USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 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 27:sc= 0.282 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 14 SER OG : rot -66:sc= -0.868 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.47 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.2) 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= -0.0902 K(o=-0.09,f=-1.4!) USER MOD Single : A 37 GLN : amide:sc= -0.171 K(o=-0.17,f=-1.3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 101:sc= 1.17 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 93:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -29.161 11.639 12.338 1.00 0.00 N ATOM 53 CA THR A 5 -27.671 11.724 12.295 1.00 0.00 C ATOM 54 C THR A 5 -27.075 10.362 11.936 1.00 0.00 C ATOM 55 O THR A 5 -26.042 10.273 11.303 1.00 0.00 O ATOM 56 CB THR A 5 -27.252 12.139 13.707 1.00 0.00 C ATOM 57 OG1 THR A 5 -27.918 13.342 14.062 1.00 0.00 O ATOM 58 CG2 THR A 5 -25.740 12.360 13.749 1.00 0.00 C ATOM 0 HA THR A 5 -27.321 12.432 11.544 1.00 0.00 H new ATOM 0 HB THR A 5 -27.521 11.352 14.412 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.761 13.408 13.566 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.443 12.656 14.755 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.230 11.436 13.477 1.00 0.00 H new ATOM 0 HG23 THR A 5 -25.467 13.146 13.045 1.00 0.00 H new ATOM 66 N THR A 6 -27.723 9.298 12.331 1.00 0.00 N ATOM 67 CA THR A 6 -27.199 7.937 12.010 1.00 0.00 C ATOM 68 C THR A 6 -26.951 7.807 10.503 1.00 0.00 C ATOM 69 O THR A 6 -26.129 7.028 10.066 1.00 0.00 O ATOM 70 CB THR A 6 -28.298 6.971 12.457 1.00 0.00 C ATOM 71 OG1 THR A 6 -28.787 7.369 13.731 1.00 0.00 O ATOM 72 CG2 THR A 6 -27.731 5.555 12.546 1.00 0.00 C ATOM 0 H THR A 6 -28.593 9.312 12.863 1.00 0.00 H new ATOM 0 HA THR A 6 -26.251 7.733 12.507 1.00 0.00 H new ATOM 0 HB THR A 6 -29.113 6.988 11.733 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.492 6.752 14.018 1.00 0.00 H new ATOM 0 HG21 THR A 6 -28.515 4.868 12.865 1.00 0.00 H new ATOM 0 HG22 THR A 6 -27.357 5.251 11.568 1.00 0.00 H new ATOM 0 HG23 THR A 6 -26.915 5.534 13.269 1.00 0.00 H new ATOM 80 N GLU A 7 -27.659 8.567 9.710 1.00 0.00 N ATOM 81 CA GLU A 7 -27.470 8.490 8.231 1.00 0.00 C ATOM 82 C GLU A 7 -26.136 9.128 7.831 1.00 0.00 C ATOM 83 O GLU A 7 -25.331 8.525 7.147 1.00 0.00 O ATOM 84 CB GLU A 7 -28.639 9.276 7.639 1.00 0.00 C ATOM 85 CG GLU A 7 -28.605 9.173 6.113 1.00 0.00 C ATOM 86 CD GLU A 7 -30.031 9.240 5.565 1.00 0.00 C ATOM 87 OE1 GLU A 7 -30.726 10.188 5.891 1.00 0.00 O ATOM 88 OE2 GLU A 7 -30.405 8.342 4.827 1.00 0.00 O ATOM 0 H GLU A 7 -28.361 9.238 10.022 1.00 0.00 H new ATOM 0 HA GLU A 7 -27.448 7.461 7.873 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -29.583 8.885 8.019 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.580 10.321 7.945 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -28.006 9.983 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -28.132 8.239 5.811 1.00 0.00 H new ATOM 95 N VAL A 8 -25.898 10.343 8.249 1.00 0.00 N ATOM 96 CA VAL A 8 -24.616 11.018 7.888 1.00 0.00 C ATOM 97 C VAL A 8 -23.432 10.295 8.538 1.00 0.00 C ATOM 98 O VAL A 8 -22.318 10.353 8.055 1.00 0.00 O ATOM 99 CB VAL A 8 -24.742 12.447 8.428 1.00 0.00 C ATOM 100 CG1 VAL A 8 -25.907 13.152 7.733 1.00 0.00 C ATOM 101 CG2 VAL A 8 -25.000 12.413 9.938 1.00 0.00 C ATOM 0 H VAL A 8 -26.534 10.896 8.823 1.00 0.00 H new ATOM 0 HA VAL A 8 -24.439 11.009 6.813 1.00 0.00 H new ATOM 0 HB VAL A 8 -23.815 12.986 8.233 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -25.998 14.168 8.116 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -25.724 13.184 6.659 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -26.831 12.607 7.928 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -25.088 13.432 10.315 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -25.924 11.871 10.137 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -24.171 11.912 10.438 1.00 0.00 H new ATOM 111 N ARG A 9 -23.664 9.612 9.628 1.00 0.00 N ATOM 112 CA ARG A 9 -22.550 8.884 10.305 1.00 0.00 C ATOM 113 C ARG A 9 -22.172 7.638 9.500 1.00 0.00 C ATOM 114 O ARG A 9 -21.011 7.299 9.371 1.00 0.00 O ATOM 115 CB ARG A 9 -23.104 8.492 11.675 1.00 0.00 C ATOM 116 CG ARG A 9 -21.980 8.528 12.710 1.00 0.00 C ATOM 117 CD ARG A 9 -22.538 8.151 14.085 1.00 0.00 C ATOM 118 NE ARG A 9 -21.369 8.219 15.005 1.00 0.00 N ATOM 119 CZ ARG A 9 -20.895 9.378 15.372 1.00 0.00 C ATOM 120 NH1 ARG A 9 -21.590 10.147 16.165 1.00 0.00 N ATOM 121 NH2 ARG A 9 -19.725 9.768 14.946 1.00 0.00 N ATOM 0 H ARG A 9 -24.575 9.527 10.078 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.650 9.493 10.392 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -23.902 9.176 11.965 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.540 7.494 11.631 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -21.187 7.836 12.426 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -21.537 9.523 12.746 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -23.325 8.839 14.394 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -22.974 7.152 14.074 1.00 0.00 H new ATOM 0 HE ARG A 9 -20.939 7.360 15.348 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -22.504 9.842 16.498 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -21.219 11.053 16.451 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.181 9.167 14.326 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.354 10.674 15.232 1.00 0.00 H new ATOM 135 N GLU A 10 -23.144 6.955 8.958 1.00 0.00 N ATOM 136 CA GLU A 10 -22.844 5.730 8.160 1.00 0.00 C ATOM 137 C GLU A 10 -22.170 6.115 6.840 1.00 0.00 C