USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 359 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 51 SER OG : rot 180:sc= -0.695 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -8.09! C(o=-8.8!,f=-4.7!) USER MOD Set 2.1: A 17 THR OG1 : rot 160:sc= 0.638 USER MOD Set 2.2: A 33 ASN : amide:sc= -0.198 K(o=0.81,f=-5.7!) USER MOD Set 2.3: A 36 ASN : amide:sc= 0.368 K(o=0.81,f=0.097) USER MOD Set 3.1: A 26 SER OG : rot -147:sc= 1.24 USER MOD Set 3.2: A 49 THR OG1 : rot 28:sc= -1.16! USER MOD Set 4.1: A 11 TYR OH : rot -80:sc= -3.07! USER MOD Set 4.2: A 34 LYS NZ :NH3+ -140:sc= -0.957 (180deg=-1.96!) USER MOD Single : A 9 SER OG : rot 88:sc= 0.786 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 165:sc= -0.0151 USER MOD Single : A 28 ASN : amide:sc= -0.476 X(o=-0.48,f=-0.19) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 12:sc= 0.801 USER MOD Single : A 31 TYR OH : rot 30:sc= -0.647 USER MOD Single : A 39 ASN : amide:sc= -0.853 X(o=-0.85,f=-0.92) USER MOD Single : A 44 SER OG : rot -83:sc= 1.11 USER MOD Single : A 45 ASN : amide:sc= -0.17 K(o=-0.17,f=-0.78) USER MOD Single : A 47 THR OG1 : rot -37:sc= 0.146 USER MOD Single : A 55 LYS NZ :NH3+ -154:sc= -0.0285 (180deg=-0.203) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.380 5.219 -1.484 1.00 0.00 N ATOM 70 CA VAL A 6 5.715 3.984 -2.247 1.00 0.00 C ATOM 71 C VAL A 6 5.120 4.083 -3.653 1.00 0.00 C ATOM 72 O VAL A 6 3.957 4.394 -3.825 1.00 0.00 O ATOM 73 CB VAL A 6 5.133 2.763 -1.530 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.984 1.532 -1.846 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.135 3.007 -0.019 1.00 0.00 C ATOM 0 HA VAL A 6 6.798 3.879 -2.314 1.00 0.00 H new ATOM 0 HB VAL A 6 4.111 2.597 -1.870 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.570 0.663 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.983 1.356 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.006 1.699 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.720 2.137 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.157 3.174 0.321 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.529 3.884 0.209 1.00 0.00 H new ATOM 85 N ASP A 7 5.906 3.819 -4.659 1.00 0.00 N ATOM 86 CA ASP A 7 5.383 3.895 -6.052 1.00 0.00 C ATOM 87 C ASP A 7 4.827 2.530 -6.458 1.00 0.00 C ATOM 88 O ASP A 7 5.566 1.608 -6.743 1.00 0.00 O ATOM 89 CB ASP A 7 6.514 4.289 -7.004 1.00 0.00 C ATOM 90 CG ASP A 7 5.957 4.451 -8.420 1.00 0.00 C ATOM 91 OD1 ASP A 7 5.233 3.571 -8.854 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.264 5.453 -9.045 1.00 0.00 O ATOM 0 H ASP A 7 6.888 3.554 -4.577 1.00 0.00 H new ATOM 0 HA ASP A 7 4.592 4.643 -6.103 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.973 5.221 -6.674 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.294 3.528 -6.994 1.00 0.00 H new ATOM 97 N CYS A 8 3.530 2.393 -6.487 1.00 0.00 N ATOM 98 CA CYS A 8 2.928 1.088 -6.875 1.00 0.00 C ATOM 99 C CYS A 8 2.689 1.067 -8.387 1.00 0.00 C ATOM 100 O CYS A 8 1.582 0.870 -8.846 1.00 0.00 O ATOM 101 CB CYS A 8 1.597 0.899 -6.144 1.00 0.00 C ATOM 102 SG CYS A 8 1.822 1.222 -4.377 1.00 0.00 S ATOM 0 H CYS A 8 2.862 3.129 -6.259 1.00 0.00 H new ATOM 0 HA CYS A 8 3.607 0.280 -6.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.846 1.574 -6.555 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.229 -0.116 -6.294 1.00 0.00 H new ATOM 107 N SER A 9 3.720 1.266 -9.162 1.00 0.00 N ATOM 108 CA SER A 9 3.552 1.252 -10.643 1.00 0.00 C ATOM 109 C SER A 9 3.755 -0.173 -11.150 1.00 0.00 C ATOM 110 O SER A 9 3.316 -0.535 -12.223 1.00 0.00 O ATOM 111 CB SER A 9 4.583 2.182 -11.285 1.00 0.00 C ATOM 112 OG SER A 9 4.070 3.507 -11.307 1.00 0.00 O ATOM 0 H SER A 9 4.671 1.438 -8.834 1.00 0.00 H new ATOM 0 HA SER A 9 2.552 1.596 -10.906 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.517 2.151 -10.724 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.808 1.850 -12.298 1.00 0.00 H new ATOM 0 HG SER A 9 4.301 3.961 -10.470 1.00 0.00 H new ATOM 118 N GLU A 10 4.408 -0.989 -10.371 1.00 0.00 N ATOM 119 CA GLU A 10 4.636 -2.402 -10.783 1.00 0.00 C ATOM 120 C GLU A 10 3.487 -3.259 -10.252 1.00 0.00 C ATOM 121 O GLU A 10 3.578 -4.468 -10.179 1.00 0.00 O ATOM 122 CB GLU A 10 5.959 -2.899 -10.196 1.00 0.00 C ATOM 123 CG GLU A 10 6.960 -1.744 -10.126 1.00 0.00 C ATOM 124 CD GLU A 10 6.960 -0.982 -11.453 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.800 -1.622 -12.479 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.121 0.227 -11.421 1.00 0.00 O ATOM 0 H GLU A 10 4.796 -0.737 -9.462 1.00 0.00 H new ATOM 0 HA GLU A 10 4.679 -2.470 -11.870 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.794 -3.310 -9.200 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.361 -3.704 -10.811 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.698 -1.072 -9.309 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.958 -2.127 -9.915 1.00 0.00 H new ATOM 133 N TYR A 11 2.408 -2.633 -9.872 1.00 0.00 N ATOM 134 CA TYR A 11 1.248 -3.377 -9.335 1.00 0.00 C ATOM 135 C TYR A 11 0.177 -3.481 -10.429 1.00 0.00 C ATOM 136 O TYR A 11 0.278 -2.831 -11.452 1.00 0.00 O ATOM 137 CB TYR A 11 0.729 -2.608 -8.114 1.00 0.00 C ATOM 138 CG TYR A 11 1.490 -3.080 -6.894 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.689 -2.449 -6.542 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.011 -4.150 -6.123 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.409 -2.884 -5.423 1.00 0.00 C ATOM 142 CE2 TYR A 11 1.735 -4.586 -5.004 1.00 0.00 C ATOM 143 CZ TYR A 11 2.932 -3.953 -4.656 1.00 0.00 C ATOM 144 OH TYR A 11 3.643 -4.384 -3.557 1.00 0.00 O ATOM 0 H TYR A 11 2.285 -1.621 -9.914 1.00 0.00 H new ATOM 0 HA TYR A 11 1.520 -4.388 -9.033 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.865 -1.536 -8.255 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.340 -2.779 -7.984 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.059 -1.625 -7.135 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.085 -4.637 -6.391 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.333 -2.395 -5.152 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.368 -5.411 -4.411 1.00 0.00 H new ATOM 0 HH TYR A 11 4.382 -4.957 -3.850 1.00 0.00 H new ATOM 154 N PRO A 12 -0.804 -4.311 -10.193 1.00 0.00 N ATOM 155 CA PRO A 12 -0.923 -5.094 -8.955 1.00 0.00 C ATOM 156 C PRO A 12 -0.114 -6.394 -9.040 1.00 0.00 C ATOM 157 O PRO A 12 0.475 -6.713 -10.053 1.00 0.00 O ATOM 158 CB PRO A 12 -2.425 -5.384 -8.868 1.00 0.00 C ATOM 159 CG PRO A 12 -2.987 -5.251 -10.308 1.00 0.00 C ATOM 160 CD PRO A 12 -1.898 -4.550 -11.148 1.00 0.00 C ATOM 0 HA PRO A 12 -0.537 -4.570 -8.081 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.604 -6.384 -8.473 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.917 -4.682 -8.194 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.224 -6.231 -10.723 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.910 -4.672 -10.311 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.572 -5.175 -11.979 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.264 -3.617 -11.576 1.00 0.00 H new ATOM 168 N LYS A 13 -0.085 -7.140 -7.966 1.00 0.00 N ATOM 169 CA LYS A 13 0.676 -8.421 -7.948 1.00 0.00 C ATOM 170 C LYS A 13 -0.261 -9.556 -7.514 1.00 0.00 C ATOM 171 O LYS A 13 -1.049 -9.383 -6.605 1.00 0.00 O ATOM 172 CB LYS A 13 1.825 -8.296 -6.949 1.00 0.00 C ATOM 173 CG LYS A 13 2.919 -7.401 -7.537 1.00 0.00 C ATOM 174 CD LYS A 13 4.277 -7.791 -6.946 1.00 0.00 C ATOM 175 CE LYS A 13 5.302 -7.937 -8.074 1.00 0.00 C ATOM 176 NZ LYS A 13 6.678 -7.832 -7.511 1.00 0.00 N ATOM 0 H LYS A 13 -0.561 -6.912 -7.093 1.00 0.00 H new ATOM 0 HA LYS A 13 1.072 -8.638 -8.940 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.461 -7.875 -6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.231 -9.281 -6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.941 -7.502 -8.622 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.703 -6.355 -7.319 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.608 -7.033 -6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.190 -8.728 -6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.174 -8.897 -8.574 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.145 -7.163 -8.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.375 -7.931 -8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.796 -6.906 -7.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.825 -8.586 -6.810 1.00 0.00 H new ATOM 190 N PRO A 14 -0.162 -10.682 -8.181 1.00 0.00 N ATOM 191 CA PRO A 14 -1.008 -11.857 -7.888 1.00 0.00 C ATOM 192 C PRO A 14 -0.474 -12.621 -6.674 1.00 0.00 C ATOM 193 O PRO A 14 -0.863 -13.741 -6.407 1.00 0.00 O ATOM 194 CB PRO A 14 -0.907 -12.696 -9.162 1.00 0.00 C ATOM 195 CG PRO A 14 0.398 -12.262 -9.870 1.00 0.00 C ATOM 196 CD PRO A 14 0.783 -10.886 -9.302 1.00 0.00 C ATOM 0 HA PRO A 14 -2.036 -11.594 -7.640 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.885 -13.760 -8.925 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.771 -12.530 -9.805 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.192 -12.988 -9.693 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.251 -12.206 -10.949 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.818 -10.871 -8.959 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.685 -10.103 -10.054 1.00 0.00 H new ATOM 204 N ALA A 15 0.408 -12.016 -5.938 1.00 0.00 N ATOM 205 CA ALA A 15 0.973 -12.684 -4.734 1.00 0.00 C ATOM 206 C ALA A 15 1.599 -11.622 -3.828 1.00 0.00 C ATOM 207 O ALA A 15 2.447 -10.860 -4.247 1.00 0.00 O ATOM 208 CB ALA A 15 2.041 -13.690 -5.162 1.00 0.00 C ATOM 0 H ALA A 15 0.767 -11.078 -6.118 1.00 0.00 H new ATOM 0 HA ALA A 15 0.184 -13.209 -4.196 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.455 -14.179 -4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.594 -14.439 -5.816 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.837 -13.171 -5.696 1.00 0.00 H new ATOM 214 N CYS A 16 1.178 -11.554 -2.595 1.00 0.00 N ATOM 215 CA CYS A 16 1.744 -10.528 -1.676 1.00 0.00 C ATOM 216 C CYS A 16 2.790 -11.162 -0.764 1.00 0.00 C ATOM 217 O CYS A 16 2.604 -12.245 -0.245 1.00 0.00 O ATOM 218 CB CYS A 16 0.621 -9.929 -0.824 1.00 0.00 C ATOM 219 SG CYS A 16 -0.619 -9.197 -1.915 1.00 0.00 S ATOM 0 H CYS A 16 0.469 -12.162 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 16 2.215 -9.743 -2.267 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.167 -10.701 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.023 -9.173 -0.150 1.00 0.00 H new ATOM 224 N THR A 17 3.887 -10.488 -0.554 1.00 0.00 N ATOM 225 CA THR A 17 4.940 -11.045 0.336 1.00 0.00 C ATOM 226 C THR A 17 4.299 -11.411 1.673 1.00 0.00 C ATOM 227 O THR A 17 3.098 -11.327 1.834 1.00 0.00 O ATOM 228 CB THR A 17 6.031 -9.997 0.558 1.00 0.00 C ATOM 229 OG1 THR A 17 5.446 -8.703 0.567 1.00 0.00 O ATOM 230 CG2 THR A 17 7.062 -10.085 -0.569 1.00 0.00 C ATOM 0 H THR A 17 4.098 -9.577 -0.960 1.00 0.00 H new ATOM 0 HA THR A 17 5.387 -11.929 -0.119 1.00 0.00 H new ATOM 0 HB THR A 17 6.524 -10.181 1.513 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.049 -8.075 1.016 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.839 -9.338 -0.410 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.510 -11.079 -0.