USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.585 USER MOD Set 1.2: A 30 MET CE :methyl -142:sc= -2.26! (180deg=-2.36!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.145 USER MOD Single : A 6 SER OG : rot -57:sc= 0.346 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -1.64 X(o=-1.6,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00368) USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.288 USER MOD Single : A 32 GLN : amide:sc= -0.717 X(o=-0.72,f=-0.28) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 41:sc= 0.371 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 67:sc= 0.00421 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.487 -33.101 -13.076 1.00 0.00 N ATOM 2 CA GLY A 1 4.924 -32.225 -12.005 1.00 0.00 C ATOM 3 C GLY A 1 4.198 -30.895 -12.011 1.00 0.00 C ATOM 4 O GLY A 1 4.589 -29.970 -12.722 1.00 0.00 O ATOM 0 H1 GLY A 1 5.013 -33.997 -13.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.470 -33.291 -12.975 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.665 -32.644 -13.993 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.763 -32.719 -11.047 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.996 -32.051 -12.097 1.00 0.00 H new ATOM 8 N SER A 2 3.136 -30.799 -11.217 1.00 0.00 N ATOM 9 CA SER A 2 2.350 -29.573 -11.137 1.00 0.00 C ATOM 10 C SER A 2 1.807 -29.366 -9.726 1.00 0.00 C ATOM 11 O SER A 2 1.634 -30.322 -8.970 1.00 0.00 O ATOM 12 CB SER A 2 1.194 -29.618 -12.139 1.00 0.00 C ATOM 13 OG SER A 2 0.132 -30.422 -11.656 1.00 0.00 O ATOM 0 H SER A 2 2.800 -31.555 -10.620 1.00 0.00 H new ATOM 0 HA SER A 2 3.003 -28.735 -11.382 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.832 -28.607 -12.328 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.549 -30.012 -13.091 1.00 0.00 H new ATOM 0 HG SER A 2 -0.595 -30.433 -12.313 1.00 0.00 H new ATOM 19 N SER A 3 1.542 -28.111 -9.379 1.00 0.00 N ATOM 20 CA SER A 3 1.023 -27.776 -8.058 1.00 0.00 C ATOM 21 C SER A 3 0.041 -26.611 -8.140 1.00 0.00 C ATOM 22 O SER A 3 -0.167 -26.033 -9.206 1.00 0.00 O ATOM 23 CB SER A 3 2.171 -27.426 -7.110 1.00 0.00 C ATOM 24 OG SER A 3 2.782 -26.202 -7.480 1.00 0.00 O ATOM 0 H SER A 3 1.678 -27.309 -9.994 1.00 0.00 H new ATOM 0 HA SER A 3 0.494 -28.647 -7.670 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.795 -27.355 -6.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.913 -28.225 -7.121 1.00 0.00 H new ATOM 0 HG SER A 3 3.512 -25.999 -6.858 1.00 0.00 H new ATOM 30 N GLY A 4 -0.560 -26.272 -7.003 1.00 0.00 N ATOM 31 CA GLY A 4 -1.512 -25.177 -6.966 1.00 0.00 C ATOM 32 C GLY A 4 -2.504 -25.310 -5.827 1.00 0.00 C ATOM 33 O GLY A 4 -2.533 -26.328 -5.136 1.00 0.00 O ATOM 0 H GLY A 4 -0.405 -26.736 -6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.974 -24.235 -6.867 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.052 -25.137 -7.912 1.00 0.00 H new ATOM 37 N SER A 5 -3.317 -24.277 -5.629 1.00 0.00 N ATOM 38 CA SER A 5 -4.311 -24.281 -4.562 1.00 0.00 C ATOM 39 C SER A 5 -5.699 -23.966 -5.111 1.00 0.00 C ATOM 40 O SER A 5 -6.629 -24.760 -4.969 1.00 0.00 O ATOM 41 CB SER A 5 -3.934 -23.264 -3.483 1.00 0.00 C ATOM 42 OG SER A 5 -3.784 -21.967 -4.034 1.00 0.00 O ATOM 0 H SER A 5 -3.307 -23.427 -6.193 1.00 0.00 H new ATOM 0 HA SER A 5 -4.332 -25.278 -4.121 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.703 -23.247 -2.710 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.004 -23.568 -3.002 1.00 0.00 H new ATOM 0 HG SER A 5 -3.545 -21.336 -3.324 1.00 0.00 H new ATOM 48 N SER A 6 -5.830 -22.802 -5.739 1.00 0.00 N ATOM 49 CA SER A 6 -7.105 -22.379 -6.306 1.00 0.00 C ATOM 50 C SER A 6 -8.199 -22.374 -5.242 1.00 0.00 C ATOM 51 O SER A 6 -9.315 -22.834 -5.481 1.00 0.00 O ATOM 52 CB SER A 6 -7.504 -23.301 -7.460 1.00 0.00 C ATOM 53 OG SER A 6 -8.620 -22.783 -8.165 1.00 0.00 O ATOM 0 H SER A 6 -5.069 -22.135 -5.868 1.00 0.00 H new ATOM 0 HA SER A 6 -6.987 -21.364 -6.685 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.662 -23.420 -8.142 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.743 -24.291 -7.072 1.00 0.00 H new ATOM 0 HG SER A 6 -9.368 -22.655 -7.545 1.00 0.00 H new ATOM 59 N GLY A 7 -7.869 -21.851 -4.065 1.00 0.00 N ATOM 60 CA GLY A 7 -8.832 -21.796 -2.982 1.00 0.00 C ATOM 61 C GLY A 7 -9.315 -20.386 -2.707 1.00 0.00 C ATOM 62 O GLY A 7 -8.891 -19.436 -3.365 1.00 0.00 O ATOM 0 H GLY A 7 -6.952 -21.464 -3.843 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.686 -22.428 -3.227 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.381 -22.205 -2.078 1.00 0.00 H new ATOM 66 N THR A 8 -10.209 -20.248 -1.732 1.00 0.00 N ATOM 67 CA THR A 8 -10.753 -18.944 -1.374 1.00 0.00 C ATOM 68 C THR A 8 -9.641 -17.926 -1.152 1.00 0.00 C ATOM 69 O THR A 8 -8.475 -18.289 -1.002 1.00 0.00 O ATOM 70 CB THR A 8 -11.619 -19.027 -0.102 1.00 0.00 C ATOM 71 OG1 THR A 8 -10.896 -19.692 0.940 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.917 -19.770 -0.378 1.00 0.00 C ATOM 0 H THR A 8 -10.571 -21.023 -1.177 1.00 0.00 H new ATOM 0 HA THR A 8 -11.375 -18.621 -2.209 1.00 0.00 H new ATOM 0 HB THR A 8 -11.860 -18.012 0.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.452 -19.739 1.745 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.511 -19.816 0.535 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.479 -19.246 -1.151 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.692 -20.782 -0.716 1.00 0.00 H new ATOM 80 N GLY A 9 -10.009 -16.648 -1.131 1.00 0.00 N ATOM 81 CA GLY A 9 -9.030 -15.597 -0.927 1.00 0.00 C ATOM 82 C GLY A 9 -9.583 -14.221 -1.240 1.00 0.00 C ATOM 83 O GLY A 9 -9.817 -13.889 -2.402 1.00 0.00 O ATOM 0 H GLY A 9 -10.968 -16.322 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.686 -15.620 0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.161 -15.788 -1.556 1.00 0.00 H new ATOM 87 N GLU A 10 -9.794 -13.419 -0.201 1.00 0.00 N ATOM 88 CA GLU A 10 -10.326 -12.072 -0.372 1.00 0.00 C ATOM 89 C GLU A 10 -9.411 -11.235 -1.262 1.00 0.00 C ATOM 90 O GLU A 10 -8.212 -11.498 -1.359 1.00 0.00 O ATOM 91 CB GLU A 10 -10.496 -11.391 0.987 1.00 0.00 C ATOM 92 CG GLU A 10 -11.503 -10.252 0.975 1.00 0.00 C ATOM 93 CD GLU A 10 -11.234 -9.224 2.057 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.359 -9.571 3.250 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.898 -8.073 1.709 1.00 0.00 O ATOM 0 H GLU A 10 -9.605 -13.678 0.767 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.300 -12.152 -0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.810 -12.134 1.720 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.530 -11.007 1.315 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.481 -9.763 0.001 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.506 -10.658 1.106 1.00 0.00 H new ATOM 102 N ARG A 11 -9.985 -10.227 -1.909 1.00 0.00 N ATOM 103 CA ARG A 11 -9.223 -9.352 -2.792 1.00 0.00 C ATOM 104 C ARG A 11 -8.401 -8.349 -1.987 1.00 0.00 C ATOM 105 O ARG A 11 -8.644 -7.143 -2.045 1.00 0.00 O ATOM 106 CB ARG A 11 -10.162 -8.610 -3.745 1.00 0.00 C ATOM 107 CG ARG A 11 -9.533 -8.286 -5.090 1.00 0.00 C ATOM 108 CD ARG A 11 -10.574 -8.252 -6.198 1.00 0.00 C ATOM 109 NE ARG A 11 -10.796 -9.572 -6.781 1.00 0.00 N ATOM 110 CZ ARG A 11 -11.901 -9.910 -7.437 1.00 0.00 C ATOM 111 NH1 ARG A 11 -12.879 -9.028 -7.593 1.00 0.00 N ATOM 112 NH2 ARG A 11 -12.030 -11.131 -7.938 1.00 0.00 N ATOM 0 H ARG A 11 -10.976 -9.995 -1.839 