ATOM 138 O GLU A 10 -21.198 5.511 6.430 1.00 0.00 O ATOM 139 CB GLU A 10 -24.205 5.080 7.900 1.00 0.00 C ATOM 140 CG GLU A 10 -24.113 3.574 8.161 1.00 0.00 C ATOM 141 CD GLU A 10 -24.566 3.276 9.592 1.00 0.00 C ATOM 142 OE1 GLU A 10 -25.732 3.489 9.879 1.00 0.00 O ATOM 143 OE2 GLU A 10 -23.738 2.840 10.375 1.00 0.00 O ATOM 0 H GLU A 10 -24.133 7.192 9.033 1.00 0.00 H new ATOM 0 HA GLU A 10 -22.165 5.054 8.679 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -24.962 5.526 8.546 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -24.516 5.263 6.871 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -24.737 3.032 7.450 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -23.089 3.230 8.013 1.00 0.00 H new ATOM 150 N ARG A 11 -22.680 7.117 6.173 1.00 0.00 N ATOM 151 CA ARG A 11 -22.069 7.543 4.880 1.00 0.00 C ATOM 152 C ARG A 11 -20.625 7.998 5.102 1.00 0.00 C ATOM 153 O ARG A 11 -19.736 7.668 4.342 1.00 0.00 O ATOM 154 CB ARG A 11 -22.930 8.712 4.398 1.00 0.00 C ATOM 155 CG ARG A 11 -24.350 8.218 4.111 1.00 0.00 C ATOM 156 CD ARG A 11 -25.279 9.418 3.910 1.00 0.00 C ATOM 157 NE ARG A 11 -25.413 9.559 2.434 1.00 0.00 N ATOM 158 CZ ARG A 11 -25.851 10.677 1.923 1.00 0.00 C ATOM 159 NH1 ARG A 11 -25.116 11.754 1.982 1.00 0.00 N ATOM 160 NH2 ARG A 11 -27.023 10.718 1.352 1.00 0.00 N ATOM 0 H ARG A 11 -23.493 7.658 6.468 1.00 0.00 H new ATOM 0 HA ARG A 11 -22.039 6.732 4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -22.953 9.496 5.154 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -22.497 9.149 3.498 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -24.354 7.589 3.221 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -24.706 7.603 4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -26.248 9.250 4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -24.861 10.320 4.356 1.00 0.00 H new ATOM 0 HE ARG A 11 -25.163 8.782 1.822 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -24.199 11.722 2.428 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -25.459 12.628 1.582 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -27.597 9.876 1.305 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -27.365 11.592 0.953 1.00 0.00 H new ATOM 174 N ARG A 12 -20.385 8.756 6.140 1.00 0.00 N ATOM 175 CA ARG A 12 -18.999 9.234 6.415 1.00 0.00 C ATOM 176 C ARG A 12 -18.095 8.052 6.778 1.00 0.00 C ATOM 177 O ARG A 12 -16.905 8.071 6.531 1.00 0.00 O ATOM 178 CB ARG A 12 -19.134 10.190 7.601 1.00 0.00 C ATOM 179 CG ARG A 12 -18.119 11.327 7.460 1.00 0.00 C ATOM 180 CD ARG A 12 -18.753 12.484 6.685 1.00 0.00 C ATOM 181 NE ARG A 12 -18.287 12.309 5.280 1.00 0.00 N ATOM 182 CZ ARG A 12 -18.531 13.235 4.393 1.00 0.00 C ATOM 183 NH1 ARG A 12 -19.763 13.579 4.129 1.00 0.00 N ATOM 184 NH2 ARG A 12 -17.543 13.818 3.770 1.00 0.00 N ATOM 0 H ARG A 12 -21.090 9.065 6.809 1.00 0.00 H new ATOM 0 HA ARG A 12 -18.552 9.722 5.549 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.145 10.594 7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -18.967 9.653 8.535 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.799 11.667 8.445 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -17.229 10.972 6.941 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -19.841 12.451 6.747 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -18.440 13.447 7.088 1.00 0.00 H new ATOM 0 HE ARG A 12 -17.778 11.467 5.012 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -20.535 13.124 4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -19.953 14.303 3.436 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -16.581 13.550 3.976 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -17.733 14.542 3.077 1.00 0.00 H new ATOM 198 N ARG A 13 -18.653 7.027 7.366 1.00 0.00 N ATOM 199 CA ARG A 13 -17.828 5.842 7.748 1.00 0.00 C ATOM 200 C ARG A 13 -17.542 4.973 6.519 1.00 0.00 C ATOM 201 O ARG A 13 -16.506 4.344 6.422 1.00 0.00 O ATOM 202 CB ARG A 13 -18.683 5.075 8.759 1.00 0.00 C ATOM 203 CG ARG A 13 -17.791 4.143 9.584 1.00 0.00 C ATOM 204 CD ARG A 13 -17.506 4.778 10.948 1.00 0.00 C ATOM 205 NE ARG A 13 -18.335 4.004 11.914 1.00 0.00 N ATOM 206 CZ ARG A 13 -19.559 4.376 12.169 1.00 0.00 C ATOM 207 NH1 ARG A 13 -19.781 5.421 12.917 1.00 0.00 N ATOM 208 NH2 ARG A 13 -20.561 3.703 11.674 1.00 0.00 N ATOM 0 H ARG A 13 -19.644 6.958 7.598 1.00 0.00 H new ATOM 0 HA ARG A 13 -16.862 6.129 8.163 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.202 5.773 9.416 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.448 4.497 8.240 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.280 3.178 9.716 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.856 3.957 9.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.447 4.716 11.199 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.774 5.834 10.955 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.945 3.183 12.376 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -18.997 5.948 13.303 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -20.738 5.712 13.116 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -20.387 2.886 11.088 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -21.518 3.993 11.873 1.00 0.00 H new ATOM 222 N SER A 14 -18.453 4.933 5.584 1.00 0.00 N ATOM 223 CA SER A 14 -18.238 4.102 4.358 1.00 0.00 C ATOM 224 C SER A 14 -16.941 4.505 3.652 1.00 0.00 C ATOM 225 O SER A 14 -16.304 3.694 3.009 1.00 0.00 O ATOM 226 CB SER A 14 -19.441 4.372 3.452 1.00 0.00 C ATOM 227 OG SER A 14 -20.357 5.241 4.108 1.00 0.00 O ATOM 0 H SER A 14 -19.338 5.439 5.614 1.00 0.00 H new ATOM 0 HA SER A 14 -18.150 3.044 4.607 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.109 4.820 2.516 1.00 