USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 380 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 5 THR OG1 : rot 37:sc= 0.297 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0147 USER MOD Single : A 14 SER OG : rot 118:sc= 1.32 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 105:sc= -1.01 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -39:sc= 0.253 USER MOD Single : A 27 GLN : amide:sc= -0.121 K(o=-0.12,f=-2.4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.2!) USER MOD Single : A 38 SER OG : rot -67:sc= 0.963 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.251 K(o=-0.25,f=-1.1!) USER MOD Single : A 55 LYS NZ :NH3+ -124:sc= -0.013 (180deg=-0.398) USER MOD Single : A 56 THR OG1 : rot 82:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -25.348 17.491 9.990 1.00 0.00 N ATOM 53 CA THR A 5 -24.201 17.010 9.165 1.00 0.00 C ATOM 54 C THR A 5 -23.685 15.674 9.709 1.00 0.00 C ATOM 55 O THR A 5 -23.206 14.837 8.971 1.00 0.00 O ATOM 56 CB THR A 5 -23.131 18.094 9.295 1.00 0.00 C ATOM 57 OG1 THR A 5 -23.683 19.349 8.920 1.00 0.00 O ATOM 58 CG2 THR A 5 -21.950 17.762 8.379 1.00 0.00 C ATOM 0 HA THR A 5 -24.482 16.843 8.125 1.00 0.00 H new ATOM 0 HB THR A 5 -22.785 18.141 10.328 1.00 0.00 H new ATOM 0 HG1 THR A 5 -24.611 19.404 9.230 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.188 18.536 8.473 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.527 16.799 8.666 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.293 17.714 7.346 1.00 0.00 H new ATOM 66 N THR A 6 -23.784 15.472 10.996 1.00 0.00 N ATOM 67 CA THR A 6 -23.304 14.189 11.593 1.00 0.00 C ATOM 68 C THR A 6 -23.934 12.996 10.868 1.00 0.00 C ATOM 69 O THR A 6 -23.380 11.914 10.836 1.00 0.00 O ATOM 70 CB THR A 6 -23.761 14.233 13.052 1.00 0.00 C ATOM 71 OG1 THR A 6 -25.106 14.687 13.111 1.00 0.00 O ATOM 72 CG2 THR A 6 -22.863 15.186 13.842 1.00 0.00 C ATOM 0 H THR A 6 -24.176 16.139 11.661 1.00 0.00 H new ATOM 0 HA THR A 6 -22.223 14.075 11.508 1.00 0.00 H new ATOM 0 HB THR A 6 -23.695 13.235 13.484 1.00 0.00 H new ATOM 0 HG1 THR A 6 -25.401 14.714 14.045 1.00 0.00 H new ATOM 0 HG21 THR A 6 -23.190 15.216 14.881 1.00 0.00 H new ATOM 0 HG22 THR A 6 -21.832 14.836 13.796 1.00 0.00 H new ATOM 0 HG23 THR A 6 -22.926 16.186 13.412 1.00 0.00 H new ATOM 80 N GLU A 7 -25.090 13.184 10.288 1.00 0.00 N ATOM 81 CA GLU A 7 -25.758 12.061 9.566 1.00 0.00 C ATOM 82 C GLU A 7 -25.013 11.752 8.264 1.00 0.00 C ATOM 83 O GLU A 7 -24.638 10.624 8.007 1.00 0.00 O ATOM 84 CB GLU A 7 -27.171 12.563 9.268 1.00 0.00 C ATOM 85 CG GLU A 7 -27.990 11.435 8.636 1.00 0.00 C ATOM 86 CD GLU A 7 -28.648 10.603 9.739 1.00 0.00 C ATOM 87 OE1 GLU A 7 -29.054 11.185 10.730 1.00 0.00 O ATOM 88 OE2 GLU A 7 -28.735 9.398 9.571 1.00 0.00 O ATOM 0 H GLU A 7 -25.601 14.067 10.283 1.00 0.00 H new ATOM 0 HA GLU A 7 -25.768 11.142 10.153 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -27.649 12.903 10.187 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -27.130 13.419 8.594 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.751 11.850 7.975 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -27.347 10.803 8.024 1.00 0.00 H new ATOM 95 N VAL A 8 -24.796 12.744 7.444 1.00 0.00 N ATOM 96 CA VAL A 8 -24.073 12.509 6.160 1.00 0.00 C ATOM 97 C VAL A 8 -22.608 12.152 6.438 1.00 0.00 C ATOM 98 O VAL A 8 -21.959 11.495 5.647 1.00 0.00 O ATOM 99 CB VAL A 8 -24.182 13.829 5.387 1.00 0.00 C ATOM 100 CG1 VAL A 8 -23.526 14.958 6.186 1.00 0.00 C ATOM 101 CG2 VAL A 8 -23.479 13.689 4.033 1.00 0.00 C ATOM 0 H VAL A 8 -25.088 13.708 7.607 1.00 0.00 H new ATOM 0 HA VAL A 8 -24.495 11.680 5.592 1.00 0.00 H new ATOM 0 HB VAL A 8 -25.235 14.065 5.231 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -23.608 15.892 5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -24.028 15.063 7.148 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -22.474 14.724 6.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -23.557 14.627 3.484 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -22.428 13.448 4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -23.951 12.892 3.458 1.00 0.00 H new ATOM 111 N ARG A 9 -22.085 12.580 7.557 1.00 0.00 N ATOM 112 CA ARG A 9 -20.664 12.264 7.887 1.00 0.00 C ATOM 113 C ARG A 9 -20.517 10.773 8.202 1.00 0.00 C ATOM 114 O ARG A 9 -19.619 10.113 7.717 1.00 0.00 O ATOM 115 CB ARG A 9 -20.345 13.108 9.122 1.00 0.00 C ATOM 116 CG ARG A 9 -18.919 13.653 9.016 1.00 0.00 C ATOM 117 CD ARG A 9 -18.775 14.892 9.905 1.00 0.00 C ATOM 118 NE ARG A 9 -18.432 16.000 8.970 1.00 0.00 N ATOM 119 CZ ARG A 9 -17.451 16.813 9.252 1.00 0.00 C ATOM 120 NH1 ARG A 9 -16.222 16.373 9.259 1.00 0.00 N ATOM 121 NH2 ARG A 9 -17.698 18.064 9.527 1.00 0.00 N ATOM 0 H ARG A 9 -22.580 13.134 8.256 1.00 0.00 H new ATOM 0 HA ARG A 9 -19.988 12.484 7.060 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -21.055 13.931 9.206 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.449 12.505 10.024 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -18.203 12.889 9.321 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -18.692 13.907 7.981 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.700 15.101 10.443 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -17.995 14.752 10.654 1.00 0.00 H new ATOM 0 HE ARG A 9 -18.964 16.123 8.109 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -16.029 15.395 9.044 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.454 17.008 9.479 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.658 18.407 9.522 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.931 18.699 9.747 1.00 0.00 H new ATOM 135 N GLU A 10 -21.394 10.240 9.010 1.00 0.00 N ATOM 136 CA GLU A 10 -21.309 