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.540 -9.971 -3.374 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.054 -9.215 -3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.487 -7.683 -3.273 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.028 -7.322 -5.034 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.773 -9.031 -5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.514 -7.869 -5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.252 -7.561 -6.977 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.062 -10.273 -6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.784 -8.088 -7.209 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.726 -9.290 -8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.280 -11.812 -7.820 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.879 -11.389 -8.441 1.00 0.00 H new ATOM 126 N HIS A 12 -7.429 -8.856 -1.236 1.00 0.00 N ATOM 127 CA HIS A 12 -6.571 -8.005 -0.419 1.00 0.00 C ATOM 128 C HIS A 12 -5.349 -7.546 -1.210 1.00 0.00 C ATOM 129 O HIS A 12 -4.505 -8.356 -1.592 1.00 0.00 O ATOM 130 CB HIS A 12 -6.128 -8.750 0.840 1.00 0.00 C ATOM 131 CG HIS A 12 -5.129 -9.835 0.574 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.489 -11.134 0.283 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.776 -9.807 0.554 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.400 -11.858 0.098 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.347 -11.077 0.256 1.00 0.00 N ATOM 0 H HIS A 12 -7.216 -9.852 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.145 -7.125 -0.128 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.698 -8.036 1.542 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -7.004 -9.184 1.322 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -6.446 -11.481 0.220 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.150 -8.946 0.738 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.375 -12.911 -0.142 1.00 0.00 H new ATOM 143 N TYR A 13 -5.263 -6.243 -1.451 1.00 0.00 N ATOM 144 CA TYR A 13 -4.146 -5.677 -2.199 1.00 0.00 C ATOM 145 C TYR A 13 -2.962 -5.396 -1.280 1.00 0.00 C ATOM 146 O TYR A 13 -3.022 -4.513 -0.425 1.00 0.00 O ATOM 147 CB TYR A 13 -4.577 -4.389 -2.903 1.00 0.00 C ATOM 148 CG TYR A 13 -5.660 -4.597 -3.938 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.936 -5.000 -3.566 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.406 -4.390 -5.288 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.928 -5.192 -4.508 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.391 -4.579 -6.237 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.651 -4.980 -5.843 1.00 0.00 C ATOM 154 OH TYR A 13 -8.636 -5.169 -6.784 1.00 0.00 O ATOM 0 H TYR A 13 -5.953 -5.559 -1.140 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.836 -6.406 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.931 -3.678 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.708 -3.940 -3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.157 -5.166 -2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.421 -4.076 -5.601 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.915 -5.506 -4.201 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.176 -4.414 -7.282 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.278 -4.977 -7.676 1.00 0.00 H new ATOM 164 N GLU A 14 -1.885 -6.154 -1.465 1.00 0.00 N ATOM 165 CA GLU A 14 -0.686 -5.986 -0.652 1.00 0.00 C ATOM 166 C GLU A 14 0.250 -4.951 -1.270 1.00 0.00 C ATOM 167 O GLU A 14 0.189 -4.680 -2.469 1.00 0.00 O ATOM 168 CB GLU A 14 0.044 -7.323 -0.500 1.00 0.00 C ATOM 169 CG GLU A 14 0.825 -7.445 0.798 1.00 0.00 C ATOM 170 CD GLU A 14 0.928 -8.878 1.284 1.00 0.00 C ATOM 171 