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.572 -9.901 -1.525 1.00 0.00 H new ATOM 238 N LEU A 18 5.076 -11.821 2.636 1.00 0.00 N ATOM 239 CA LEU A 18 4.467 -12.189 3.940 1.00 0.00 C ATOM 240 C LEU A 18 5.044 -11.333 5.070 1.00 0.00 C ATOM 241 O LEU A 18 4.533 -11.337 6.174 1.00 0.00 O ATOM 242 CB LEU A 18 4.728 -13.670 4.227 1.00 0.00 C ATOM 243 CG LEU A 18 6.224 -13.896 4.445 1.00 0.00 C ATOM 244 CD1 LEU A 18 6.487 -14.179 5.926 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.687 -15.092 3.610 1.00 0.00 C ATOM 0 H LEU A 18 6.090 -11.916 2.578 1.00 0.00 H new ATOM 0 HA LEU A 18 3.393 -12.009 3.886 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.171 -13.983 5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.376 -14.279 3.395 1.00 0.00 H new ATOM 0 HG LEU A 18 6.773 -13.005 4.141 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.554 -14.340 6.082 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.158 -13.329 6.523 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.937 -15.070 6.229 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.754 -15.253 3.765 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.137 -15.983 3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.500 -14.893 2.555 1.00 0.00 H new ATOM 257 N GLU A 19 6.083 -10.582 4.820 1.00 0.00 N ATOM 258 CA GLU A 19 6.633 -9.729 5.899 1.00 0.00 C ATOM 259 C GLU A 19 5.514 -8.825 6.377 1.00 0.00 C ATOM 260 O GLU A 19 4.362 -9.017 6.040 1.00 0.00 O ATOM 261 CB GLU A 19 7.792 -8.881 5.367 1.00 0.00 C ATOM 262 CG GLU A 19 7.351 -8.137 4.107 1.00 0.00 C ATOM 263 CD GLU A 19 7.867 -8.878 2.874 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.284 -10.015 3.020 1.00 0.00 O ATOM 265 OE2 GLU A 19 7.835 -8.297 1.801 1.00 0.00 O ATOM 0 H GLU A 19 6.567 -10.526 3.924 1.00 0.00 H new ATOM 0 HA GLU A 19 7.011 -10.345 6.715 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.113 -8.169 6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.648 -9.517 5.144 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.264 -8.067 4.074 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.736 -7.117 4.120 1.00 0.00 H new ATOM 272 N TYR A 20 5.826 -7.844 7.151 1.00 0.00 N ATOM 273 CA TYR A 20 4.745 -6.943 7.630 1.00 0.00 C ATOM 274 C TYR A 20 5.169 -5.485 7.550 1.00 0.00 C ATOM 275 O TYR A 20 6.208 -5.079 8.029 1.00 0.00 O ATOM 276 CB TYR A 20 4.359 -7.287 9.065 1.00 0.00 C ATOM 277 CG TYR A 20 3.036 -6.637 9.397 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.979 -6.682 8.475 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.864 -5.988 10.624 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.754 -6.077 8.781 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.639 -5.383 10.931 1.00 0.00 C ATOM 282 CZ TYR A 20 0.585 -5.427 10.009 1.00 0.00 C ATOM 283 OH TYR A 20 -0.621 -4.830 10.313 1.00 0.00 O ATOM 0 H TYR A 20 6.767 -7.621 7.475 1.00 0.00 H new ATOM 0 HA TYR A 20 3.882 -7.089 6.981 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.286 -8.368 9.185 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.130 -6.941 9.754 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.111 -7.184 7.528 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.676 -5.953 11.335 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.059 -6.112 8.071 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.507 -4.882 11.879 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.658 -4.638 11.273 1.00 0.00 H new ATOM 293 N ARG A 21 4.330 -4.706 6.948 1.00 0.00 N ATOM 294 CA ARG A 21 4.581 -3.248 6.797 1.00 0.00 C ATOM 295 C ARG A 21 3.235 -2.597 6.489 1.00 0.00 C ATOM 296 O ARG A 21 2.929 -2.322 5.348 1.00 0.00 O ATOM 297 CB ARG A 21 5.555 -3.003 5.641 1.00 0.00 C ATOM 298 CG ARG A 21 6.874 -3.729 5.916 1.00 0.00 C ATOM 299 CD ARG A 21 7.882 -3.388 4.815 1.00 0.00 C ATOM 300 NE ARG A 21 8.175 -4.609 4.012 1.00 0.00 N ATOM 301 CZ ARG A 21 9.409 -4.919 3.722 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.315 -4.930 4.660 1.00 0.00 N ATOM 303 NH2 ARG A 21 9.735 -5.215 2.494 1.00 0.00 N ATOM 0 H ARG A 21 3.451 -5.025 6.540 1.00 0.00 H new ATOM 0 HA ARG A 21 5.020 -2.831 7.703 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.121 -3.358 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.734 -1.934 5.524 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.268 -3.434 6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.708 -4.806 5.952 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.482 -2.604 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.801 -3.001 5.256 1.00 0.00 H new ATOM 0 HE ARG A 21 7.411 -5.202 3.689 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.059 -4.696 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.280 -5.172 4.434 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.026 -5.204 1.761 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.699 -5.457 2.267 1.00 0.00 H new ATOM 317 N PRO A 22 2.453 -2.403 7.517 1.00 0.00 N ATOM 318 CA PRO A 22 1.100 -1.840 7.379 1.00 0.00 C ATOM 319 C PRO A 22 1.125 -0.408 6.876 1.00 0.00 C ATOM 320 O PRO A 22 1.634 0.476 7.523 1.00 0.00 O ATOM 321 CB PRO A 22 0.514 -1.937 8.792 1.00 0.00 C ATOM 322 CG PRO A 22 1.719 -2.066 9.748 1.00 0.00 C ATOM 323 CD PRO A 22 2.859 -2.675 8.911 1.00 0.00 C ATOM 0 HA PRO A 22 0.503 -2.377 6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.079 -1.054 9.029 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.148 -2.798 8.881 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.005 -1.094 10.149 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.476 -2.703 10.599 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.819 -2.214 9.146 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.965 -3.744 9.096 1.00 0.00 H new ATOM 331 N LEU A 23 0.573 -0.170 5.717 1.00 0.00 N ATOM 332 CA LEU A 23 0.562 1.209 5.193 1.00 0.00 C ATOM 333 C LEU A 23 -0.868 1.734 5.260 1.00 0.00 C ATOM 334 O LEU A 23 -1.797 1.122 4.771 1.00 0.00 O ATOM 335 CB LEU A 23 1.074 1.205 3.759 1.00 0.00 C ATOM 336 CG LEU A 23 2.278 0.268 3.670 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.111 -0.656 2.478 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.553 1.085 3.500 1.00 