8.790 9.357 1.00 0.00 C ATOM 137 C GLU A 10 -21.491 7.937 8.099 1.00 0.00 C ATOM 138 O GLU A 10 -20.730 7.025 7.838 1.00 0.00 O ATOM 139 CB GLU A 10 -22.453 8.546 10.341 1.00 0.00 C ATOM 140 CG GLU A 10 -22.302 7.158 10.967 1.00 0.00 C ATOM 141 CD GLU A 10 -21.051 7.127 11.844 1.00 0.00 C ATOM 142 OE1 GLU A 10 -20.755 8.139 12.458 1.00 0.00 O ATOM 143 OE2 GLU A 10 -20.409 6.090 11.889 1.00 0.00 O ATOM 0 H GLU A 10 -22.166 10.745 9.445 1.00 0.00 H new ATOM 0 HA GLU A 10 -20.343 8.524 9.786 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -22.447 9.310 11.119 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -23.411 8.622 9.827 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -23.183 6.919 11.563 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -22.230 6.401 10.186 1.00 0.00 H new ATOM 150 N ARG A 11 -22.495 8.229 7.314 1.00 0.00 N ATOM 151 CA ARG A 11 -22.731 7.437 6.069 1.00 0.00 C ATOM 152 C ARG A 11 -21.490 7.486 5.172 1.00 0.00 C ATOM 153 O ARG A 11 -21.113 6.503 4.566 1.00 0.00 O ATOM 154 CB ARG A 11 -23.916 8.117 5.382 1.00 0.00 C ATOM 155 CG ARG A 11 -24.395 7.250 4.217 1.00 0.00 C ATOM 156 CD ARG A 11 -25.486 7.992 3.443 1.00 0.00 C ATOM 157 NE ARG A 11 -26.369 6.921 2.904 1.00 0.00 N ATOM 158 CZ ARG A 11 -27.656 6.967 3.117 1.00 0.00 C ATOM 159 NH1 ARG A 11 -28.110 7.225 4.312 1.00 0.00 N ATOM 160 NH2 ARG A 11 -28.488 6.756 2.134 1.00 0.00 N ATOM 0 H ARG A 11 -23.162 8.982 7.481 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.932 6.387 6.279 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -24.727 8.267 6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -23.624 9.103 5.020 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -23.560 7.017 3.556 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -24.781 6.301 4.590 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -26.039 8.671 4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -25.061 8.595 2.640 1.00 0.00 H new ATOM 0 HE ARG A 11 -25.968 6.151 2.368 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -27.459 7.391 5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -29.116 7.261 4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -28.133 6.555 1.199 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -29.494 6.792 2.300 1.00 0.00 H new ATOM 174 N ARG A 12 -20.853 8.623 5.088 1.00 0.00 N ATOM 175 CA ARG A 12 -19.634 8.737 4.236 1.00 0.00 C ATOM 176 C ARG A 12 -18.450 8.053 4.923 1.00 0.00 C ATOM 177 O ARG A 12 -17.594 7.481 4.279 1.00 0.00 O ATOM 178 CB ARG A 12 -19.382 10.239 4.098 1.00 0.00 C ATOM 179 CG ARG A 12 -18.379 10.487 2.970 1.00 0.00 C ATOM 180 CD ARG A 12 -19.081 10.328 1.619 1.00 0.00 C ATOM 181 NE ARG A 12 -17.984 10.326 0.613 1.00 0.00 N ATOM 182 CZ ARG A 12 -17.736 9.250 -0.083 1.00 0.00 C ATOM 183 NH1 ARG A 12 -17.400 8.145 0.523 1.00 0.00 N ATOM 184 NH2 ARG A 12 -17.827 9.280 -1.385 1.00 0.00 N ATOM 0 H ARG A 12 -21.124 9.478 5.573 1.00 0.00 H new ATOM 0 HA ARG A 12 -19.761 8.258 3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.317 10.758 3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -18.998 10.642 5.035 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.958 11.488 3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -17.549 9.784 3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -19.655 9.402 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -19.780 11.145 1.439 1.00 0.00 H new ATOM 0 HE ARG A 12 -17.425 11.167 0.467 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -17.331 8.122 1.540 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -17.206 7.304 -0.021 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -18.092 10.144 -1.858 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -17.633 8.439 -1.929 1.00 0.00 H new ATOM 198 N ARG A 13 -18.400 8.108 6.228 1.00 0.00 N ATOM 199 CA ARG A 13 -17.274 7.458 6.965 1.00 0.00 C ATOM 200 C ARG A 13 -17.252 5.955 6.676 1.00 0.00 C ATOM 201 O ARG A 13 -16.208 5.333 6.652 1.00 0.00 O ATOM 202 CB ARG A 13 -17.564 7.716 8.445 1.00 0.00 C ATOM 203 CG ARG A 13 -16.253 8.002 9.180 1.00 0.00 C ATOM 204 CD ARG A 13 -16.540 8.233 10.666 1.00 0.00 C ATOM 205 NE ARG A 13 -15.206 8.185 11.326 1.00 0.00 N ATOM 206 CZ ARG A 13 -14.779 9.212 12.010 1.00 0.00 C ATOM 207 NH1 ARG A 13 -14.618 10.366 11.422 1.00 0.00 N ATOM 208 NH2 ARG A 13 -14.515 9.084 13.281 1.00 0.00 N ATOM 0 H ARG A 13 -19.090 8.575 6.816 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.303 7.854 6.667 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.244 8.561 8.551 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -18.059 6.851 8.886 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -15.565 7.165 9.057 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.768 8.879 8.752 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -17.027 9.194 10.829 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.205 7.467 11.064 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.626 7.350 11.244 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.826 10.465 10.428 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.284 11.168 11.956 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -14.642 8.182 13.740 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.181 9.886 13.816 1.00 0.00 H new ATOM 222 N SER A 14 -18.399 5.369 6.457 1.00 0.00 N ATOM 223 CA SER A 14 -18.457 3.902 6.168 1.00 0.00 C ATOM 224 C SER A 14 -17.485 3.535 5.042 1.00 0.00 C ATOM 225 O SER A 14 -16.992 2.428 4.980 1.00 0.00 O ATOM 226 CB SER A 14 -19.893 3.618 5.730 1.00 0.00 C ATOM 227 OG SER A 14 -20.756 4.640 6.217 1.00 0.00 O ATOM 0 H SER A 14 -19.302 5.843 6.465 1.00 0.00 H new ATOM 0 HA SER A 14 -18.175 3.316 7.043 