OE1 GLU A 14 1.361 -9.743 0.495 1.00 0.00 O ATOM 172 OE2 GLU A 14 0.574 -9.133 2.454 1.00 0.00 O ATOM 0 H GLU A 14 -1.818 -6.889 -2.169 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.992 -5.632 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.683 -8.133 -0.554 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.728 -7.452 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.827 -7.041 0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.344 -6.839 1.566 1.00 0.00 H new ATOM 179 N CYS A 15 1.114 -4.375 -0.441 1.00 0.00 N ATOM 180 CA CYS A 15 2.062 -3.368 -0.903 1.00 0.00 C ATOM 181 C CYS A 15 3.369 -4.017 -1.351 1.00 0.00 C ATOM 182 O CYS A 15 4.108 -4.573 -0.539 1.00 0.00 O ATOM 183 CB CYS A 15 2.339 -2.351 0.206 1.00 0.00 C ATOM 184 SG CYS A 15 3.462 -1.003 -0.285 1.00 0.00 S ATOM 0 H CYS A 15 1.177 -4.588 0.554 1.00 0.00 H new ATOM 0 HA CYS A 15 1.620 -2.853 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.393 -1.920 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.766 -2.871 1.063 1.00 0.00 H new ATOM 189 N SER A 16 3.647 -3.941 -2.648 1.00 0.00 N ATOM 190 CA SER A 16 4.862 -4.523 -3.205 1.00 0.00 C ATOM 191 C SER A 16 6.103 -3.856 -2.619 1.00 0.00 C ATOM 192 O SER A 16 7.223 -4.326 -2.813 1.00 0.00 O ATOM 193 CB SER A 16 4.867 -4.385 -4.729 1.00 0.00 C ATOM 194 OG SER A 16 5.088 -3.040 -5.118 1.00 0.00 O ATOM 0 H SER A 16 3.047 -3.482 -3.333 1.00 0.00 H new ATOM 0 HA SER A 16 4.881 -5.581 -2.943 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.644 -5.022 -5.153 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.915 -4.732 -5.132 1.00 0.00 H new ATOM 0 HG SER A 16 5.088 -2.978 -6.096 1.00 0.00 H new ATOM 200 N GLU A 17 5.892 -2.757 -1.900 1.00 0.00 N ATOM 201 CA GLU A 17 6.993 -2.025 -1.286 1.00 0.00 C ATOM 202 C GLU A 17 7.390 -2.655 0.047 1.00 0.00 C ATOM 203 O GLU A 17 8.549 -3.014 0.256 1.00 0.00 O ATOM 204 CB GLU A 17 6.605 -0.560 -1.074 1.00 0.00 C ATOM 205 CG GLU A 17 7.786 0.396 -1.122 1.00 0.00 C ATOM 206 CD GLU A 17 8.531 0.336 -2.441 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.343 -0.595 -2.623 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.302 1.222 -3.291 1.00 0.00 O ATOM 0 H GLU A 17 4.970 -2.355 -1.729 1.00 0.00 H new ATOM 0 HA GLU A 17 7.848 -2.074 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.883 -0.270 -1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.107 -0.461 -0.110 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.432 1.413 -0.955 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.473 0.160 -0.310 1.00 0.00 H new ATOM 215 N CYS A 18 6.419 -2.785 0.945 1.00 0.00 N ATOM 216 CA CYS A 18 6.665 -3.370 2.257 1.00 0.00 C ATOM 217 C CYS A 18 5.975 -4.726 2.386 1.00 0.00 C ATOM 218 O CYS A 18 6.586 -5.707 2.809 1.00 0.00 O ATOM 219 CB CYS A 18 6.173 -2.429 3.358 1.00 0.00 C ATOM 220 SG CYS A 18 4.462 -1.846 3.129 1.00 0.00 S ATOM 0 H CYS A 18 5.454 -2.493 0.788 1.00 0.00 H new ATOM 0 HA CYS A 18 7.740 -3.517 2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.246 -2.941 4.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.836 -1.565 3.406 1.00 0.00 H new ATOM 225 N GLY A 19 4.698 -4.772 2.018 1.00 0.00 N ATOM 226 CA GLY A 19 3.947 -6.011 2.100 1.00 0.00 C ATOM 227 C GLY A 19 2.686 -5.870 2.929 1.00 0.00 C ATOM 228 O GLY A 19 2.148 -6.859 3.427 1.00 0.00 O ATOM 0 H GLY A 19 4.171 -3.974 1.665 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.683 -6.339 1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.578 -6.787 2.533 1.00 0.00 H new ATOM 232 N LYS A 20 2.213 -4.638 3.080 1.00 0.00 N ATOM 233 CA LYS A 20 1.008 -4.370 3.856 1.00 0.00 C ATOM 234 C LYS A 20 -0.243 -4.694 3.045 1.00 0.00 C ATOM 235 O LYS A 20 -0.395 -4.239 1.912 1.00 0.00 O ATOM 236 CB LYS A 20 0.977 -2.906 4.299 1.00 0.00 C ATOM 237 CG LYS A 20 -0.180 -2.575 5.226 1.00 0.00 C ATOM 238 CD LYS A 20 0.136 -1.378 6.107 1.00 0.00 C ATOM 239 CE LYS A 20 -1.046 -1.009 6.990 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.933 0.380 7.517 1.00 0.00 N ATOM 0 H LYS A 20 2.646 -3.808 2.675 1.00 0.00 H new ATOM 0 HA LYS A 20 1.024 -5.009 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.914 -2.667 4.