0.00 H new ATOM 0 HB3 SER A 14 -19.934 3.434 3.199 1.00 0.00 H new ATOM 0 HG SER A 14 -20.737 4.787 4.889 1.00 0.00 H new ATOM 233 N TYR A 15 -16.550 5.754 3.758 1.00 0.00 N ATOM 234 CA TYR A 15 -15.293 6.215 3.083 1.00 0.00 C ATOM 235 C TYR A 15 -14.170 5.185 3.276 1.00 0.00 C ATOM 236 O TYR A 15 -13.286 5.052 2.451 1.00 0.00 O ATOM 237 CB TYR A 15 -14.951 7.558 3.750 1.00 0.00 C ATOM 238 CG TYR A 15 -14.042 7.349 4.944 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.529 6.719 6.095 1.00 0.00 C ATOM 240 CD2 TYR A 15 -12.713 7.788 4.895 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.688 6.527 7.197 1.00 0.00 C ATOM 242 CE2 TYR A 15 -11.873 7.597 5.998 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.360 6.967 7.149 1.00 0.00 C ATOM 244 OH TYR A 15 -11.530 6.778 8.236 1.00 0.00 O ATOM 0 H TYR A 15 -17.047 6.474 4.283 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.416 6.327 2.006 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.466 8.215 3.028 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -15.867 8.055 4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.554 6.381 6.133 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.337 8.274 4.007 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.064 6.039 8.084 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.848 7.936 5.961 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.642 7.141 8.036 1.00 0.00 H new ATOM 254 N LEU A 16 -14.213 4.448 4.353 1.00 0.00 N ATOM 255 CA LEU A 16 -13.170 3.416 4.600 1.00 0.00 C ATOM 256 C LEU A 16 -13.793 2.206 5.282 1.00 0.00 C ATOM 257 O LEU A 16 -13.208 1.604 6.160 1.00 0.00 O ATOM 258 CB LEU A 16 -12.148 4.079 5.518 1.00 0.00 C ATOM 259 CG LEU A 16 -10.979 3.116 5.759 1.00 0.00 C ATOM 260 CD1 LEU A 16 -9.708 3.677 5.121 1.00 0.00 C ATOM 261 CD2 LEU A 16 -10.761 2.940 7.263 1.00 0.00 C ATOM 0 H LEU A 16 -14.930 4.518 5.075 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.710 3.067 3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.785 5.004 5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.614 4.347 6.466 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.211 2.150 5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -8.880 2.990 5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.862 3.797 4.049 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.475 4.645 5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.930 2.255 7.433 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.533 3.906 7.713 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.665 2.533 7.716 1.00 0.00 H new ATOM 273 N THR A 17 -14.981 1.848 4.882 1.00 0.00 N ATOM 274 CA THR A 17 -15.650 0.670 5.504 1.00 0.00 C ATOM 275 C THR A 17 -14.711 -0.546 5.483 1.00 0.00 C ATOM 276 O THR A 17 -14.533 -1.200 6.491 1.00 0.00 O ATOM 277 CB THR A 17 -16.906 0.405 4.660 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.028 1.399 3.651 1.00 0.00 O ATOM 279 CG2 THR A 17 -18.144 0.437 5.558 1.00 0.00 C ATOM 0 H THR A 17 -15.517 2.318 4.153 1.00 0.00 H new ATOM 0 HA THR A 17 -15.908 0.855 6.547 1.00 0.00 H new ATOM 0 HB THR A 17 -16.821 -0.575 4.191 1.00 0.00 H new ATOM 0 HG1 THR A 17 -17.830 1.225 3.115 1.00 0.00 H new ATOM 0 HG21 THR A 17 -19.034 0.249 4.958 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.056 -0.331 6.327 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.225 1.416 6.031 1.00 0.00 H new ATOM 287 N PRO A 18 -14.126 -0.802 4.338 1.00 0.00 N ATOM 288 CA PRO A 18 -13.193 -1.932 4.203 1.00 0.00 C ATOM 289 C PRO A 18 -11.781 -1.459 4.525 1.00 0.00 C ATOM 290 O PRO A 18 -11.050 -1.023 3.657 1.00 0.00 O ATOM 291 CB PRO A 18 -13.311 -2.311 2.735 1.00 0.00 C ATOM 292 CG PRO A 18 -13.768 -1.065 2.028 1.00 0.00 C ATOM 293 CD PRO A 18 -14.270 -0.087 3.069 1.00 0.00 C ATOM 0 HA PRO A 18 -13.410 -2.767 4.870 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.355 -2.656 2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.024 -3.124 2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.947 -0.627 1.460 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.558 -1.301 1.315 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.687 0.834 3.063 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.308 0.192 2.885 1.00 0.00 H new ATOM 301 N VAL A 19 -11.398 -1.525 5.766 1.00 0.00 N ATOM 302 CA VAL A 19 -10.035 -1.058 6.142 1.00 0.00 C ATOM 303 C VAL A 19 -8.974 -2.056 5.682 1.00 0.00 C ATOM 304 O VAL A 19 -7.789 -1.798 5.759 1.00 0.00 O ATOM 305 CB VAL A 19 -10.050 -0.950 7.665 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.706 -0.406 8.155 1.00 0.00 C ATOM 307 CG2 VAL A 19 -11.174 -0.004 8.106 1.00 0.00 C ATOM 0 H VAL A 19 -11.966 -1.880 6.535 1.00 0.00 H new ATOM 0 HA VAL A 19 -9.790 -0.106 5.671 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.220 -1.938 8.092 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.719 -0.330 9.242 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.907 -1.081 7.848 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.534 0.580 7.724 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.181 0.070 9.193 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.008 0.984 7.676 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.133 -0.393 7.762 1.00 0.00 H new ATOM 317 N ARG A 20 -9.397 -3.187 5.206 1.00 0.00 N ATOM 318 CA ARG A 20 -8.431 -4.225 4.725 1.00 0.00 C ATOM 319 C ARG A 20 -7.374 -3.596 3.808 1.00 0.00 C ATOM 320 O ARG A 20 -6.255 -4.063 3.726 1.00 0.00 O ATOM 321 CB ARG A 20 -9.286 -5.226 3.942 1.00 0.00 C ATOM 322 CG ARG A 20 -10.192 -4.473 2.963 1.00 0.00 C ATOM 323 CD ARG A 20 -10.634 -5.418 1.843 1.00 0.00 C ATOM 324 NE ARG A 20 -10.555 -4.603 