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.949 3.570 4.642 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.213 2.647 6.109 1.00 0.00 H new ATOM 0 HG SER A 14 -21.173 5.104 5.461 1.00 0.00 H new ATOM 233 N TYR A 15 -17.226 4.451 4.142 1.00 0.00 N ATOM 234 CA TYR A 15 -16.297 4.160 3.003 1.00 0.00 C ATOM 235 C TYR A 15 -15.072 3.361 3.476 1.00 0.00 C ATOM 236 O TYR A 15 -14.501 2.588 2.731 1.00 0.00 O ATOM 237 CB TYR A 15 -15.888 5.541 2.462 1.00 0.00 C ATOM 238 CG TYR A 15 -14.631 6.032 3.149 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.700 6.582 4.433 1.00 0.00 C ATOM 240 CD2 TYR A 15 -13.395 5.935 2.496 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.537 7.036 5.066 1.00 0.00 C ATOM 242 CE2 TYR A 15 -12.232 6.388 3.128 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.303 6.938 4.413 1.00 0.00 C ATOM 244 OH TYR A 15 -11.155 7.385 5.038 1.00 0.00 O ATOM 0 H TYR A 15 -17.619 5.392 4.146 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.771 3.548 2.236 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.721 5.481 1.386 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.697 6.254 2.620 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.652 6.657 4.937 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.340 5.510 1.504 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.592 7.461 6.057 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -11.280 6.313 2.624 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.385 7.243 4.448 1.00 0.00 H new ATOM 254 N LEU A 16 -14.668 3.538 4.707 1.00 0.00 N ATOM 255 CA LEU A 16 -13.486 2.785 5.217 1.00 0.00 C ATOM 256 C LEU A 16 -13.897 1.835 6.341 1.00 0.00 C ATOM 257 O LEU A 16 -13.113 1.505 7.208 1.00 0.00 O ATOM 258 CB LEU A 16 -12.514 3.856 5.725 1.00 0.00 C ATOM 259 CG LEU A 16 -11.256 3.202 6.317 1.00 0.00 C ATOM 260 CD1 LEU A 16 -10.786 2.046 5.426 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.143 4.247 6.415 1.00 0.00 C ATOM 0 H LEU A 16 -15.104 4.170 5.379 1.00 0.00 H new ATOM 0 HA LEU A 16 -13.031 2.165 4.445 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.235 4.520 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -13.003 4.470 6.482 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.492 2.813 7.307 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.894 1.593 5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.575 1.298 5.355 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.554 2.425 4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.248 3.787 6.835 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.920 4.635 5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.467 5.064 7.059 1.00 0.00 H new ATOM 273 N THR A 17 -15.116 1.373 6.328 1.00 0.00 N ATOM 274 CA THR A 17 -15.550 0.430 7.393 1.00 0.00 C ATOM 275 C THR A 17 -14.627 -0.799 7.411 1.00 0.00 C ATOM 276 O THR A 17 -14.246 -1.264 8.467 1.00 0.00 O ATOM 277 CB THR A 17 -16.987 0.030 7.043 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.796 1.194 6.972 1.00 0.00 O ATOM 279 CG2 THR A 17 -17.534 -0.906 8.122 1.00 0.00 C ATOM 0 H THR A 17 -15.824 1.606 5.632 1.00 0.00 H new ATOM 0 HA THR A 17 -15.502 0.883 8.383 1.00 0.00 H new ATOM 0 HB THR A 17 -16.998 -0.481 6.080 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.984 1.405 6.034 1.00 0.00 H new ATOM 0 HG21 THR A 17 -18.556 -1.190 7.873 1.00 0.00 H new ATOM 0 HG22 THR A 17 -16.912 -1.799 8.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 -17.524 -0.396 9.085 1.00 0.00 H new ATOM 287 N PRO A 18 -14.278 -1.282 6.239 1.00 0.00 N ATOM 288 CA PRO A 18 -13.383 -2.444 6.140 1.00 0.00 C ATOM 289 C PRO A 18 -11.938 -1.962 6.100 1.00 0.00 C ATOM 290 O PRO A 18 -11.389 -1.702 5.046 1.00 0.00 O ATOM 291 CB PRO A 18 -13.774 -3.079 4.813 1.00 0.00 C ATOM 292 CG PRO A 18 -14.362 -1.968 3.990 1.00 0.00 C ATOM 293 CD PRO A 18 -14.675 -0.809 4.911 1.00 0.00 C ATOM 0 HA PRO A 18 -13.466 -3.138 6.976 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.907 -3.517 4.318 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.496 -3.882 4.961 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.661 -1.658 3.214 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.267 -2.307 3.485 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -14.122 0.086 4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.734 -0.552 4.881 1.00 0.00 H new ATOM 301 N VAL A 19 -11.326 -1.821 7.238 1.00 0.00 N ATOM 302 CA VAL A 19 -9.920 -1.332 7.263 1.00 0.00 C ATOM 303 C VAL A 19 -8.954 -2.427 6.809 1.00 0.00 C ATOM 304 O VAL A 19 -7.774 -2.197 6.640 1.00 0.00 O ATOM 305 CB VAL A 19 -9.654 -0.951 8.718 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.228 -0.413 8.857 1.00 0.00 C ATOM 307 CG2 VAL A 19 -10.650 0.126 9.156 1.00 0.00 C ATOM 0 H VAL A 19 -11.735 -2.022 8.151 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.773 -0.490 6.586 1.00 0.00 H new ATOM 0 HB VAL A 19 -9.771 -1.833 9.348 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.041 -0.142 9.896 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.518 -1.180 8.549 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.108 0.467 8.225 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.459 0.397 10.194 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -10.535 1.007 8.524 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -11.666 -0.258 9.062 1.00 0.00 H new ATOM 317 N ARG A 20 -9.455 -3.610 6.612 1.00 0.00 N ATOM 318 CA ARG A 20 -8.587 -4.743 6.163 1.00 0.00 C ATOM 319 C ARG A 20 -7.696 -4.311 4.990 1.00 0.00 C ATOM 320 O ARG A 20 -6.611 -4.828 4.802 1.00 0.00 O ATOM 321 CB ARG A 20 -9.563 -5.836 5.717 1.00 0.00 C ATOM 322 CG ARG A 20 -10.617 -5.234 4.782 1.00 0.00 C ATOM 323 CD ARG A 20 -11.235 -6.340 3.924 