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.918 -2.269 3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.073 -2.368 4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.405 -3.439 5.851 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.001 -1.602 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.405 -0.526 5.483 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.970 -1.107 6.420 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.110 -1.709 7.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.758 0.593 8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.064 0.467 8.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.898 1.051 6.723 1.00 0.00 H new ATOM 254 N ALA A 21 -1.137 -5.481 3.635 1.00 0.00 N ATOM 255 CA ALA A 21 -2.377 -5.862 2.969 1.00 0.00 C ATOM 256 C ALA A 21 -3.503 -4.892 3.309 1.00 0.00 C ATOM 257 O ALA A 21 -3.670 -4.499 4.463 1.00 0.00 O ATOM 258 CB ALA A 21 -2.767 -7.282 3.352 1.00 0.00 C ATOM 0 H ALA A 21 -1.026 -5.867 4.573 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.210 -5.821 1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.694 -7.553 2.848 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.976 -7.970 3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.910 -7.342 4.431 1.00 0.00 H new ATOM 264 N PHE A 22 -4.273 -4.509 2.296 1.00 0.00 N ATOM 265 CA PHE A 22 -5.383 -3.582 2.487 1.00 0.00 C ATOM 266 C PHE A 22 -6.680 -4.167 1.936 1.00 0.00 C ATOM 267 O PHE A 22 -6.675 -5.207 1.277 1.00 0.00 O ATOM 268 CB PHE A 22 -5.083 -2.246 1.806 1.00 0.00 C ATOM 269 CG PHE A 22 -3.877 -1.545 2.365 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.611 -1.820 1.874 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.011 -0.613 3.380 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.500 -1.178 2.387 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.903 0.033 3.897 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.646 -0.249 3.399 1.00 0.00 C ATOM 0 H PHE A 22 -4.149 -4.826 1.334 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.505 -3.416 3.557 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.933 -2.416 0.740 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.951 -1.594 1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.491 -2.544 1.082 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.992 -0.388 3.772 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.518 -1.402 1.997 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.020 0.757 4.689 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.779 0.256 3.800 1.00 0.00 H new ATOM 284 N ALA A 23 -7.791 -3.491 2.211 1.00 0.00 N ATOM 285 CA ALA A 23 -9.095 -3.941 1.742 1.00 0.00 C ATOM 286 C ALA A 23 -9.401 -3.388 0.354 1.00 0.00 C ATOM 287 O ALA A 23 -9.809 -4.126 -0.543 1.00 0.00 O ATOM 288 CB ALA A 23 -10.181 -3.532 2.726 1.00 0.00 C ATOM 0 H ALA A 23 -7.813 -2.629 2.756 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.073 -5.029 1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.150 -3.875 2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.979 -3.981 3.698 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.194 -2.446 2.823 1.00 0.00 H new ATOM 294 N ARG A 24 -9.203 -2.085 0.185 