0.599 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.489 -4.659 -0.151 1.00 0.00 C ATOM 326 NH1 ARG A 20 -8.304 -4.592 0.392 1.00 0.00 N ATOM 327 NH2 ARG A 20 -9.607 -4.784 -1.445 1.00 0.00 N ATOM 0 H ARG A 20 -10.380 -3.447 5.126 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.893 -4.695 5.548 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.645 -5.921 3.399 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.890 -5.819 4.629 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.064 -4.080 3.487 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.661 -3.619 2.543 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.985 -6.292 1.784 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.647 -5.784 2.012 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.334 -4.001 0.333 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.211 -4.496 1.403 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.471 -4.636 -0.195 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.533 -4.838 -1.870 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.773 -4.828 -2.031 1.00 0.00 H new ATOM 341 N ASP A 21 -7.721 -2.537 3.123 1.00 0.00 N ATOM 342 CA ASP A 21 -6.733 -1.879 2.218 1.00 0.00 C ATOM 343 C ASP A 21 -5.743 -1.061 3.038 1.00 0.00 C ATOM 344 O ASP A 21 -4.601 -0.879 2.664 1.00 0.00 O ATOM 345 CB ASP A 21 -7.563 -0.974 1.305 1.00 0.00 C ATOM 346 CG ASP A 21 -7.066 -1.106 -0.136 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.802 -2.223 -0.550 1.00 0.00 O ATOM 348 OD2 ASP A 21 -6.960 -0.089 -0.800 1.00 0.00 O ATOM 0 H ASP A 21 -8.643 -2.101 3.151 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.151 -2.600 1.644 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.616 -1.248 1.364 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.485 0.062 1.634 1.00 0.00 H new ATOM 353 N GLU A 22 -6.183 -0.577 4.155 1.00 0.00 N ATOM 354 CA GLU A 22 -5.299 0.229 5.032 1.00 0.00 C ATOM 355 C GLU A 22 -4.316 -0.687 5.762 1.00 0.00 C ATOM 356 O GLU A 22 -3.201 -0.306 6.061 1.00 0.00 O ATOM 357 CB GLU A 22 -6.237 0.914 6.027 1.00 0.00 C ATOM 358 CG GLU A 22 -5.671 2.284 6.403 1.00 0.00 C ATOM 359 CD GLU A 22 -6.531 2.908 7.503 1.00 0.00 C ATOM 360 OE1 GLU A 22 -6.934 2.181 8.396 1.00 0.00 O ATOM 361 OE2 GLU A 22 -6.772 4.102 7.433 1.00 0.00 O ATOM 0 H GLU A 22 -7.132 -0.706 4.505 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.708 0.954 4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.229 1.026 5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.350 0.298 6.919 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.641 2.182 6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.653 2.934 5.528 1.00 0.00 H new ATOM 368 N GLU A 23 -4.723 -1.895 6.047 1.00 0.00 N ATOM 369 CA GLU A 23 -3.815 -2.843 6.757 1.00 0.00 C ATOM 370 C GLU A 23 -2.795 -3.428 5.777 1.00 0.00 C ATOM 371 O GLU A 23 -1.630 -3.575 6.094 1.00 0.00 O ATOM 372 CB GLU A 23 -4.730 -3.942 7.298 1.00 0.00 C ATOM 373 CG GLU A 23 -4.182 -4.453 8.632 1.00 0.00 C ATOM 374 CD GLU A 23 -5.344 -4.809 9.560 1.00 0.00 C ATOM 375 OE1 GLU A 23 -6.304 -5.390 9.080 1.00 0.00 O ATOM 376 OE2 GLU A 23 -5.255 -4.495 10.736 1.00 0.00 O ATOM 0 H GLU A 23 -5.645 -2.267 5.819 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.251 -2.357 7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.740 -3.555 7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.795 -4.761 6.582 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.553 -5.328 8.467 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.554 -3.692 9.094 1.00 0.00 H new ATOM 383 N SER A 24 -3.223 -3.760 4.589 1.00 0.00 N ATOM 384 CA SER A 24 -2.279 -4.335 3.586 1.00 0.00 C ATOM 385 C SER A 24 -1.284 -3.267 3.124 1.00 0.00 C ATOM 386 O SER A 24 -0.097 -3.511 3.028 1.00 0.00 O ATOM 387 CB SER A 24 -3.160 -4.785 2.421 1.00 0.00 C ATOM 388 OG SER A 24 -3.449 -6.169 2.558 1.00 0.00 O ATOM 0 H SER A 24 -4.186 -3.658 4.269 1.00 0.00 H new ATOM 0 HA SER A 24 -1.695 -5.159 3.996 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.085 -4.208 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.653 -4.600 1.474 1.00 0.00 H new ATOM 0 HG SER A 24 -4.015 -6.460 1.813 1.00 0.00 H new ATOM 394 N GLU A 25 -1.760 -2.084 2.840 1.00 0.00 N ATOM 395 CA GLU A 25 -0.843 -0.998 2.385 1.00 0.00 C ATOM 396 C GLU A 25 0.105 -0.598 3.519 1.00 0.00 C ATOM 397 O GLU A 25 1.272 -0.340 3.303 1.00 0.00 O ATOM 398 CB GLU A 25 -1.758 0.169 2.013 1.00 0.00 C ATOM 399 CG GLU A 25 -2.219 0.015 0.563 1.00 0.00 C ATOM 400 CD GLU A 25 -3.591 0.668 0.389 1.00 0.00 C ATOM 401 OE1 GLU A 25 -3.702 1.851 0.665 1.00 0.00 O ATOM 402 OE2 GLU A 25 -4.508 -0.026 -0.016 1.00 0.00 O ATOM 0 H GLU A 25 -2.744 -1.823 2.903 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.221 -1.309 1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.621 0.195 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.229 1.114 2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.497 0.478 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.271 -1.041 0.298 1.00 0.00 H new ATOM 409 N SER A 26 -0.391 -0.547 4.727 1.00 0.00 N ATOM 410 CA SER A 26 0.479 -0.165 5.878 1.00 0.00 C ATOM 411 C SER A 26 1.462 -1.297 6.192 1.00 0.00 C ATOM 412 O SER A 26 2.575 -1.062 6.621 1.00 0.00 O ATOM 413 CB SER A 26 -0.480 0.053 7.047 1.00 0.00 C ATOM 414 OG SER A 26 0.247 0.546 8.164 1.00 0.00 O ATOM 0 H SER A 26 -1.361 -0.753 4.966 1.00 0.00 H new ATOM 0 HA SER A 26 1.073 0.725 5.670 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.260 0.760 6.765 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.976 -0.883 7.305 1.00 0.00 H new ATOM 0 HG SER A 26 -0.365 0.689 8.916 1.00 0.00 H