1.00 0.00 C ATOM 324 NE ARG A 20 -12.618 -5.873 3.633 1.00 0.00 N ATOM 325 CZ ARG A 20 -13.105 -5.984 2.427 1.00 0.00 C ATOM 326 NH1 ARG A 20 -13.453 -7.155 1.970 1.00 0.00 N ATOM 327 NH2 ARG A 20 -13.242 -4.924 1.679 1.00 0.00 N ATOM 0 H ARG A 20 -10.438 -3.849 6.743 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.920 -5.084 6.955 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.023 -6.634 5.207 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.046 -6.283 6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.392 -4.736 5.364 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.161 -4.477 4.144 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.668 -6.491 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.243 -7.293 4.454 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.186 -5.466 4.376 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.345 -7.984 2.555 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.834 -7.242 1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.969 -4.009 2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.623 -5.011 0.737 1.00 0.00 H new ATOM 341 N ASP A 21 -8.144 -3.365 4.206 1.00 0.00 N ATOM 342 CA ASP A 21 -7.319 -2.900 3.053 1.00 0.00 C ATOM 343 C ASP A 21 -6.191 -2.003 3.552 1.00 0.00 C ATOM 344 O ASP A 21 -5.125 -1.935 2.972 1.00 0.00 O ATOM 345 CB ASP A 21 -8.281 -2.116 2.158 1.00 0.00 C ATOM 346 CG ASP A 21 -7.547 -1.663 0.895 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.612 -0.888 1.022 1.00 0.00 O ATOM 348 OD2 ASP A 21 -7.931 -2.097 -0.178 1.00 0.00 O ATOM 0 H ASP A 21 -9.043 -2.896 4.314 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.856 -3.726 2.514 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.136 -2.738 1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.671 -1.251 2.695 1.00 0.00 H new ATOM 353 N GLU A 22 -6.429 -1.327 4.629 1.00 0.00 N ATOM 354 CA GLU A 22 -5.398 -0.431 5.205 1.00 0.00 C ATOM 355 C GLU A 22 -4.331 -1.262 5.920 1.00 0.00 C ATOM 356 O GLU A 22 -3.173 -0.897 5.971 1.00 0.00 O ATOM 357 CB GLU A 22 -6.149 0.454 6.202 1.00 0.00 C ATOM 358 CG GLU A 22 -5.378 1.760 6.409 1.00 0.00 C ATOM 359 CD GLU A 22 -6.365 2.896 6.679 1.00 0.00 C ATOM 360 OE1 GLU A 22 -7.175 3.171 5.809 1.00 0.00 O ATOM 361 OE2 GLU A 22 -6.294 3.475 7.751 1.00 0.00 O ATOM 0 H GLU A 22 -7.308 -1.356 5.145 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.889 0.162 4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.152 0.666 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.264 -0.067 7.152 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.686 1.658 7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.780 1.986 5.526 1.00 0.00 H new ATOM 368 N GLU A 23 -4.718 -2.383 6.470 1.00 0.00 N ATOM 369 CA GLU A 23 -3.734 -3.248 7.182 1.00 0.00 C ATOM 370 C GLU A 23 -2.811 -3.935 6.172 1.00 0.00 C ATOM 371 O GLU A 23 -1.608 -3.964 6.337 1.00 0.00 O ATOM 372 CB GLU A 23 -4.580 -4.284 7.925 1.00 0.00 C ATOM 373 CG GLU A 23 -3.717 -4.994 8.971 1.00 0.00 C ATOM 374 CD GLU A 23 -4.357 -6.334 9.336 1.00 0.00 C ATOM 375 OE1 GLU A 23 -4.293 -7.240 8.521 1.00 0.00 O ATOM 376 OE2 GLU A 23 -4.901 -6.431 10.423 1.00 0.00 O ATOM 0 H GLU A 23 -5.675 -2.737 6.456 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.098 -2.679 7.861 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.428 -3.798 8.407 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.987 -5.010 7.221 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.712 -5.153 8.581 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.619 -4.371 9.860 1.00 0.00 H new ATOM 383 N SER A 24 -3.369 -4.485 5.126 1.00 0.00 N ATOM 384 CA SER A 24 -2.525 -5.168 4.102 1.00 0.00 C ATOM 385 C SER A 24 -1.636 -4.146 3.389 1.00 0.00 C ATOM 386 O SER A 24 -0.489 -4.411 3.083 1.00 0.00 O ATOM 387 CB SER A 24 -3.515 -5.794 3.121 1.00 0.00 C ATOM 388 OG SER A 24 -2.798 -6.413 2.060 1.00 0.00 O ATOM 0 H SER A 24 -4.371 -4.491 4.937 1.00 0.00 H new ATOM 0 HA SER A 24 -1.864 -5.915 4.542 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.136 -6.529 3.633 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.185 -5.030 2.726 1.00 0.00 H new ATOM 0 HG SER A 24 -3.430 -6.817 1.430 1.00 0.00 H new ATOM 394 N GLU A 25 -2.157 -2.978 3.123 1.00 0.00 N ATOM 395 CA GLU A 25 -1.344 -1.935 2.431 1.00 0.00 C ATOM 396 C GLU A 25 -0.294 -1.367 3.389 1.00 0.00 C ATOM 397 O GLU A 25 0.848 -1.169 3.024 1.00 0.00 O ATOM 398 CB GLU A 25 -2.345 -0.851 2.029 1.00 0.00 C ATOM 399 CG GLU A 25 -1.652 0.181 1.139 1.00 0.00 C ATOM 400 CD GLU A 25 -1.108 1.319 2.004 1.00 0.00 C ATOM 401 OE1 GLU A 25 -1.910 2.079 2.521 1.00 0.00 O ATOM 402 OE2 GLU A 25 0.101 1.412 2.135 1.00 0.00 O ATOM 0 H GLU A 25 -3.111 -2.701 3.355 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.809 -2.333 1.569 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.186 -1.297 1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.749 -0.367 2.918 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.840 -0.289 0.585 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.355 0.573 0.404 1.00 0.00 H new ATOM 409 N SER A 26 -0.674 -1.105 4.610 1.00 0.00 N ATOM 410 CA SER A 26 0.303 -0.551 5.594 1.00 0.00 C ATOM 411 C SER A 26 1.392 -1.586 5.890 1.00 0.00 C ATOM 412 O SER A 26 2.548 -1.252 6.061 1.00 0.00 O ATOM 413 CB SER A 26 -0.517 -0.261 6.851 1.00 0.00 C ATOM 414 OG SER A 26 -0.927 -1.488 7.438 1.00 0.00 O ATOM 0 H SER A 26 -1.617 -1.250 4.970 1.00 0.00 H new ATOM 0 HA SER A 26 0.803 0.343 5.222 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.076 0.315 7.