1.00 0.00 N ATOM 295 CA ARG A 24 -9.460 -1.432 -1.093 1.00 0.00 C ATOM 296 C ARG A 24 -8.157 -1.179 -1.846 1.00 0.00 C ATOM 297 O ARG A 24 -7.084 -1.105 -1.245 1.00 0.00 O ATOM 298 CB ARG A 24 -10.201 -0.111 -0.876 1.00 0.00 C ATOM 299 CG ARG A 24 -11.400 -0.231 0.050 1.00 0.00 C ATOM 300 CD ARG A 24 -11.680 1.079 0.770 1.00 0.00 C ATOM 301 NE ARG A 24 -13.080 1.195 1.170 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.509 2.027 2.113 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.650 2.811 2.749 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.799 2.075 2.420 1.00 0.00 N ATOM 0 H ARG A 24 -8.865 -1.460 0.917 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.083 -2.096 -1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.507 0.622 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.534 0.272 -1.841 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.277 -0.526 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.219 -1.018 0.782 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.044 1.151 1.652 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.418 1.913 0.119 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.766 0.605 0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.658 2.776 2.515 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.981 3.449 3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.462 1.473 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.127 2.714 3.144 1.00 0.00 H new ATOM 318 N LYS A 25 -8.257 -1.047 -3.164 1.00 0.00 N ATOM 319 CA LYS A 25 -7.088 -0.801 -4.000 1.00 0.00 C ATOM 320 C LYS A 25 -6.509 0.584 -3.732 1.00 0.00 C ATOM 321 O LYS A 25 -5.342 0.719 -3.364 1.00 0.00 O ATOM 322 CB LYS A 25 -7.456 -0.934 -5.479 1.00 0.00 C ATOM 323 CG LYS A 25 -6.353 -0.487 -6.423 1.00 0.00 C ATOM 324 CD LYS A 25 -5.283 -1.555 -6.574 1.00 0.00 C ATOM 325 CE LYS A 25 -4.053 -1.014 -7.287 1.00 0.00 C ATOM 326 NZ LYS A 25 -4.360 -0.591 -8.681 1.00 0.00 N ATOM 0 H LYS A 25 -9.137 -1.106 -3.677 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.332 -1.546 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.705 -1.974 -5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.352 -0.346 -5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.779 -0.257 -7.399 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.902 0.431 -6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.000 -1.929 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.687 -2.400 -7.132 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.654 -0.166 -6.730 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.277 -1.779 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.489 -0.260 -9.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.749 -1.397 -9.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.057 0.180 -8.664 1.00 0.00 H new ATOM 340 N SER A 26 -7.332 1.611 -3.917 1.00 0.00 N ATOM 341 CA SER A 26 -6.900 2.986 -3.697 1.00 0.00 C ATOM 342 C SER A 26 -6.240 3.136 -2.330 1.00 0.00 C ATOM 343 O SER A 26 -5.168 3.731 -2.206 1.00 0.00 O ATOM 344 CB SER A 26 -8.091 3.941 -3.807 1.00 0.00 C ATOM 345 OG SER A 26 -7.872 5.119 -3.051 1.00 0.00 O ATOM 0 H SER A 26 -8.302 1.517 -4.219 1.00 0.00 H new ATOM 0 HA SER A 26 -6.168 3.238 -4.