new ATOM 420 N GLN A 27 1.058 -2.521 5.981 1.00 0.00 N ATOM 421 CA GLN A 27 1.968 -3.669 6.266 1.00 0.00 C ATOM 422 C GLN A 27 3.090 -3.722 5.227 1.00 0.00 C ATOM 423 O GLN A 27 4.229 -4.003 5.545 1.00 0.00 O ATOM 424 CB GLN A 27 1.083 -4.913 6.163 1.00 0.00 C ATOM 425 CG GLN A 27 1.829 -6.119 6.738 1.00 0.00 C ATOM 426 CD GLN A 27 1.902 -5.996 8.261 1.00 0.00 C ATOM 427 OE1 GLN A 27 0.963 -5.552 8.892 1.00 0.00 O ATOM 428 NE2 GLN A 27 2.987 -6.372 8.882 1.00 0.00 N ATOM 0 H GLN A 27 0.137 -2.776 5.624 1.00 0.00 H new ATOM 0 HA GLN A 27 2.443 -3.587 7.244 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.151 -4.755 6.706 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.818 -5.098 5.122 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.319 -7.041 6.461 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.834 -6.172 6.318 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.775 -6.745 8.352 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.047 -6.293 9.897 1.00 0.00 H new ATOM 437 N ARG A 28 2.776 -3.454 3.987 1.00 0.00 N ATOM 438 CA ARG A 28 3.824 -3.487 2.925 1.00 0.00 C ATOM 439 C ARG A 28 4.763 -2.286 3.073 1.00 0.00 C ATOM 440 O ARG A 28 5.948 -2.379 2.822 1.00 0.00 O ATOM 441 CB ARG A 28 3.056 -3.408 1.605 1.00 0.00 C ATOM 442 CG ARG A 28 2.320 -4.727 1.362 1.00 0.00 C ATOM 443 CD ARG A 28 1.833 -4.781 -0.088 1.00 0.00 C ATOM 444 NE ARG A 28 1.573 -6.223 -0.352 1.00 0.00 N ATOM 445 CZ ARG A 28 2.427 -6.925 -1.046 1.00 0.00 C ATOM 446 NH1 ARG A 28 3.702 -6.852 -0.776 1.00 0.00 N ATOM 447 NH2 ARG A 28 2.007 -7.697 -2.009 1.00 0.00 N ATOM 0 H ARG A 28 1.839 -3.214 3.664 1.00 0.00 H new ATOM 0 HA ARG A 28 4.442 -4.383 2.982 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.345 -2.583 1.635 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.744 -3.206 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.983 -5.568 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.474 -4.815 2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.930 -4.186 -0.224 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.583 -4.383 -0.772 1.00 0.00 H new ATOM 0 HE ARG A 28 0.727 -6.663 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.030 -6.247 -0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.370 -7.400 -1.318 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.011 -7.753 -2.220 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.675 -8.245 -2.551 1.00 0.00 H new ATOM 461 N LYS A 29 4.240 -1.160 3.481 1.00 0.00 N ATOM 462 CA LYS A 29 5.101 0.048 3.647 1.00 0.00 C ATOM 463 C LYS A 29 6.043 -0.139 4.839 1.00 0.00 C ATOM 464 O LYS A 29 7.215 0.178 4.773 1.00 0.00 O ATOM 465 CB LYS A 29 4.127 1.201 3.906 1.00 0.00 C ATOM 466 CG LYS A 29 4.462 2.373 2.981 1.00 0.00 C ATOM 467 CD LYS A 29 3.173 3.088 2.572 1.00 0.00 C ATOM 468 CE LYS A 29 3.447 3.991 1.368 1.00 0.00 C ATOM 469 NZ LYS A 29 3.257 3.114 0.179 1.00 0.00 N ATOM 0 H LYS A 29 3.254 -1.024 3.706 1.00 0.00 H new ATOM 0 HA LYS A 29 5.725 0.234 2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.103 0.871 3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.190 1.517 4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.131 3.069 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.987 2.013 2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.403 2.357 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.794 3.680 3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.763 4.839 1.347 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.458 4.398 1.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.428 3.663 -0.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.926 2.319 0.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.284 2.747 0.170 1.00 0.00 H new ATOM 483 N ALA A 30 5.540 -0.656 5.929 1.00 0.00 N ATOM 484 CA ALA A 30 6.405 -0.867 7.127 1.00 0.00 C ATOM 485 C ALA A 30 7.497 -1.894 6.813 1.00 0.00 C ATOM 486 O ALA A 30 8.635 -1.742 7.210 1.00 0.00 O ATOM 487 CB ALA A 30 5.464 -1.398 8.209 1.00 0.00 C ATOM 0 H ALA A 30 4.567 -0.941 6.041 1.00 0.00 H new ATOM 0 HA ALA A 30 6.908 0.048 7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.027 -1.579 9.124 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.682 -0.664 8.403 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.011 -2.330 7.872 1.00 0.00 H new ATOM 493 N ARG A 31 7.156 -2.936 6.103 1.00 0.00 N ATOM 494 CA ARG A 31 8.174 -3.973 5.761 1.00 0.00 C ATOM 495 C ARG A 31 9.123 -3.446 4.682 1.00 0.00 C ATOM 496 O ARG A 31 10.289 -3.788 4.648 1.00 0.00 O ATOM 497 CB ARG A 31 7.369 -5.162 5.233 1.00 0.00 C ATOM 498 CG ARG A 31 7.024 -6.101 6.391 1.00 0.00 C ATOM 499 CD ARG A 31 8.282 -6.851 6.834 1.00 0.00 C ATOM 500 NE ARG A 31 8.189 -8.182 6.171 1.00 0.00 N ATOM 501 CZ ARG A 31 8.907 -8.433 5.110 1.00 0.00 C ATOM 502 NH1 ARG A 31 10.160 -8.069 5.069 1.00 0.00 N ATOM 503 NH2 ARG A 31 8.372 -9.049 4.091 1.00 0.00 N ATOM 0 H ARG A 31 6.218 -3.114 5.745 1.00 0.00 H new ATOM 0 HA ARG A 31 8.788 -4.246 6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.456 -4.811 4.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.944 -5.696 4.477 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.615 -5.531 7.225 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.256 -6.810 6.082 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.185 -6.321 6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.320 -6.952 7.919 1.00 0.00 H new ATOM 0 HE ARG A 31 7.565 -8.896 6.