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.388 0.344 6.599 1.00 0.00 H new ATOM 0 HG SER A 26 -1.176 -2.121 6.733 1.00 0.00 H new ATOM 420 N GLN A 27 1.031 -2.841 5.947 1.00 0.00 N ATOM 421 CA GLN A 27 2.044 -3.899 6.229 1.00 0.00 C ATOM 422 C GLN A 27 3.063 -3.967 5.089 1.00 0.00 C ATOM 423 O GLN A 27 4.252 -4.079 5.312 1.00 0.00 O ATOM 424 CB GLN A 27 1.248 -5.202 6.317 1.00 0.00 C ATOM 425 CG GLN A 27 2.187 -6.349 6.699 1.00 0.00 C ATOM 426 CD GLN A 27 1.371 -7.503 7.282 1.00 0.00 C ATOM 427 OE1 GLN A 27 1.725 -8.058 8.304 1.00 0.00 O ATOM 428 NE2 GLN A 27 0.285 -7.893 6.671 1.00 0.00 N ATOM 0 H GLN A 27 0.078 -3.179 5.810 1.00 0.00 H new ATOM 0 HA GLN A 27 2.602 -3.703 7.145 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.454 -5.106 7.057 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.769 -5.413 5.361 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.741 -6.687 5.823 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.922 -6.005 7.427 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.013 -7.428 5.813 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.266 -8.663 7.051 1.00 0.00 H new ATOM 437 N ARG A 28 2.603 -3.897 3.867 1.00 0.00 N ATOM 438 CA ARG A 28 3.544 -3.956 2.709 1.00 0.00 C ATOM 439 C ARG A 28 4.355 -2.661 2.626 1.00 0.00 C ATOM 440 O ARG A 28 5.516 -2.667 2.265 1.00 0.00 O ATOM 441 CB ARG A 28 2.649 -4.110 1.478 1.00 0.00 C ATOM 442 CG ARG A 28 3.512 -4.448 0.259 1.00 0.00 C ATOM 443 CD ARG A 28 3.681 -5.966 0.154 1.00 0.00 C ATOM 444 NE ARG A 28 5.149 -6.183 0.025 1.00 0.00 N ATOM 445 CZ ARG A 28 5.696 -7.261 0.519 1.00 0.00 C ATOM 446 NH1 ARG A 28 5.180 -8.431 0.261 1.00 0.00 N ATOM 447 NH2 ARG A 28 6.758 -7.167 1.272 1.00 0.00 N ATOM 0 H ARG A 28 1.618 -3.802 3.621 1.00 0.00 H new ATOM 0 HA ARG A 28 4.258 -4.775 2.796 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.914 -4.897 1.646 1.00 0.00 H new ATOM 0 HB3 ARG A 28 2.095 -3.188 1.300 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.047 -4.060 -0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.487 -3.969 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.284 -6.469 1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.146 -6.364 -0.708 1.00 0.00 H new ATOM 0 HE ARG A 28 5.727 -5.489 -0.449 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.349 -8.504 -0.327 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.607 -9.273 0.647 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.160 -6.252 1.474 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.186 -8.009 1.658 1.00 0.00 H new ATOM 461 N LYS A 29 3.751 -1.551 2.958 1.00 0.00 N ATOM 462 CA LYS A 29 4.485 -0.252 2.899 1.00 0.00 C ATOM 463 C LYS A 29 5.549 -0.200 4.000 1.00 0.00 C ATOM 464 O LYS A 29 6.626 0.329 3.809 1.00 0.00 O ATOM 465 CB LYS A 29 3.418 0.819 3.132 1.00 0.00 C ATOM 466 CG LYS A 29 3.670 2.005 2.196 1.00 0.00 C ATOM 467 CD LYS A 29 4.659 2.973 2.850 1.00 0.00 C ATOM 468 CE LYS A 29 4.250 4.414 2.535 1.00 0.00 C ATOM 469 NZ LYS A 29 3.518 4.879 3.746 1.00 0.00 N ATOM 0 H LYS A 29 2.781 -1.487 3.268 1.00 0.00 H new ATOM 0 HA LYS A 29 5.001 -0.110 1.949 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.426 0.404 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.441 1.150 4.170 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.066 1.652 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.732 2.517 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.677 2.817 3.929 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.667 2.782 2.483 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.122 5.038 2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.617 4.460 1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.205 5.861 3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.690 4.271 3.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.148 4.830 4.572 1.00 0.00 H new ATOM 483 N ALA A 30 5.252 -0.744 5.150 1.00 0.00 N ATOM 484 CA ALA A 30 6.244 -0.728 6.265 1.00 0.00 C ATOM 485 C ALA A 30 7.396 -1.689 5.960 1.00 0.00 C ATOM 486 O ALA A 30 8.547 -1.395 6.217 1.00 0.00 O ATOM 487 CB ALA A 30 5.468 -1.192 7.497 1.00 0.00 C ATOM 0 H ALA A 30 4.365 -1.199 5.366 1.00 0.00 H new ATOM 0 HA ALA A 30 6.684 0.259 6.412 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.132 -1.207 8.361 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.642 -0.507 7.686 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.076 -2.194 7.324 1.00 0.00 H new ATOM 493 N ARG A 31 7.094 -2.837 5.413 1.00 0.00 N ATOM 494 CA ARG A 31 8.171 -3.819 5.091 1.00 0.00 C ATOM 495 C ARG A 31 9.077 -3.262 3.989 1.00 0.00 C ATOM 496 O ARG A 31 10.278 -3.444 4.011 1.00 0.00 O ATOM 497 CB ARG A 31 7.439 -5.072 4.603 1.00 0.00 C ATOM 498 CG ARG A 31 7.472 -6.143 5.695 1.00 0.00 C ATOM 499 CD ARG A 31 6.286 -5.945 6.643 1.00 0.00 C ATOM 500 NE ARG A 31 5.257 -6.917 6.180 1.00 0.00 N ATOM 501 CZ ARG A 31 4.832 -7.850 6.987 1.00 0.00 C ATOM 502 NH1 ARG A 31 4.542 -7.560 8.225 1.00 0.00 N ATOM 503 NH2 ARG A 31 4.698 -9.074 6.554 1.00 0.00 N ATOM 0 H ARG A 31 6.149 -3.137 5.175 1.00 0.00 H new ATOM 0 HA ARG A 31 8.807 -4.031 5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.407 -4.828 4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.909 -5.450 3.695 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.431 -7.136 5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.408 -6.083 6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.572 -6.135 7.678 1.00 0.00 H new ATOM 0 HD3 ARG A 31 5.911 -4.922 6.599 1.00 0.00 H new ATOM 0 HE ARG A 31 4.885 -6.853 5.233 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.647 -6.603 8.563 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.210 -8.290 8.855 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.925 -9.300 5.586 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.366 -9.804 