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.257 4.202 -4.852 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.994 3.442 -3.456 1.00 0.00 H new ATOM 0 HG SER A 26 -8.646 5.713 -3.139 1.00 0.00 H new ATOM 351 N THR A 27 -6.887 2.593 -1.303 1.00 0.00 N ATOM 352 CA THR A 27 -6.364 2.666 0.055 1.00 0.00 C ATOM 353 C THR A 27 -4.874 2.346 0.089 1.00 0.00 C ATOM 354 O THR A 27 -4.112 2.969 0.829 1.00 0.00 O ATOM 355 CB THR A 27 -7.107 1.699 0.996 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.479 2.092 1.119 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.456 1.673 2.370 1.00 0.00 C ATOM 0 H THR A 27 -7.775 2.098 -1.387 1.00 0.00 H new ATOM 0 HA THR A 27 -6.521 3.688 0.399 1.00 0.00 H new ATOM 0 HB THR A 27 -7.053 0.698 0.568 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.905 1.575 1.834 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.998 0.983 3.017 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.421 1.345 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.481 2.673 2.804 1.00 0.00 H new ATOM 365 N LEU A 28 -4.465 1.372 -0.716 1.00 0.00 N ATOM 366 CA LEU A 28 -3.064 0.969 -0.778 1.00 0.00 C ATOM 367 C LEU A 28 -2.208 2.072 -1.393 1.00 0.00 C ATOM 368 O LEU A 28 -1.066 2.284 -0.985 1.00 0.00 O ATOM 369 CB LEU A 28 -2.919 -0.318 -1.591 1.00 0.00 C ATOM 370 CG LEU A 28 -1.504 -0.661 -2.059 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.576 -0.838 -0.867 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.516 -1.916 -2.919 1.00 0.00 C ATOM 0 H LEU A 28 -5.083 0.847 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.717 0.789 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.292 -1.147 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.562 -0.244 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.132 0.166 -2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.426 -1.082 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.543 0.087 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.945 -1.646 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.501 -2.145 -3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.909 -2.751 -2.339 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.147 -1.753 -3.792 1.00 0.00 H new ATOM 384 N ILE A 29 -2.767 2.770 -2.375 1.00 0.00 N ATOM 385 CA ILE A 29 -2.056 3.853 -3.043 1.00 0.00 C ATOM 386 C ILE A 29 -1.670 4.949 -2.056 1.00 0.00 C ATOM 387 O ILE A 29 -0.519 5.383 -2.013 1.00 0.00 O ATOM 388 CB ILE A 29 -2.902 4.470 -4.172 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.889 3.561 -5.403 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.384 5.856 -4.525 1.00 0.00 C ATOM 391 CD1 ILE A 29 -4.013 2.549 -5.419 1.00 0.00 C ATOM 0 H ILE A 29 -3.710 2.605 -2.726 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.153 3.419 -3.472 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.931 4.566 -3.825 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.953 4.177 -6.300 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.936 3.034 -5.445 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.992 6.279 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.440 6.500 -3.647 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.348 5.784 -4.857 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.941 1.939 -6.320 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.938 1.908 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.971 3.069 -5.408 1.00 0.00 H new ATOM 403 N MET A 30 -2.640 5.391 -1.262 1.00 0.00 N ATOM 404 CA MET A 30 -2.401 6.434 -0.271 1.00 0.00 C ATOM 405 C MET A 30 -1.263 6.043 0.667 1.00 0.00 C ATOM 406 O MET A 30 -0.390 6.856 0.973 1.00 0.00 O ATOM 407 CB MET A 30 -3.673 6.704 0.535 1.00 0.00 C ATOM 408 CG MET A 30 -4.929 6.775 -0.318 1.00 0.00 C ATOM 409 SD MET A 30 -4.728 7.831 -1.765 1.00 0.00 S ATOM 410 CE MET A 30 -5.528 6.839 -3.023 1.00 0.00 C ATOM 0 H MET A 30 -3.599 5.043 -1.286 1.00 0.00 H new ATOM 0 HA MET A 30 -2.116 7.343 -0.800 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.794 5.919 1.281 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.558 7.643 1.077 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.201 