0.00 C ATOM 0 H LEU A 23 0.134 -0.871 5.120 1.00 0.00 H new ATOM 0 HA LEU A 23 1.210 1.856 5.785 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.289 0.876 3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.357 2.213 3.456 1.00 0.00 H new ATOM 0 HG LEU A 23 2.345 -0.321 4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.969 -1.325 2.413 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.201 -1.244 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.043 -0.064 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.410 0.414 3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.487 1.676 2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.676 1.750 4.355 1.00 0.00 H new ATOM 350 N CYS A 24 -1.044 2.854 5.887 1.00 0.00 N ATOM 351 CA CYS A 24 -2.408 3.436 6.026 1.00 0.00 C ATOM 352 C CYS A 24 -2.797 4.126 4.718 1.00 0.00 C ATOM 353 O CYS A 24 -1.972 4.345 3.854 1.00 0.00 O ATOM 354 CB CYS A 24 -2.397 4.457 7.171 1.00 0.00 C ATOM 355 SG CYS A 24 -4.063 5.115 7.444 1.00 0.00 S ATOM 0 H CYS A 24 -0.297 3.401 6.315 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.131 2.651 6.245 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.031 3.986 8.083 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.711 5.271 6.935 1.00 0.00 H new ATOM 360 N GLY A 25 -4.052 4.442 4.559 1.00 0.00 N ATOM 361 CA GLY A 25 -4.519 5.101 3.305 1.00 0.00 C ATOM 362 C GLY A 25 -5.390 6.316 3.628 1.00 0.00 C ATOM 363 O GLY A 25 -5.725 6.569 4.767 1.00 0.00 O ATOM 0 H GLY A 25 -4.782 4.271 5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.661 5.410 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.085 4.390 2.703 1.00 0.00 H new ATOM 367 N SER A 26 -5.742 7.082 2.629 1.00 0.00 N ATOM 368 CA SER A 26 -6.575 8.296 2.875 1.00 0.00 C ATOM 369 C SER A 26 -7.959 7.880 3.367 1.00 0.00 C ATOM 370 O SER A 26 -8.553 8.534 4.202 1.00 0.00 O ATOM 371 CB SER A 26 -6.712 9.103 1.584 1.00 0.00 C ATOM 372 OG SER A 26 -6.252 8.326 0.488 1.00 0.00 O ATOM 0 H SER A 26 -5.489 6.920 1.654 1.00 0.00 H new ATOM 0 HA SER A 26 -6.091 8.912 3.633 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.753 9.388 1.430 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.136 10.026 1.657 1.00 0.00 H new ATOM 0 HG SER A 26 -5.851 8.915 -0.185 1.00 0.00 H new ATOM 378 N ASP A 27 -8.477 6.791 2.871 1.00 0.00 N ATOM 379 CA ASP A 27 -9.818 6.338 3.331 1.00 0.00 C ATOM 380 C ASP A 27 -9.748 6.019 4.829 1.00 0.00 C ATOM 381 O ASP A 27 -10.757 5.830 5.478 1.00 0.00 O ATOM 382 CB ASP A 27 -10.234 5.090 2.549 1.00 0.00 C ATOM 383 CG ASP A 27 -9.428 3.886 3.034 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.317 3.713 2.563 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.937 3.158 3.870 1.00 0.00 O ATOM 0 H ASP A 27 -8.032 6.198 2.170 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.555 7.123 3.160 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.300 4.904 2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.068 5.245 1.483 1.00 0.00 H new ATOM 390 N ASN A 28 -8.554 5.960 5.373 1.00 0.00 N ATOM 391 CA ASN A 28 -8.384 5.659 6.828 1.00 0.00 C ATOM 392 C ASN A 28 -8.367 4.147 7.036 1.00 0.00 C ATOM 393 O ASN A 28 -8.772 3.644 8.065 1.00 0.00 O ATOM 394 CB ASN A 28 -9.525 6.281 7.638 1.00 0.00 C ATOM 395 CG ASN A 28 -9.119 6.364 9.110 1.00 0.00 C ATOM 396 OD1 ASN A 28 -9.847 5.925 9.979 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.977 6.910 9.431 1.00 0.00 N ATOM 0 H ASN A 28 -7.683 6.109 4.864 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.441 6.085 7.170 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.756 7.276 7.257 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.429 5.681 7.532 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.697 6.968 10.410 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.365 7.279 8.703 1.00 0.00 H new ATOM 404 N LYS A 29 -7.895 3.420 6.063 1.00 0.00 N ATOM 405 CA LYS A 29 -7.840 1.946 6.191 1.00 0.00 C ATOM 406 C LYS A 29 -6.378 1.499 6.198 1.00 0.00 C ATOM 407 O LYS A 29 -5.547 2.050 5.500 1.00 0.00 O ATOM 408 CB LYS A 29 -8.563 1.317 5.002 1.00 0.00 C ATOM 409 CG LYS A 29 -8.257 -0.175 4.957 1.00 0.00 C ATOM 410 CD LYS A 29 -9.562 -0.961 4.832 1.00 0.00 C ATOM 411 CE LYS A 29 -9.771 -1.388 3.377 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.621 -2.612 3.335 1.00 0.00 N ATOM 0 H LYS A 29 -7.544 3.790 5.180 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.320 1.632 7.118 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.638 1.477 5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.244 1.793 4.075 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.604 -0.398 4.113 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.725 -0.475 5.860 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.532 -1.839 5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.400 -0.348 5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.246 -0.583 2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.809 -1.584 2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.763 -2.902 2.