7.184 1.00 0.00 H new ATOM 517 N SER A 32 8.509 -2.583 3.028 1.00 0.00 N ATOM 518 CA SER A 32 9.337 -2.012 1.925 1.00 0.00 C ATOM 519 C SER A 32 10.217 -0.879 2.460 1.00 0.00 C ATOM 520 O SER A 32 11.356 -0.726 2.064 1.00 0.00 O ATOM 521 CB SER A 32 8.330 -1.475 0.908 1.00 0.00 C ATOM 522 OG SER A 32 8.822 -1.704 -0.406 1.00 0.00 O ATOM 0 H SER A 32 7.508 -2.399 2.959 1.00 0.00 H new ATOM 0 HA SER A 32 10.004 -2.752 1.483 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.366 -1.967 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.168 -0.409 1.067 1.00 0.00 H new ATOM 0 HG SER A 32 8.178 -1.362 -1.061 1.00 0.00 H new ATOM 528 N ARG A 33 9.697 -0.087 3.359 1.00 0.00 N ATOM 529 CA ARG A 33 10.501 1.037 3.922 1.00 0.00 C ATOM 530 C ARG A 33 11.629 0.487 4.800 1.00 0.00 C ATOM 531 O ARG A 33 12.713 1.034 4.847 1.00 0.00 O ATOM 532 CB ARG A 33 9.516 1.851 4.763 1.00 0.00 C ATOM 533 CG ARG A 33 10.221 3.089 5.319 1.00 0.00 C ATOM 534 CD ARG A 33 9.274 3.836 6.263 1.00 0.00 C ATOM 535 NE ARG A 33 10.168 4.568 7.202 1.00 0.00 N ATOM 536 CZ ARG A 33 10.186 4.248 8.468 1.00 0.00 C ATOM 537 NH1 ARG A 33 10.369 3.006 8.824 1.00 0.00 N ATOM 538 NH2 ARG A 33 10.023 5.171 9.376 1.00 0.00 N ATOM 0 H ARG A 33 8.750 -0.170 3.728 1.00 0.00 H new ATOM 0 HA ARG A 33 10.966 1.642 3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.662 2.148 4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.129 1.242 5.580 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.126 2.797 5.851 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.528 3.743 4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.630 4.523 5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.622 3.145 6.797 1.00 0.00 H new ATOM 0 HE ARG A 33 10.766 5.319 6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.498 2.286 8.114 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.383 2.756 9.813 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.882 6.142 9.097 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.037 4.922 10.365 1.00 0.00 H new ATOM 552 N GLN A 34 11.380 -0.591 5.494 1.00 0.00 N ATOM 553 CA GLN A 34 12.436 -1.179 6.369 1.00 0.00 C ATOM 554 C GLN A 34 13.572 -1.747 5.515 1.00 0.00 C ATOM 555 O GLN A 34 14.735 -1.612 5.843 1.00 0.00 O ATOM 556 CB GLN A 34 11.736 -2.299 7.142 1.00 0.00 C ATOM 557 CG GLN A 34 12.525 -2.612 8.414 1.00 0.00 C ATOM 558 CD GLN A 34 11.691 -3.517 9.323 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.728 -3.076 9.920 1.00 0.00 O ATOM 560 NE2 GLN A 34 12.020 -4.772 9.454 1.00 0.00 N ATOM 0 H GLN A 34 10.491 -1.090 5.493 1.00 0.00 H new ATOM 0 HA GLN A 34 12.877 -0.439 7.036 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.719 -1.999 7.397 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.659 -3.191 6.520 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.465 -3.101 8.160 1.00 0.00 H new ATOM 0 HG3 GLN A 34 12.777 -1.688 8.935 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.828 -5.142 8.953 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.470 -5.383 10.057 1.00 0.00 H new ATOM 569 N ALA A 35 13.244 -2.381 4.420 1.00 0.00 N ATOM 570 CA ALA A 35 14.303 -2.958 3.543 1.00 0.00 C ATOM 571 C ALA A 35 15.200 -1.844 2.997 1.00 0.00 C ATOM 572 O ALA A 35 16.411 -1.914 3.077 1.00 0.00 O ATOM 573 CB ALA A 35 13.548 -3.644 2.404 1.00 0.00 C ATOM 0 H ALA A 35 12.288 -2.524 4.096 1.00 0.00 H new ATOM 0 HA ALA A 35 14.949 -3.654 4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 35 14.261 -4.094 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.899 -4.419 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.944 -2.908 1.873 1.00 0.00 H new ATOM 579 N ARG A 36 14.614 -0.815 2.444 1.00 0.00 N ATOM 580 CA ARG A 36 15.433 0.306 1.893 1.00 0.00 C ATOM 581 C ARG A 36 16.156 1.037 3.027 1.00 0.00 C ATOM 582 O ARG A 36 17.268 1.502 2.868 1.00 0.00 O ATOM 583 CB ARG A 36 14.428 1.238 1.209 1.00 0.00 C ATOM 584 CG ARG A 36 14.536 1.084 -0.310 1.00 0.00 C ATOM 585 CD ARG A 36 13.435 1.904 -0.986 1.00 0.00 C ATOM 586 NE ARG A 36 13.573 1.610 -2.440 1.00 0.00 N ATOM 587 CZ ARG A 36 12.593 1.881 -3.256 1.00 0.00 C ATOM 588 NH1 ARG A 36 12.099 3.088 -3.305 1.00 0.00 N ATOM 589 NH2 ARG A 36 12.104 0.945 -4.025 1.00 0.00 N ATOM 0 H ARG A 36 13.605 -0.702 2.350 1.00 0.00 H new ATOM 0 HA ARG A 36 16.198 -0.045 1.200 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.416 1.002 1.537 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.623 2.272 1.495 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.515 1.419 -0.651 1.00 0.00 H new ATOM 0 HG3 ARG A 36 14.444 0.034 -0.587 1.00 0.00 H new ATOM 0 HD2 ARG A 36 12.449 1.620 -0.618 1.00 0.00 H new ATOM 0 HD3 ARG A 36 13.556 2.969 -0.785 1.00 0.00 H new ATOM 0 HE ARG A 36 14.434 1.197 -2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 36 12.480 3.820 -2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 36 11.332 3.300 -3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 36 12.489 0.001 -3.987 1.00 0.00 H new ATOM 0 HH22 ARG A 36 11.337 1.158 -4.663 1.00 0.00 H new ATOM 603 N GLN A 37 15.534 1.140 4.171 1.00 0.00 N ATOM 604 CA GLN A 37 16.183 1.841 5.319 1.00 0.00 C ATOM 605 C GLN A 37 17.511 1.163 5.670 1.00 0.00 C ATOM 606 O GLN A 37 18.488 1.815 5.980 1.00 0.00 O ATOM 607 CB GLN A 37 15.191 1.713 6.477 1.00 0.00 C ATOM 608 CG GLN A 37 15.730 2.466 7.696 1.00 0.00 C ATOM 609 CD GLN A 37 16.528 1.504 8.577 1.00 0.00 C ATOM 610 OE1 GLN A 37 16.261 0.319 8.602 1.00 0.00 O ATOM 611 NE2 GLN A 37 17.504 1.967 9.309 1.00 0.00 N ATOM 0 H GLN A 37 14.603 0.769 4.361 1.00 0.00 H new ATOM 0 HA GLN A 37 16.409 2.883 5.092 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.222 2.117 6.186 