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.578 -7.589 5.866 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.721 -8.265 4.240 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.393 -9.334 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.933 -9.245 3.262 1.00 0.00 H new ATOM 517 N SER A 32 8.631 -2.615 3.802 1.00 0.00 N ATOM 518 CA SER A 32 9.504 -2.063 2.724 1.00 0.00 C ATOM 519 C SER A 32 10.498 -1.058 3.313 1.00 0.00 C ATOM 520 O SER A 32 11.656 -1.029 2.946 1.00 0.00 O ATOM 521 CB SER A 32 8.548 -1.368 1.756 1.00 0.00 C ATOM 522 OG SER A 32 9.256 -1.005 0.577 1.00 0.00 O ATOM 0 H SER A 32 7.663 -2.294 3.783 1.00 0.00 H new ATOM 0 HA SER A 32 10.090 -2.838 2.230 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.719 -2.030 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.119 -0.482 2.224 1.00 0.00 H new ATOM 0 HG SER A 32 8.645 -0.560 -0.047 1.00 0.00 H new ATOM 528 N ARG A 33 10.051 -0.235 4.224 1.00 0.00 N ATOM 529 CA ARG A 33 10.969 0.769 4.838 1.00 0.00 C ATOM 530 C ARG A 33 11.999 0.067 5.727 1.00 0.00 C ATOM 531 O ARG A 33 13.136 0.488 5.828 1.00 0.00 O ATOM 532 CB ARG A 33 10.066 1.675 5.677 1.00 0.00 C ATOM 533 CG ARG A 33 9.059 2.379 4.765 1.00 0.00 C ATOM 534 CD ARG A 33 7.806 2.739 5.566 1.00 0.00 C ATOM 535 NE ARG A 33 7.972 4.178 5.914 1.00 0.00 N ATOM 536 CZ ARG A 33 8.766 4.527 6.889 1.00 0.00 C ATOM 537 NH1 ARG A 33 8.652 3.955 8.057 1.00 0.00 N ATOM 538 NH2 ARG A 33 9.671 5.446 6.698 1.00 0.00 N ATOM 0 H ARG A 33 9.091 -0.214 4.569 1.00 0.00 H new ATOM 0 HA ARG A 33 11.525 1.332 4.088 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.541 1.087 6.430 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.667 2.412 6.210 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.504 3.280 4.342 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.795 1.731 3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.902 2.576 4.979 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.720 2.124 6.462 1.00 0.00 H new ATOM 0 HE ARG A 33 7.465 4.891 5.390 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.943 3.237 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.272 4.226 8.820 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.759 5.893 5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.291 5.718 7.461 1.00 0.00 H new ATOM 552 N GLN A 34 11.611 -1.002 6.371 1.00 0.00 N ATOM 553 CA GLN A 34 12.567 -1.733 7.253 1.00 0.00 C ATOM 554 C GLN A 34 13.576 -2.510 6.404 1.00 0.00 C ATOM 555 O GLN A 34 14.746 -2.586 6.728 1.00 0.00 O ATOM 556 CB GLN A 34 11.701 -2.693 8.070 1.00 0.00 C ATOM 557 CG GLN A 34 12.560 -3.377 9.135 1.00 0.00 C ATOM 558 CD GLN A 34 11.657 -3.984 10.210 1.00 0.00 C ATOM 559 OE1 GLN A 34 10.637 -3.418 10.553 1.00 0.00 O ATOM 560 NE2 GLN A 34 11.990 -5.119 10.761 1.00 0.00 N ATOM 0 H GLN A 34 10.673 -1.400 6.324 1.00 0.00 H new ATOM 0 HA GLN A 34 13.139 -1.059 7.891 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.883 -2.149 8.542 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.251 -3.440 7.416 1.00 0.00 H new ATOM 0 HG2 GLN A 34 13.172 -4.155 8.678 1.00 0.00 H new ATOM 0 HG3 GLN A 34 13.243 -2.656 9.584 1.00 0.00 H new ATOM 0 HE21 GLN A 34 12.846 -5.594 10.473 1.00 0.00 H new ATOM 0 HE22 GLN A 34 11.395 -5.531 11.479 1.00 0.00 H new ATOM 569 N ALA A 35 13.133 -3.087 5.319 1.00 0.00 N ATOM 570 CA ALA A 35 14.066 -3.860 4.447 1.00 0.00 C ATOM 571 C ALA A 35 15.032 -2.908 3.736 1.00 0.00 C ATOM 572 O ALA A 35 16.226 -3.135 3.699 1.00 0.00 O ATOM 573 CB ALA A 35 13.168 -4.568 3.431 1.00 0.00 C ATOM 0 H ALA A 35 12.165 -3.057 4.998 1.00 0.00 H new ATOM 0 HA ALA A 35 14.672 -4.566 5.015 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.783 -5.159 2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.473 -5.224 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.608 -3.826 2.861 1.00 0.00 H new ATOM 579 N ARG A 36 14.524 -1.843 3.174 1.00 0.00 N ATOM 580 CA ARG A 36 15.413 -0.875 2.465 1.00 0.00 C ATOM 581 C ARG A 36 16.405 -0.254 3.452 1.00 0.00 C ATOM 582 O ARG A 36 17.557 -0.034 3.131 1.00 0.00 O ATOM 583 CB ARG A 36 14.472 0.194 1.906 1.00 0.00 C ATOM 584 CG ARG A 36 14.257 -0.044 0.410 1.00 0.00 C ATOM 585 CD ARG A 36 15.503 0.398 -0.361 1.00 0.00 C ATOM 586 NE ARG A 36 15.130 0.277 -1.798 1.00 0.00 N ATOM 587 CZ ARG A 36 16.058 0.142 -2.704 1.00 0.00 C ATOM 588 NH1 ARG A 36 16.822 -0.916 -2.704 1.00 0.00 N ATOM 589 NH2 ARG A 36 16.225 1.067 -3.610 1.00 0.00 N ATOM 0 H ARG A 36 13.533 -1.601 3.175 1.00 0.00 H new ATOM 0 HA ARG A 36 15.999 -1.351 1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.517 0.163 2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 36 14.893 1.186 2.070 1.00 0.00 H new ATOM 0 HG2 ARG A 36 14.056 -1.099 0.224 1.00 0.00 H new ATOM 0 HG3 ARG A 36 13.386 0.512 0.064 1.00 0.00 H new ATOM 0 HD2 ARG A 36 15.780 1.422 -0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 36 16.360 -0.232 -0.121 1.00 0.00 H new ATOM 0 HE ARG A 36 14.148 0.300 -2.073 1.00 0.00 H new ATOM 0 HH11 ARG A 36 16.693 -1.638 -1.995 1.00 0.00 H new ATOM 0 HH12 ARG A 36 17.548 -1.021 -3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 36 15.630 1.895 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 36 16.951 0.962 -4.319 1.00 0.00 H new ATOM 603 N GLN A 37 15.966 0.030 4.649 1.00 0.00 N ATOM 604 CA GLN A 37 16.884 0.637 5.658 1.00 0.00 C ATOM 605 C GLN A 37 18.006 -0.345 6.010 1.00 0.00 C ATOM 606 O GLN A 37 19.154 0.033 6.140 1.00 0.00 O ATOM 607 CB GLN A 37 16.006 0.909 6.881 1.00 0.00 C ATOM 608 CG GLN A 37 16.811 1.683 7.926 1.00 0.00 C ATOM 609 CD GLN A 37 15.883 2.633 8.685 1.00 0.00 C ATOM 610 OE1 GLN A 37 14.992 3.224 8.105 1.00 0.00 O ATOM 611 NE2 GLN A 37 16.052 2.806 9.968 1.00 0.00 N ATOM 0 H GLN A 37 15.012 -0.132 4.972 1.00 0.00 H new ATOM 0 HA GLN A 37 17.361 1.545 5.289 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.125 