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.151 -3.379 3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.543 -2.410 3.772 1.00 0.00 H new ATOM 426 N THR A 30 -6.061 0.501 6.973 1.00 0.00 N ATOM 427 CA THR A 30 -4.656 0.009 7.018 1.00 0.00 C ATOM 428 C THR A 30 -4.501 -1.112 5.991 1.00 0.00 C ATOM 429 O THR A 30 -5.452 -1.786 5.646 1.00 0.00 O ATOM 430 CB THR A 30 -4.351 -0.541 8.419 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.337 0.531 9.353 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.989 -1.249 8.416 1.00 0.00 C ATOM 0 H THR A 30 -6.714 0.004 7.578 1.00 0.00 H new ATOM 0 HA THR A 30 -3.968 0.824 6.793 1.00 0.00 H new ATOM 0 HB THR A 30 -5.121 -1.258 8.703 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.712 1.334 8.935 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.778 -1.637 9.413 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.009 -2.073 7.703 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.211 -0.541 8.131 1.00 0.00 H new ATOM 440 N TYR A 31 -3.312 -1.338 5.514 1.00 0.00 N ATOM 441 CA TYR A 31 -3.099 -2.432 4.533 1.00 0.00 C ATOM 442 C TYR A 31 -2.035 -3.360 5.103 1.00 0.00 C ATOM 443 O TYR A 31 -0.966 -2.923 5.466 1.00 0.00 O ATOM 444 CB TYR A 31 -2.655 -1.869 3.173 1.00 0.00 C ATOM 445 CG TYR A 31 -3.843 -1.229 2.488 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.255 0.058 2.858 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.537 -1.926 1.491 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.361 0.647 2.230 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.641 -1.336 0.862 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.052 -0.050 1.233 1.00 0.00 C ATOM 451 OH TYR A 31 -7.143 0.530 0.616 1.00 0.00 O ATOM 0 H TYR A 31 -2.476 -0.810 5.763 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.029 -2.976 4.367 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.861 -1.135 3.311 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.247 -2.666 2.551 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.721 0.596 3.627 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.221 -2.919 1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.680 1.639 2.516 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.175 -1.873 0.092 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.032 1.504 0.602 1.00 0.00 H new ATOM 461 N GLY A 32 -2.339 -4.630 5.226 1.00 0.00 N ATOM 462 CA GLY A 32 -1.365 -5.590 5.825 1.00 0.00 C ATOM 463 C GLY A 32 0.068 -5.205 5.466 1.00 0.00 C ATOM 464 O GLY A 32 0.918 -5.079 6.325 1.00 0.00 O ATOM 0 H GLY A 32 -3.225 -5.043 4.935 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.482 -5.604 6.909 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.575 -6.598 5.468 1.00 0.00 H new ATOM 468 N ASN A 33 0.351 -5.007 4.210 1.00 0.00 N ATOM 469 CA ASN A 33 1.737 -4.623 3.833 1.00 0.00 C ATOM 470 C ASN A 33 1.739 -3.856 2.512 1.00 0.00 C ATOM 471 O ASN A 33 0.735 -3.326 2.086 1.00 0.00 O ATOM 472 CB ASN A 33 2.623 -5.867 3.731 1.00 0.00 C ATOM 473 CG ASN A 33 2.118 -6.802 2.632 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.169 -6.495 1.938 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.724 -7.945 2.451 1.00 0.00 N ATOM 0 H ASN A 33 -0.309 -5.093 3.437 1.00 0.00 H new ATOM 0 HA ASN A 33 2.140 -3.972 4.609 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.651 -5.571 3.520 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.632 -6.392 4.686 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.401 -8.584 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.520 -8.198 3.036 1.00 0.00 H new ATOM 482 N LYS A 34 2.876 -3.759 1.890 1.00 0.00 N ATOM 483 CA LYS A 34 2.978 -2.988 0.617 1.00 0.00 C ATOM 484 C LYS A 34 2.159 -3.634 -0.500 1.00 0.00 C ATOM 485 O LYS A 34 1.504 -2.952 -1.250 1.00 0.00 O ATOM 486 CB LYS A 34 4.444 -2.897 0.198 1.00 0.00 C ATOM 487 CG LYS A 34 5.149 -4.223 0.497 1.00 0.00 C ATOM 488 CD LYS A 34 6.406 -4.335 -0.365 1.00 0.00 C ATOM 489 CE LYS A 34 6.030 -4.163 -1.836 1.00 0.00 C ATOM 490 NZ LYS A 34 6.358 -2.776 -2.273 1.00 0.00 N ATOM 0 H LYS A 34 3.748 -4.183 2.208 1.00 0.00 H new ATOM 0 HA LYS A 34 2.575 -1.990 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.515 -2.668 -0.865 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.935 -2.084 0.733 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.413 -4.277 1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.479 -5.058 0.293 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.130 -3.575 -0.072 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.881 -5.304 -0.211 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.570 -4.886 -2.448 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.967 -4.358 -1.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.604 -2.420 -2.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.440 -2.160 -1.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.260 -2.779 -2.791 1.00 0.00 H new ATOM 504 N CYS A 35 2.186 -4.922 -0.644 1.00 0.00 N ATOM 505 CA CYS A 35 1.393 -5.534 -1.733 1.00 0.00 C ATOM 506 C CYS A 35 -0.063 -5.104 -1.598 1.00 0.00 C ATOM 507 O CYS A 35 -0.692 -4.675 -2.544 1.00 0.00 O ATOM 508 CB CYS A 35 1.469 -7.050 -1.632 1.00 0.00 C ATOM 509 SG CYS A 35 0.425 -7.788 -2.912 1.00 0.00 S ATOM 0 H CYS A 35 2.716 -5.571 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 35 1.792 -5.209 -2.694 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.500 -7.383 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.141 -7.377 -0.645 1.00 0.00 H new ATOM 514 N ASN A 36 -0.601 -5.242 -0.424 1.00 0.00 N ATOM 515 CA ASN A 36 -2.027 -4.868 -0.194 1.00 0.00 C ATOM 516 C ASN A 36 -2.244 -3.370 -0.456 1.00 0.00 C ATOM 517 O ASN A 36 -3.114 -2.986 -1.212 1.00 0.00 O ATOM 518 CB ASN A 36 -2.405 -5.196 1.253 1.00 0.00 C ATOM 519 CG ASN A 36 -2.704 -6.693 1.373 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.839 -7.110 1.263 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.723 -7.526 1.597 1.00 0.00 N ATOM 0 H ASN A 36 -0.113 -5.601 0.397 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.656 -5.434 -0.881 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.591 -4.921 1.924 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.276 -4.614 1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.911 -8.525 1.679 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.769 -7.177 1.690 1.00 0.00 H new ATOM 528 N PHE A 37 -1.475 -2.522 0.174 1.00 0.00 N ATOM 529 CA PHE A 37 -1.654 -1.051 -0.030 1.00 0.00 C ATOM 530 C PHE A 37 -1.613 -0.720 -1.510 1.00 0.00 C ATOM 531 O PHE A 