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.037 0.663 6.724 1.00 0.00 H new ATOM 0 HG2 GLN A 37 16.364 3.293 7.375 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.906 2.898 8.264 1.00 0.00 H new ATOM 0 HE21 GLN A 37 17.729 2.962 9.289 1.00 0.00 H new ATOM 0 HE22 GLN A 37 18.042 1.334 9.901 1.00 0.00 H new ATOM 620 N SER A 38 17.552 -0.142 5.623 1.00 0.00 N ATOM 621 CA SER A 38 18.815 -0.864 5.951 1.00 0.00 C ATOM 622 C SER A 38 19.830 -0.691 4.818 1.00 0.00 C ATOM 623 O SER A 38 21.012 -0.518 5.050 1.00 0.00 O ATOM 624 CB SER A 38 18.412 -2.332 6.089 1.00 0.00 C ATOM 625 OG SER A 38 17.963 -2.815 4.830 1.00 0.00 O ATOM 0 H SER A 38 16.764 -0.739 5.371 1.00 0.00 H new ATOM 0 HA SER A 38 19.283 -0.485 6.860 1.00 0.00 H new ATOM 0 HB2 SER A 38 19.259 -2.923 6.437 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.623 -2.436 6.834 1.00 0.00 H new ATOM 0 HG SER A 38 17.126 -2.367 4.587 1.00 0.00 H new ATOM 631 N ARG A 39 19.376 -0.733 3.593 1.00 0.00 N ATOM 632 CA ARG A 39 20.310 -0.570 2.441 1.00 0.00 C ATOM 633 C ARG A 39 20.772 0.887 2.340 1.00 0.00 C ATOM 634 O ARG A 39 21.924 1.165 2.071 1.00 0.00 O ATOM 635 CB ARG A 39 19.494 -0.961 1.208 1.00 0.00 C ATOM 636 CG ARG A 39 19.357 -2.483 1.149 1.00 0.00 C ATOM 637 CD ARG A 39 19.128 -2.920 -0.300 1.00 0.00 C ATOM 638 NE ARG A 39 18.123 -4.016 -0.216 1.00 0.00 N ATOM 639 CZ ARG A 39 18.517 -5.259 -0.164 1.00 0.00 C ATOM 640 NH1 ARG A 39 19.417 -5.624 0.708 1.00 0.00 N ATOM 641 NH2 ARG A 39 18.010 -6.138 -0.985 1.00 0.00 N ATOM 0 H ARG A 39 18.398 -0.873 3.341 1.00 0.00 H new ATOM 0 HA ARG A 39 21.206 -1.182 2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.508 -0.498 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.981 -0.594 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.256 -2.955 1.544 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.525 -2.808 1.774 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.761 -2.093 -0.909 1.00 0.00 H new ATOM 0 HD3 ARG A 39 20.054 -3.267 -0.759 1.00 0.00 H new ATOM 0 HE ARG A 39 17.127 -3.795 -0.199 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.813 -4.937 1.350 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.724 -6.596 0.748 1.00 0.00 H new ATOM 0 HH21 ARG A 39 17.307 -5.853 -1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 39 18.317 -7.110 -0.945 1.00 0.00 H new ATOM 655 N ARG A 40 19.879 1.816 2.555 1.00 0.00 N ATOM 656 CA ARG A 40 20.263 3.256 2.474 1.00 0.00 C ATOM 657 C ARG A 40 21.306 3.585 3.545 1.00 0.00 C ATOM 658 O ARG A 40 22.237 4.331 3.311 1.00 0.00 O ATOM 659 CB ARG A 40 18.968 4.029 2.728 1.00 0.00 C ATOM 660 CG ARG A 40 19.108 5.459 2.192 1.00 0.00 C ATOM 661 CD ARG A 40 18.949 6.458 3.342 1.00 0.00 C ATOM 662 NE ARG A 40 17.558 6.259 3.838 1.00 0.00 N ATOM 663 CZ ARG A 40 17.068 7.062 4.743 1.00 0.00 C ATOM 664 NH1 ARG A 40 17.569 7.070 5.948 1.00 0.00 N ATOM 665 NH2 ARG A 40 16.077 7.857 4.441 1.00 0.00 N ATOM 0 H ARG A 40 18.900 1.640 2.783 1.00 0.00 H new ATOM 0 HA ARG A 40 20.705 3.512 1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 40 18.132 3.528 2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 40 18.749 4.050 3.796 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.081 5.587 1.718 1.00 0.00 H new ATOM 0 HG3 ARG A 40 18.354 5.647 1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 40 19.679 6.272 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 40 19.103 7.481 3.000 1.00 0.00 H new ATOM 0 HE ARG A 40 16.989 5.496 3.471 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.343 6.449 6.183 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.186 7.697 6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 40 15.687 7.850 3.499 1.00 0.00 H new ATOM 0 HH22 ARG A 40 15.693 8.485 5.147 1.00 0.00 H new ATOM 679 N SER A 41 21.158 3.030 4.719 1.00 0.00 N ATOM 680 CA SER A 41 22.142 3.308 5.808 1.00 0.00 C ATOM 681 C SER A 41 23.518 2.762 5.420 1.00 0.00 C ATOM 682 O SER A 41 24.488 3.491 5.348 1.00 0.00 O ATOM 683 CB SER A 41 21.600 2.569 7.028 1.00 0.00 C ATOM 684 OG SER A 41 21.698 3.411 8.169 1.00 0.00 O ATOM 0 H SER A 41 20.399 2.397 4.971 1.00 0.00 H new ATOM 0 HA SER A 41 22.261 4.375 5.998 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.562 2.282 6.862 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.163 1.650 7.191 1.00 0.00 H new ATOM 0 HG SER A 41 21.349 2.940 8.954 1.00 0.00 H new ATOM 791 N ASP A 49 33.808 -1.106 0.151 1.00 0.00 N ATOM 792 CA ASP A 49 34.926 -0.594 0.997 1.00 0.00 C ATOM 793 C ASP A 49 35.722 -1.763 1.584 1.00 0.00 C ATOM 794 O ASP A 49 36.909 -1.659 1.823 1.00 0.00 O ATOM 795 CB ASP A 49 34.250 0.208 2.111 1.00 0.00 C ATOM 796 CG ASP A 49 34.317 1.700 1.781 1.00 0.00 C ATOM 797 OD1 ASP A 49 34.197 2.034 0.613 1.00 0.00 O ATOM 798 OD2 ASP A 49 34.486 2.483 2.701 1.00 0.00 O ATOM 0 HA ASP A 49 35.628 0.015 0.427 1.00 0.00 H new ATOM 0 HB2 ASP A 49 33.211 -0.105 2.219 1.00 0.00 H new ATOM 0 HB3 ASP A 49 34.743 0.013 3.064 1.00 0.00 H new ATOM 803 N LEU A 50 35.076 -2.875 1.818 1.00 0.00 N ATOM 804 CA LEU A 50 35.792 -4.055 2.391 1.00 0.00 C ATOM 805 C LEU A 50 37.012 -4.408 1.533 1.00 0.00 C ATOM 806 O LEU A 50 38.007 -4.902 2.026 1.00 0.00 O ATOM 807 CB LEU A 50 34.771 -5.194 2.363 1.00 0.00 C ATOM 808 CG LEU A 50 35.202 -6.292 3.337 1.00 0.00 C ATOM 809 CD1 LEU A 50 34.672 -5.972 4.734 1.00 0.00 C ATOM 810 CD2 LEU A 50 34.634 -7.635 2.872 1.00 0.00 C ATOM 0 H LEU A 50 34.082 -3.018 1.637 1.00 0.00 H new ATOM 0 HA LEU A 50 36.159 -3.861 3.399 1.00 0.00 H new ATOM 0 HB2 LEU A 50 33.785 -4.819 2.635 1.00 0.00 H new ATOM 0 HB3 LEU A 50 34.691 -5.599 1.354 1.00 0.00 H new ATOM 0 HG LEU A 50 36.290 -6.346 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 50 34.979 -6.755 