1.480 6.589 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.651 -0.031 7.303 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.286 0.990 8.620 1.00 0.00 H new ATOM 0 HG3 GLN A 37 17.609 2.247 7.442 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.799 2.311 10.455 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.437 3.436 10.483 1.00 0.00 H new ATOM 620 N SER A 38 17.681 -1.601 6.162 1.00 0.00 N ATOM 621 CA SER A 38 18.728 -2.608 6.506 1.00 0.00 C ATOM 622 C SER A 38 19.777 -2.680 5.393 1.00 0.00 C ATOM 623 O SER A 38 20.958 -2.815 5.650 1.00 0.00 O ATOM 624 CB SER A 38 17.980 -3.936 6.622 1.00 0.00 C ATOM 625 OG SER A 38 18.666 -4.783 7.535 1.00 0.00 O ATOM 0 H SER A 38 16.737 -1.974 6.063 1.00 0.00 H new ATOM 0 HA SER A 38 19.256 -2.356 7.426 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.960 -3.763 6.965 1.00 0.00 H new ATOM 0 HB3 SER A 38 17.912 -4.415 5.645 1.00 0.00 H new ATOM 0 HG SER A 38 18.188 -5.635 7.613 1.00 0.00 H new ATOM 631 N ARG A 39 19.355 -2.591 4.160 1.00 0.00 N ATOM 632 CA ARG A 39 20.327 -2.654 3.029 1.00 0.00 C ATOM 633 C ARG A 39 21.279 -1.456 3.083 1.00 0.00 C ATOM 634 O ARG A 39 22.463 -1.581 2.843 1.00 0.00 O ATOM 635 CB ARG A 39 19.470 -2.602 1.764 1.00 0.00 C ATOM 636 CG ARG A 39 20.365 -2.759 0.533 1.00 0.00 C ATOM 637 CD ARG A 39 19.495 -2.979 -0.707 1.00 0.00 C ATOM 638 NE ARG A 39 20.443 -3.425 -1.765 1.00 0.00 N ATOM 639 CZ ARG A 39 21.147 -2.545 -2.423 1.00 0.00 C ATOM 640 NH1 ARG A 39 20.579 -1.802 -3.333 1.00 0.00 N ATOM 641 NH2 ARG A 39 22.420 -2.408 -2.171 1.00 0.00 N ATOM 0 H ARG A 39 18.379 -2.477 3.887 1.00 0.00 H new ATOM 0 HA ARG A 39 20.944 -3.552 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.722 -3.395 1.786 1.00 0.00 H new ATOM 0 HB3 ARG A 39 18.931 -1.656 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.983 -1.870 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 39 21.043 -3.602 0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.727 -3.730 -0.523 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.982 -2.062 -0.997 1.00 0.00 H new ATOM 0 HE ARG A 39 20.542 -4.418 -1.975 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.584 -1.909 -3.530 1.00 0.00 H new ATOM 0 HH12 ARG A 39 21.130 -1.114 -3.847 1.00 0.00 H new ATOM 0 HH21 ARG A 39 22.865 -2.989 -1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 39 22.971 -1.720 -2.685 1.00 0.00 H new ATOM 655 N ARG A 40 20.768 -0.295 3.395 1.00 0.00 N ATOM 656 CA ARG A 40 21.640 0.914 3.463 1.00 0.00 C ATOM 657 C ARG A 40 22.515 0.866 4.719 1.00 0.00 C ATOM 658 O ARG A 40 23.676 1.225 4.691 1.00 0.00 O ATOM 659 CB ARG A 40 20.675 2.098 3.527 1.00 0.00 C ATOM 660 CG ARG A 40 20.040 2.314 2.152 1.00 0.00 C ATOM 661 CD ARG A 40 19.756 3.804 1.949 1.00 0.00 C ATOM 662 NE ARG A 40 19.293 3.918 0.539 1.00 0.00 N ATOM 663 CZ ARG A 40 18.518 4.907 0.184 1.00 0.00 C ATOM 664 NH1 ARG A 40 18.782 6.119 0.591 1.00 0.00 N ATOM 665 NH2 ARG A 40 17.482 4.684 -0.577 1.00 0.00 N ATOM 0 H ARG A 40 19.784 -0.131 3.606 1.00 0.00 H new ATOM 0 HA ARG A 40 22.314 0.984 2.609 1.00 0.00 H new ATOM 0 HB2 ARG A 40 19.901 1.910 4.271 1.00 0.00 H new ATOM 0 HB3 ARG A 40 21.206 2.997 3.839 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.707 1.950 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 40 19.115 1.743 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 40 18.996 4.159 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 40 20.650 4.403 2.121 1.00 0.00 H new ATOM 0 HE ARG A 40 19.581 3.223 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 40 19.593 6.292 1.185 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.178 6.893 0.315 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.277 3.737 -0.895 1.00 0.00 H new ATOM 0 HH22 ARG A 40 16.877 5.457 -0.854 1.00 0.00 H new ATOM 679 N SER A 41 21.966 0.427 5.821 1.00 0.00 N ATOM 680 CA SER A 41 22.766 0.358 7.079 1.00 0.00 C ATOM 681 C SER A 41 23.932 -0.618 6.915 1.00 0.00 C ATOM 682 O SER A 41 24.953 -0.490 7.562 1.00 0.00 O ATOM 683 CB SER A 41 21.799 -0.152 8.143 1.00 0.00 C ATOM 684 OG SER A 41 20.594 0.601 8.085 1.00 0.00 O ATOM 0 H SER A 41 20.999 0.113 5.904 1.00 0.00 H new ATOM 0 HA SER A 41 23.192 1.326 7.343 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.588 -1.209 7.982 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.249 -0.064 9.132 1.00 0.00 H new ATOM 0 HG SER A 41 19.909 0.085 7.611 1.00 0.00 H new ATOM 791 N ASP A 49 23.420 4.107 -4.418 1.00 0.00 N ATOM 792 CA ASP A 49 22.700 5.355 -4.028 1.00 0.00 C ATOM 793 C ASP A 49 23.370 6.575 -4.668 1.00 0.00 C ATOM 794 O ASP A 49 22.727 7.562 -4.966 1.00 0.00 O ATOM 795 CB ASP A 49 22.811 5.419 -2.504 1.00 0.00 C ATOM 796 CG ASP A 49 21.479 5.885 -1.913 1.00 0.00 C ATOM 797 OD1 ASP A 49 21.214 7.075 -1.964 1.00 0.00 O ATOM 798 OD2 ASP A 49 20.746 5.043 -1.418 1.00 0.00 O ATOM 0 HA ASP A 49 21.662 5.353 -4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 49 23.074 4.439 -2.107 1.00 0.00 H new ATOM 0 HB3 ASP A 49 23.608 6.104 -2.216 1.00 0.00 H new ATOM 803 N LEU A 50 24.658 6.511 -4.880 1.00 0.00 N ATOM 804 CA LEU A 50 25.373 7.666 -5.500 1.00 0.00 C ATOM 805 C LEU A 50 24.957 7.822 -6.966 1.00 0.00 C ATOM 806 O LEU A 50 24.695 8.913 -7.433 1.00 0.00 O ATOM 807 CB LEU A 50 26.859 7.315 -5.399 1.00 0.00 C ATOM 808 CG LEU A 50 27.696 8.480 -5.932 1.00 0.00 C ATOM 809 CD1 LEU A 50 28.990 8.590 -5.124 1.00 0.00 C ATOM 810 CD2 LEU A 50 28.034 8.233 -7.403 1.00 0.00 C ATOM 0 H LEU A 50 25.246 5.710 -4.651 1.00 0.00 H new ATOM 0 HA LEU A 50 25.142 8.608 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 50 27.125 7.107 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 50 