37 -2.441 -0.005 -2.041 1.00 0.00 O ATOM 532 CB PHE A 37 -0.534 -0.287 0.691 1.00 0.00 C ATOM 533 CG PHE A 37 -0.784 1.180 0.541 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.893 1.785 1.122 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.104 1.919 -0.225 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.114 3.158 0.932 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.103 3.287 -0.416 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.214 3.908 0.163 1.00 0.00 C ATOM 0 H PHE A 37 -0.731 -2.782 0.821 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.621 -0.756 0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.508 -0.560 1.746 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.436 -0.551 0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.581 1.202 1.716 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.958 1.436 -0.675 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.975 3.635 1.377 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.592 3.863 -1.009 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.378 4.965 0.018 1.00 0.00 H new ATOM 548 N CYS A 38 -0.641 -1.238 -2.156 1.00 0.00 N ATOM 549 CA CYS A 38 -0.467 -0.991 -3.611 1.00 0.00 C ATOM 550 C CYS A 38 -1.642 -1.592 -4.377 1.00 0.00 C ATOM 551 O CYS A 38 -2.035 -1.092 -5.409 1.00 0.00 O ATOM 552 CB CYS A 38 0.840 -1.628 -4.087 1.00 0.00 C ATOM 553 SG CYS A 38 2.237 -0.591 -3.588 1.00 0.00 S ATOM 0 H CYS A 38 0.068 -1.841 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.431 0.083 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.945 -2.627 -3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.827 -1.742 -5.171 1.00 0.00 H new ATOM 558 N ASN A 39 -2.218 -2.653 -3.883 1.00 0.00 N ATOM 559 CA ASN A 39 -3.372 -3.256 -4.590 1.00 0.00 C ATOM 560 C ASN A 39 -4.571 -2.323 -4.445 1.00 0.00 C ATOM 561 O ASN A 39 -5.488 -2.342 -5.240 1.00 0.00 O ATOM 562 CB ASN A 39 -3.687 -4.614 -3.970 1.00 0.00 C ATOM 563 CG ASN A 39 -2.943 -5.699 -4.735 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.162 -5.888 -5.915 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.070 -6.427 -4.109 1.00 0.00 N ATOM 0 H ASN A 39 -1.937 -3.124 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.142 -3.394 -5.646 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.392 -4.625 -2.921 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.760 -4.801 -4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.566 -7.160 -4.608 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.888 -6.266 -3.118 1.00 0.00 H new ATOM 572 N ALA A 40 -4.556 -1.488 -3.443 1.00 0.00 N ATOM 573 CA ALA A 40 -5.679 -0.532 -3.258 1.00 0.00 C ATOM 574 C ALA A 40 -5.431 0.667 -4.169 1.00 0.00 C ATOM 575 O ALA A 40 -6.345 1.326 -4.615 1.00 0.00 O ATOM 576 CB ALA A 40 -5.732 -0.073 -1.801 1.00 0.00 C ATOM 0 H ALA A 40 -3.814 -1.428 -2.746 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.628 -1.008 -3.507 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.557 0.628 -1.670 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.883 -0.936 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.794 0.417 -1.540 1.00 0.00 H new ATOM 582 N VAL A 41 -4.188 0.938 -4.458 1.00 0.00 N ATOM 583 CA VAL A 41 -3.849 2.077 -5.355 1.00 0.00 C ATOM 584 C VAL A 41 -4.108 1.654 -6.800 1.00 0.00 C ATOM 585 O VAL A 41 -4.458 2.455 -7.646 1.00 0.00 O ATOM 586 CB VAL A 41 -2.367 2.416 -5.192 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.996 3.575 -6.120 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.090 2.803 -3.736 1.00 0.00 C ATOM 0 H VAL A 41 -3.386 0.414 -4.108 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.456 2.947 -5.104 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.765 1.546 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.939 3.813 -6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.189 3.289 -7.154 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.596 4.450 -5.868 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.034 3.045 -3.618 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.693 3.671 -3.469 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.346 1.969 -3.083 1.00 0.00 H new ATOM 598 N VAL A 42 -3.922 0.396 -7.083 1.00 0.00 N ATOM 599 CA VAL A 42 -4.136 -0.111 -8.466 1.00 0.00 C ATOM 600 C VAL A 42 -5.606 -0.481 -8.670 1.00 0.00 C ATOM 601 O VAL A 42 -6.123 -0.425 -9.768 1.00 0.00 O ATOM 602 CB VAL A 42 -3.276 -1.360 -8.675 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.811 -1.028 -8.404 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.720 -2.458 -7.709 1.00 0.00 C ATOM 0 H VAL A 42 -3.628 -0.310 -6.408 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.859 0.665 -9.179 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.393 -1.702 -9.703 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.202 -1.920 -8.554 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.483 -0.245 -9.088 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.700 -0.682 -7.376 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.106 -3.346 -7.860 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.606 -2.108 -6.683 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.766 -2.704 -7.894 1.00 0.00 H new ATOM 614 N GLU A 43 -6.282 -0.865 -7.625 1.00 0.00 N ATOM 615 CA GLU A 43 -7.712 -1.245 -7.769 1.00 0.00 C ATOM 616 C GLU A 43 -8.588 -0.022 -7.519 1.00 0.00 C ATOM 617 O GLU A 43 -9.724 0.038 -7.948 1.00 0.00 O ATOM 618 CB GLU A 43 -8.065 -2.343 -6.763 1.00 0.00 C ATOM 619 CG GLU A 43 -8.945 -3.390 -7.445 1.00 0.00 C ATOM 620 CD GLU A 43 -10.068 -3.808 -6.496 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.785 -4.005 -5.325 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.192 -3.924 -6.955 1.00 0.00 O ATOM 0 H GLU A 43 -5.906 -0.932 -6.679 