5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 50 35.074 -5.015 5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 50 33.584 -5.918 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 50 34.940 -8.419 3.565 1.00 0.00 H new ATOM 0 HD22 LEU A 50 33.546 -7.580 2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 50 35.011 -7.864 1.875 1.00 0.00 H new ATOM 822 N GLN A 51 36.939 -4.158 0.253 1.00 0.00 N ATOM 823 CA GLN A 51 38.092 -4.478 -0.639 1.00 0.00 C ATOM 824 C GLN A 51 39.304 -3.620 -0.264 1.00 0.00 C ATOM 825 O GLN A 51 40.435 -4.059 -0.344 1.00 0.00 O ATOM 826 CB GLN A 51 37.612 -4.139 -2.050 1.00 0.00 C ATOM 827 CG GLN A 51 37.157 -5.417 -2.758 1.00 0.00 C ATOM 828 CD GLN A 51 37.456 -5.308 -4.254 1.00 0.00 C ATOM 829 OE1 GLN A 51 38.490 -4.800 -4.643 1.00 0.00 O ATOM 830 NE2 GLN A 51 36.589 -5.765 -5.115 1.00 0.00 N ATOM 0 H GLN A 51 36.131 -3.746 -0.214 1.00 0.00 H new ATOM 0 HA GLN A 51 38.401 -5.520 -0.555 1.00 0.00 H new ATOM 0 HB2 GLN A 51 36.790 -3.425 -2.004 1.00 0.00 H new ATOM 0 HB3 GLN A 51 38.415 -3.665 -2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 51 37.670 -6.281 -2.336 1.00 0.00 H new ATOM 0 HG3 GLN A 51 36.090 -5.572 -2.600 1.00 0.00 H new ATOM 0 HE21 GLN A 51 35.722 -6.191 -4.788 1.00 0.00 H new ATOM 0 HE22 GLN A 51 36.778 -5.696 -6.115 1.00 0.00 H new ATOM 839 N GLU A 52 39.075 -2.401 0.145 1.00 0.00 N ATOM 840 CA GLU A 52 40.213 -1.513 0.526 1.00 0.00 C ATOM 841 C GLU A 52 40.772 -1.928 1.890 1.00 0.00 C ATOM 842 O GLU A 52 41.964 -1.885 2.121 1.00 0.00 O ATOM 843 CB GLU A 52 39.615 -0.108 0.597 1.00 0.00 C ATOM 844 CG GLU A 52 40.723 0.905 0.894 1.00 0.00 C ATOM 845 CD GLU A 52 41.668 0.993 -0.305 1.00 0.00 C ATOM 846 OE1 GLU A 52 41.178 0.974 -1.423 1.00 0.00 O ATOM 847 OE2 GLU A 52 42.865 1.079 -0.087 1.00 0.00 O ATOM 0 H GLU A 52 38.150 -1.981 0.232 1.00 0.00 H new ATOM 0 HA GLU A 52 41.036 -1.569 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 52 39.126 0.138 -0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 52 38.851 -0.065 1.373 1.00 0.00 H new ATOM 0 HG2 GLU A 52 40.290 1.883 1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 52 41.275 0.605 1.785 1.00 0.00 H new ATOM 854 N ALA A 53 39.918 -2.330 2.793 1.00 0.00 N ATOM 855 CA ALA A 53 40.398 -2.750 4.143 1.00 0.00 C ATOM 856 C ALA A 53 41.321 -3.966 4.020 1.00 0.00 C ATOM 857 O ALA A 53 42.360 -4.034 4.647 1.00 0.00 O ATOM 858 CB ALA A 53 39.134 -3.113 4.922 1.00 0.00 C ATOM 0 H ALA A 53 38.909 -2.386 2.655 1.00 0.00 H new ATOM 0 HA ALA A 53 40.969 -1.965 4.640 1.00 0.00 H new ATOM 0 HB1 ALA A 53 39.406 -3.433 5.928 1.00 0.00 H new ATOM 0 HB2 ALA A 53 38.481 -2.242 4.982 1.00 0.00 H new ATOM 0 HB3 ALA A 53 38.613 -3.923 4.412 1.00 0.00 H new ATOM 864 N GLU A 54 40.948 -4.926 3.216 1.00 0.00 N ATOM 865 CA GLU A 54 41.801 -6.139 3.049 1.00 0.00 C ATOM 866 C GLU A 54 43.028 -5.808 2.194 1.00 0.00 C ATOM 867 O GLU A 54 44.085 -6.384 2.360 1.00 0.00 O ATOM 868 CB GLU A 54 40.911 -7.158 2.337 1.00 0.00 C ATOM 869 CG GLU A 54 39.739 -7.535 3.245 1.00 0.00 C ATOM 870 CD GLU A 54 40.178 -8.635 4.215 1.00 0.00 C ATOM 871 OE1 GLU A 54 41.235 -8.489 4.805 1.00 0.00 O ATOM 872 OE2 GLU A 54 39.448 -9.603 4.351 1.00 0.00 O ATOM 0 H GLU A 54 40.088 -4.923 2.667 1.00 0.00 H new ATOM 0 HA GLU A 54 42.170 -6.518 4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 54 40.540 -6.741 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 54 41.489 -8.047 2.083 1.00 0.00 H new ATOM 0 HG2 GLU A 54 39.399 -6.661 3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 54 38.896 -7.879 2.645 1.00 0.00 H new ATOM 879 N LYS A 55 42.893 -4.883 1.281 1.00 0.00 N ATOM 880 CA LYS A 55 44.050 -4.514 0.413 1.00 0.00 C ATOM 881 C LYS A 55 45.097 -3.746 1.226 1.00 0.00 C ATOM 882 O LYS A 55 46.285 -3.877 1.006 1.00 0.00 O ATOM 883 CB LYS A 55 43.461 -3.621 -0.679 1.00 0.00 C ATOM 884 CG LYS A 55 42.937 -4.492 -1.824 1.00 0.00 C ATOM 885 CD LYS A 55 42.082 -3.640 -2.765 1.00 0.00 C ATOM 886 CE LYS A 55 42.977 -2.648 -3.510 1.00 0.00 C ATOM 887 NZ LYS A 55 43.652 -3.455 -4.564 1.00 0.00 N ATOM 0 H LYS A 55 42.032 -4.367 1.099 1.00 0.00 H new ATOM 0 HA LYS A 55 44.548 -5.390 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 55 42.653 -3.014 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 55 44.221 -2.933 -1.050 1.00 0.00 H new ATOM 0 HG2 LYS A 55 43.771 -4.932 -2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 55 42.346 -5.317 -1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 55 41.558 -4.279 -3.476 1.00 0.00 H new ATOM 0 HD3 LYS A 55 41.321 -3.104 -2.197 1.00 0.00 H new ATOM 0 HE2 LYS A 55 42.391 -1.839 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 55 43.703 -2.190 -2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 44.683 -3.358 -4.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 43.387 -4.455 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 43.358 -3.116 -5.502 1.00 0.00 H new ATOM 901 N THR A 56 44.663 -2.945 2.162 1.00 0.00 N ATOM 902 CA THR A 56 45.631 -2.167 2.989 1.00 0.00 C ATOM 903 C THR A 56 46.315 -3.084 4.006 1.00 0.00 C ATOM 904 O THR A 56 47.458 -2.882 4.368 1.00 0.00 O ATOM 905 CB THR A 56 44.784 -1.111 3.704 1.00 0.00 C ATOM 906 OG1 THR A 56 44.051 -0.364 2.743 1.00 0.00 O ATOM 907 CG2 THR A 56 45.697 -0.173 4.495 1.00 0.00 C ATOM 0 H THR A 56 43.680 -2.796 2.390 1.00 0.00 H new ATOM 0 HA THR A 56 46.420 -1.717 2.386 1.00 0.00 H new ATOM 0 HB THR A 56 44.091 -1.602 4.388 1.00 0.00 H new ATOM 0 HG1 THR A 56 43.244 -0.859 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 56 45.093 0.579 5.004 1.00 0.00 H new ATOM 0 HG22 THR A 56 46.258 -0.747 5.232 1.00 0.00 H new ATOM 0 HG23 THR A 56 46.391 0.319 3.814 1.00 0.00 H new