27.070 6.411 -5.970 1.00 0.00 H new ATOM 0 HG LEU A 50 27.130 9.407 -5.839 1.00 0.00 H new ATOM 0 HD11 LEU A 50 29.586 9.420 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 50 28.750 8.765 -4.075 1.00 0.00 H new ATOM 0 HD13 LEU A 50 29.557 7.664 -5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 50 28.630 9.062 -7.784 1.00 0.00 H new ATOM 0 HD22 LEU A 50 28.600 7.306 -7.496 1.00 0.00 H new ATOM 0 HD23 LEU A 50 27.112 8.154 -7.980 1.00 0.00 H new ATOM 822 N GLN A 51 24.897 6.738 -7.694 1.00 0.00 N ATOM 823 CA GLN A 51 24.499 6.824 -9.131 1.00 0.00 C ATOM 824 C GLN A 51 23.078 7.382 -9.254 1.00 0.00 C ATOM 825 O GLN A 51 22.808 8.242 -10.069 1.00 0.00 O ATOM 826 CB GLN A 51 24.557 5.385 -9.647 1.00 0.00 C ATOM 827 CG GLN A 51 25.027 5.383 -11.103 1.00 0.00 C ATOM 828 CD GLN A 51 24.660 4.050 -11.757 1.00 0.00 C ATOM 829 OE1 GLN A 51 25.524 3.249 -12.056 1.00 0.00 O ATOM 830 NE2 GLN A 51 23.406 3.775 -11.991 1.00 0.00 N ATOM 0 H GLN A 51 25.106 5.798 -7.357 1.00 0.00 H new ATOM 0 HA GLN A 51 25.151 7.487 -9.700 1.00 0.00 H new ATOM 0 HB2 GLN A 51 25.237 4.795 -9.033 1.00 0.00 H new ATOM 0 HB3 GLN A 51 23.574 4.920 -9.570 1.00 0.00 H new ATOM 0 HG2 GLN A 51 24.564 6.206 -11.647 1.00 0.00 H new ATOM 0 HG3 GLN A 51 26.105 5.538 -11.148 1.00 0.00 H new ATOM 0 HE21 GLN A 51 22.681 4.447 -11.740 1.00 0.00 H new ATOM 0 HE22 GLN A 51 23.151 2.888 -12.425 1.00 0.00 H new ATOM 839 N GLU A 52 22.169 6.898 -8.451 1.00 0.00 N ATOM 840 CA GLU A 52 20.764 7.400 -8.519 1.00 0.00 C ATOM 841 C GLU A 52 20.726 8.901 -8.219 1.00 0.00 C ATOM 842 O GLU A 52 20.025 9.655 -8.865 1.00 0.00 O ATOM 843 CB GLU A 52 20.007 6.617 -7.444 1.00 0.00 C ATOM 844 CG GLU A 52 19.178 5.511 -8.101 1.00 0.00 C ATOM 845 CD GLU A 52 20.113 4.471 -8.721 1.00 0.00 C ATOM 846 OE1 GLU A 52 20.667 3.682 -7.972 1.00 0.00 O ATOM 847 OE2 GLU A 52 20.258 4.479 -9.932 1.00 0.00 O ATOM 0 H GLU A 52 22.338 6.176 -7.750 1.00 0.00 H new ATOM 0 HA GLU A 52 20.323 7.261 -9.506 1.00 0.00 H new ATOM 0 HB2 GLU A 52 20.710 6.184 -6.732 1.00 0.00 H new ATOM 0 HB3 GLU A 52 19.357 7.287 -6.882 1.00 0.00 H new ATOM 0 HG2 GLU A 52 18.531 5.039 -7.361 1.00 0.00 H new ATOM 0 HG3 GLU A 52 18.529 5.935 -8.867 1.00 0.00 H new ATOM 854 N ALA A 53 21.474 9.338 -7.241 1.00 0.00 N ATOM 855 CA ALA A 53 21.483 10.790 -6.895 1.00 0.00 C ATOM 856 C ALA A 53 22.194 11.592 -7.990 1.00 0.00 C ATOM 857 O ALA A 53 21.854 12.728 -8.259 1.00 0.00 O ATOM 858 CB ALA A 53 22.256 10.881 -5.579 1.00 0.00 C ATOM 0 H ALA A 53 22.080 8.752 -6.666 1.00 0.00 H new ATOM 0 HA ALA A 53 20.476 11.197 -6.805 1.00 0.00 H new ATOM 0 HB1 ALA A 53 22.306 11.921 -5.258 1.00 0.00 H new ATOM 0 HB2 ALA A 53 21.748 10.290 -4.817 1.00 0.00 H new ATOM 0 HB3 ALA A 53 23.266 10.497 -5.723 1.00 0.00 H new ATOM 864 N GLU A 54 23.177 11.009 -8.622 1.00 0.00 N ATOM 865 CA GLU A 54 23.912 11.736 -9.699 1.00 0.00 C ATOM 866 C GLU A 54 22.984 12.003 -10.887 1.00 0.00 C ATOM 867 O GLU A 54 23.007 13.066 -11.477 1.00 0.00 O ATOM 868 CB GLU A 54 25.049 10.799 -10.109 1.00 0.00 C ATOM 869 CG GLU A 54 26.280 11.625 -10.491 1.00 0.00 C ATOM 870 CD GLU A 54 27.194 11.771 -9.273 1.00 0.00 C ATOM 871 OE1 GLU A 54 27.564 10.754 -8.709 1.00 0.00 O ATOM 872 OE2 GLU A 54 27.512 12.897 -8.926 1.00 0.00 O ATOM 0 H GLU A 54 23.504 10.060 -8.439 1.00 0.00 H new ATOM 0 HA GLU A 54 24.283 12.704 -9.362 1.00 0.00 H new ATOM 0 HB2 GLU A 54 25.292 10.124 -9.288 1.00 0.00 H new ATOM 0 HB3 GLU A 54 24.738 10.180 -10.950 1.00 0.00 H new ATOM 0 HG2 GLU A 54 26.817 11.141 -11.306 1.00 0.00 H new ATOM 0 HG3 GLU A 54 25.975 12.608 -10.850 1.00 0.00 H new ATOM 879 N LYS A 55 22.168 11.047 -11.243 1.00 0.00 N ATOM 880 CA LYS A 55 21.239 11.245 -12.394 1.00 0.00 C ATOM 881 C LYS A 55 20.110 12.203 -12.004 1.00 0.00 C ATOM 882 O LYS A 55 19.665 13.008 -12.799 1.00 0.00 O ATOM 883 CB LYS A 55 20.681 9.855 -12.700 1.00 0.00 C ATOM 884 CG LYS A 55 21.538 9.184 -13.774 1.00 0.00 C ATOM 885 CD LYS A 55 21.088 7.734 -13.957 1.00 0.00 C ATOM 886 CE LYS A 55 21.301 7.311 -15.412 1.00 0.00 C ATOM 887 NZ LYS A 55 20.937 5.868 -15.450 1.00 0.00 N ATOM 0 H LYS A 55 22.104 10.137 -10.786 1.00 0.00 H new ATOM 0 HA LYS A 55 21.741 11.680 -13.258 1.00 0.00 H new ATOM 0 HB2 LYS A 55 20.673 9.248 -11.795 1.00 0.00 H new ATOM 0 HB3 LYS A 55 19.649 9.933 -13.041 1.00 0.00 H new ATOM 0 HG2 LYS A 55 21.448 9.725 -14.716 1.00 0.00 H new ATOM 0 HG3 LYS A 55 22.589 9.216 -13.487 1.00 0.00 H new ATOM 0 HD2 LYS A 55 21.652 7.081 -13.291 1.00 0.00 H new ATOM 0 HD3 LYS A 55 20.037 7.632 -13.688 1.00 0.00 H new ATOM 0 HE2 LYS A 55 20.676 7.894 -16.088 1.00 0.00 H new ATOM 0 HE3 LYS A 55 22.335 7.466 -15.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 21.057 5.505 -16.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 21.553 5.337 -14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 19.946 5.752 -15.158 1.00 0.00 H new ATOM 901 N THR A 56 19.645 12.122 -10.787 1.00 0.00 N ATOM 902 CA THR A 56 18.544 13.028 -10.344 1.00 0.00 C ATOM 903 C THR A 56 19.058 14.467 -10.232 1.00 0.00 C ATOM 904 O THR A 56 18.338 15.414 -10.480 1.00 0.00 O ATOM 905 CB THR A 56 18.120 12.502 -8.972 1.00 0.00 C ATOM 906 OG1 THR A 56 17.759 11.132 -9.085 1.00 0.00 O ATOM 907 CG2 THR A 56 16.924 13.306 -8.462 1.00 0.00 C ATOM 0 H THR A 56 19.979 11.468 -10.079 1.00 0.00 H new ATOM 0 HA THR A 56 17.712 13.040 -11.048 1.00 0.00 H new ATOM 0 HB THR A 56 18.948 12.605 -8.271 1.00 0.00 H new ATOM 0 HG1 THR A 56 18.537 10.571 -8.884 1.00 0.00 H new ATOM 0 HG21 THR A 56 16.623 12.930 -7.484 1.00 0.00 H new ATOM 0 HG22 THR A 56 17.201 14.357 -8.377 1.00 0.00 H new ATOM 0 HG23 THR A 56 16.093 13.206 -9.161 1.00 0.00 H new