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.884 -1.619 -8.778 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.156 -2.808 -6.381 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.587 -1.914 -5.908 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.365 -2.984 -8.366 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.347 -4.258 -7.723 1.00 0.00 H new ATOM 629 N SER A 44 -8.075 0.953 -6.820 1.00 0.00 N ATOM 630 CA SER A 44 -8.895 2.161 -6.540 1.00 0.00 C ATOM 631 C SER A 44 -8.695 3.189 -7.653 1.00 0.00 C ATOM 632 O SER A 44 -9.107 4.327 -7.539 1.00 0.00 O ATOM 633 CB SER A 44 -8.473 2.772 -5.204 1.00 0.00 C ATOM 634 OG SER A 44 -7.271 3.507 -5.386 1.00 0.00 O ATOM 0 H SER A 44 -7.131 0.964 -6.434 1.00 0.00 H new ATOM 0 HA SER A 44 -9.946 1.876 -6.493 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.259 3.425 -4.825 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.325 1.987 -4.462 1.00 0.00 H new ATOM 0 HG SER A 44 -6.505 2.897 -5.346 1.00 0.00 H new ATOM 640 N ASN A 45 -8.056 2.807 -8.722 1.00 0.00 N ATOM 641 CA ASN A 45 -7.826 3.777 -9.824 1.00 0.00 C ATOM 642 C ASN A 45 -6.726 4.751 -9.397 1.00 0.00 C ATOM 643 O ASN A 45 -6.492 5.762 -10.029 1.00 0.00 O ATOM 644 CB ASN A 45 -9.113 4.555 -10.101 1.00 0.00 C ATOM 645 CG ASN A 45 -9.258 4.784 -11.606 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.056 3.879 -12.391 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.606 5.963 -12.043 1.00 0.00 N ATOM 0 H ASN A 45 -7.685 1.870 -8.879 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.527 3.247 -10.728 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.973 4.003 -9.722 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -9.092 5.511 -9.577 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.709 6.126 -13.045 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.775 6.722 -11.383 1.00 0.00 H new ATOM 654 N GLY A 46 -6.051 4.450 -8.318 1.00 0.00 N ATOM 655 CA GLY A 46 -4.965 5.344 -7.828 1.00 0.00 C ATOM 656 C GLY A 46 -5.567 6.552 -7.106 1.00 0.00 C ATOM 657 O GLY A 46 -4.894 7.529 -6.845 1.00 0.00 O ATOM 0 H GLY A 46 -6.209 3.616 -7.752 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.309 4.796 -7.152 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.353 5.678 -8.665 1.00 0.00 H new ATOM 661 N THR A 47 -6.826 6.488 -6.764 1.00 0.00 N ATOM 662 CA THR A 47 -7.458 7.629 -6.041 1.00 0.00 C ATOM 663 C THR A 47 -7.084 7.544 -4.560 1.00 0.00 C ATOM 664 O THR A 47 -7.351 8.443 -3.787 1.00 0.00 O ATOM 665 CB THR A 47 -8.980 7.551 -6.187 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.571 8.688 -5.573 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.494 6.278 -5.512 1.00 0.00 C ATOM 0 H THR A 47 -7.442 5.698 -6.953 1.00 0.00 H new ATOM 0 HA THR A 47 -7.106 8.571 -6.460 1.00 0.00 H new ATOM 0 HB THR A 47 -9.244 7.530 -7.244 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.069 8.921 -4.764 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.578 6.223 -5.616 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.039 5.407 -5.984 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.232 6.296 -4.454 1.00 0.00 H new ATOM 675 N LEU A 48 -6.466 6.466 -4.163 1.00 0.00 N ATOM 676 CA LEU A 48 -6.067 6.299 -2.750 1.00 0.00 C ATOM 677 C LEU A 48 -4.781 7.086 -2.495 1.00 0.00 C ATOM 678 O LEU A 48 -4.064 7.446 -3.408 1.00 0.00 O ATOM 679 CB LEU A 48 -5.841 4.792 -2.507 1.00 0.00 C ATOM 680 CG LEU A 48 -4.697 4.538 -1.515 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.218 4.721 -0.092 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.181 3.111 -1.708 1.00 0.00 C ATOM 0 H LEU A 48 -6.220 5.686 -4.772 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.835 6.673 -2.073 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.759 4.344 -2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.616 4.301 -3.454 1.00 0.00 H new ATOM 0 HG LEU A 48 -3.883 5.242 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.410 4.542 0.617 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.590 5.738 0.031 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.027 4.014 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.368 2.920 -1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.990 2.404 -1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.817 2.991 -2.728 1.00 0.00 H new ATOM 694 N THR A 49 -4.469 7.317 -1.255 1.00 0.00 N ATOM 695 CA THR A 49 -3.219 8.032 -0.924 1.00 0.00 C ATOM 696 C THR A 49 -2.693 7.505 0.400 1.00 0.00 C ATOM 697 O THR A 49 -3.387 7.463 1.397 1.00 0.00 O ATOM 698 CB THR A 49 -3.461 9.528 -0.822 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.520 9.788 0.087 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.818 10.067 -2.199 1.00 0.00 C ATOM 0 H THR A 49 -5.033 7.037 -0.453 1.00 0.00 H new ATOM 0 HA THR A 49 -2.489 7.861 -1.715 1.00 0.00 H new ATOM 0 HB THR A 49 -2.559 10.019 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.563 9.070 0.753 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.994 11.141 -2.135 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.997 9.874 -2.889 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.720 9.573 -2.561 1.00 0.00 H new ATOM 708 N LEU A 50 -1.470 7.093 0.402 1.00 0.00 N ATOM 709 CA LEU A 50 -0.853 6.545 1.629 1.00 0.00 C ATOM 710 C LEU A 50 -0.907 7.601 2.740 1.00 0.00 C ATOM 711 O LEU A 50 -0.451 8.716 2.575 1.00 0.00 O ATOM 712 CB LEU A 50 0.595 6.193 1.293 1.00 0.00 C ATOM 713 CG LEU A 50 1.405 5.945 2.558 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.388 4.452 2.878 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.839 6.396 2.305 1.00 0.00 C ATOM 0 H LEU A 50 -0.856 7.112 -0.412 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.383 5.658 1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.620 5.305 0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.047 7.004 0.721 1.00 0.00 H new ATOM 0 HG LEU A 50 0.982 6.498 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.966 4.267 3.783 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.360 4.124 3.031 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.826 3.897 2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.437 6.227 3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.258 5.827 1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.848 7.458 2.058 1.00 0.00 H new ATOM 727 N SER A 51 -1.467 7.254 3.863 1.00 0.00 N ATOM 728 CA SER A 51 -1.569 8.217 4.996 1.00 0.00 C ATOM 729 C SER A 51 -0.280 8.224 5.778 1.00 0.00 C ATOM 730 O SER A 51 0.051 9.179 6.447 1.00 0.00 O ATOM 731 CB SER A 51 -2.745 7.796 5.883 1.00 0.00 C ATOM 732 OG SER A 51 -3.060 8.836 6.799 1.00 0.00 O ATOM 0 H SER A 51 -1.864 6.333 4.048 1.00 0.00 H new ATOM 0 HA SER A 51 -1.741 9.227 4.624 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.614 7.569 5.265 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.493 6.885 6.427 1.00 0.00 H new ATOM 0 HG SER A 51 -3.813 8.559 7.362 1.00 0.00 H new ATOM 738 N HIS A 52 0.442 7.165 5.669 1.00 0.00 N ATOM 739 CA HIS A 52 1.746 7.044 6.391 1.00 0.00 C ATOM 740 C HIS A 52 2.050 5.562 6.615 1.00 0.00 C ATOM 741 O HIS A 52 1.174 4.731 6.539 1.00 0.00 O ATOM 742 CB HIS A 52 1.666 7.740 7.759 1.00 0.00 C ATOM 743 CG HIS A 52 0.423 7.301 8.489 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.444 6.255 9.397 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.880 7.745 8.461 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.803 6.099 9.874 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.652 6.983 9.338 1.00 0.00 N ATOM 0 H HIS A 52 0.191 6.355 5.103 1.00 0.00 H new ATOM 0 HA HIS A 52 2.528 7.513 5.794 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.549 7.499 8.351 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.656 8.822 7.626 1.00 0.00 H new ATOM 0 HD1 HIS A 52 1.260 5.702 9.657 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.248 8.558 7.853 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.085 5.352 10.601 1.00 0.00 H new ATOM 755 N PHE A 53 3.275 5.217 6.906 1.00 0.00 N ATOM 756 CA PHE A 53 3.592 3.784 7.144 1.00 0.00 C ATOM 757 C PHE A 53 2.949 3.349 8.459 1.00 0.00 C ATOM 758 O PHE A 53 2.449 4.155 9.211 1.00 0.00 O ATOM 759 CB PHE A 53 5.105 3.591 7.227 1.00 0.00 C ATOM 760 CG PHE A 53 5.697 3.703 5.846 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.940 4.965 5.295 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.000 2.547 5.115 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.488 5.074 4.013 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.549 2.656 3.833 1.00 0.00 C ATOM 765 CZ PHE A 53 6.793 3.920 3.281 1.00 0.00 C ATOM 0 H PHE A 53 4.062 5.860 6.988 1.00 0.00 H new ATOM 0 HA PHE A 53 3.204 3.183 6.322 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.543 4.341 7.885 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.336 2.616 7.656 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.705 5.855 5.859 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.810 1.573 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.676 6.049 3.587 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.785 1.766 3.269 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.216 4.004 2.291 1.00 0.00 H new ATOM 775 N GLY A 54 2.958 2.082 8.743 1.00 0.00 N ATOM 776 CA GLY A 54 2.342 1.600 10.009 1.00 0.00 C ATOM 777 C GLY A 54 0.816 1.552 9.853 1.00 0.00 C ATOM 778 O GLY A 54 0.279 1.771 8.787 1.00 0.00 O ATOM 0 H GLY A 54 3.365 1.356 8.154 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.724 0.610 10.257 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.613 2.261 10.832 1.00 0.00 H new ATOM 782 N LYS A 55 0.114 1.295 10.918 1.00 0.00 N ATOM 783 CA LYS A 55 -1.373 1.253 10.841 1.00 0.00 C ATOM 784 C LYS A 55 -1.935 2.646 11.138 1.00 0.00 C ATOM 785 O LYS A 55 -1.355 3.417 11.875 1.00 0.00 O ATOM 786 CB LYS A 55 -1.916 0.254 11.867 1.00 0.00 C ATOM 787 CG LYS A 55 -0.860 -0.816 12.169 1.00 0.00 C ATOM 788 CD LYS A 55 -1.536 -2.183 12.297 1.00 0.00 C ATOM 789 CE LYS A 55 -2.777 -2.063 13.187 1.00 0.00 C ATOM 790 NZ LYS A 55 -3.989 -2.418 12.398 1.00 0.00 N ATOM 0 H LYS A 55 0.505 1.111 11.842 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.675 0.941 9.841 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.190 0.775 12.784 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.822 -0.216 11.485 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.115 -0.841 11.374 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.334 -0.572 13.092 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.818 -2.554 11.312 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.840 -2.906 12.723 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.685 -2.724 14.049 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.865 -1.047 13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.820 -1.942 12.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.863 -2.112 11.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.132 -3.448 12.426 1.00 0.00 H new ATOM 804 N CYS A 56 -3.063 2.971 10.567 1.00 0.00 N ATOM 805 CA CYS A 56 -3.671 4.310 10.809 1.00 0.00 C ATOM 806 C CYS A 56 -3.771 4.563 12.314 1.00 0.00 C ATOM 807 O CYS A 56 -3.409 3.675 13.070 1.00 0.00 O ATOM 808 CB CYS A 56 -5.070 4.354 10.188 1.00 0.00 C ATOM 809 SG CYS A 56 -5.006 3.682 8.509 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.204 5.642 12.687 1.00 0.00 O ATOM 0 H CYS A 56 -3.592 2.364 9.941 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.047 5.079 10.354 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.768 3.777 10.796 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.438 5.380 10.167 1.00 0.00 H new