5.770 -0.641 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.754 7.149 0.288 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.977 6.926 -3.960 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.545 5.796 -2.707 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.549 7.191 -3.169 1.00 0.00 H new ATOM 420 N HIS A 31 -1.280 4.794 1.121 1.00 0.00 N ATOM 421 CA HIS A 31 -0.249 4.295 2.024 1.00 0.00 C ATOM 422 C HIS A 31 1.125 4.349 1.363 1.00 0.00 C ATOM 423 O HIS A 31 2.064 4.929 1.909 1.00 0.00 O ATOM 424 CB HIS A 31 -0.566 2.862 2.453 1.00 0.00 C ATOM 425 CG HIS A 31 0.651 2.045 2.757 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.168 1.908 4.028 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.454 1.317 1.946 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.237 1.133 3.985 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.432 0.760 2.733 1.00 0.00 N ATOM 0 H HIS A 31 -1.996 4.109 0.879 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.233 4.935 2.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.205 2.889 3.335 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.134 2.372 1.662 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.785 2.338 4.870 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.346 1.197 0.878 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.848 0.852 4.830 1.00 0.00 H new ATOM 437 N GLN A 32 1.235 3.740 0.187 1.00 0.00 N ATOM 438 CA GLN A 32 2.495 3.718 -0.546 1.00 0.00 C ATOM 439 C GLN A 32 3.220 5.054 -0.425 1.00 0.00 C ATOM 440 O GLN A 32 4.444 5.120 -0.534 1.00 0.00 O ATOM 441 CB GLN A 32 2.246 3.392 -2.020 1.00 0.00 C ATOM 442 CG GLN A 32 1.916 1.929 -2.272 1.00 0.00 C ATOM 443 CD GLN A 32 2.123 1.526 -3.719 1.00 0.00 C ATOM 444 OE1 GLN A 32 3.174 1.788 -4.305 1.00 0.00 O ATOM 445 NE2 GLN A 32 1.118 0.883 -4.304 1.00 0.00 N ATOM 0 H GLN A 32 0.467 3.256 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 32 3.125 2.943 -0.110 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.426 4.009 -2.387 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.130 3.661 -2.598 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.539 1.304 -1.632 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.880 1.740 -1.991 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.265 0.687 -3.781 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.200 0.586 -5.276 1.00 0.00 H new ATOM 454 N ARG A 33 2.455 6.118 -0.198 1.00 0.00 N ATOM 455 CA ARG A 33 3.025 7.453 -0.063 1.00 0.00 C ATOM 456 C ARG A 33 4.127 7.470 0.991 1.00 0.00 C ATOM 457 O ARG A 33 5.206 8.020 0.767 1.00 0.00 O ATOM 458 CB ARG A 33 1.934 8.460 0.307 1.00 0.00 C ATOM 459 CG ARG A 33 0.871 8.628 -0.766 1.00 0.00 C ATOM 460 CD ARG A 33 -0.310 9.441 -0.257 1.00 0.00 C ATOM 461 NE ARG A 33 0.022 10.856 -0.113 1.00 0.00 N ATOM 462 CZ ARG A 33 0.227 11.671 -1.141 1.00 0.00 C ATOM 463 NH1 ARG A 33 0.136 11.214 -2.382 1.00 0.00 N ATOM 464 NH2 ARG A 33 0.525 12.947 -0.929 1.00 0.00 N ATOM 0 H ARG A 33 1.440 6.081 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 33 3.460 7.734 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.456 8.141 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.396 9.428 0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.305 9.120 -1.636 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.525 7.648 -1.094 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.148 9.333 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.635 9.045 0.705 1.00 0.00 H new ATOM 0 HE ARG A 33 0.101 11.239 0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.092 10.234 -2.549 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.294 11.842 -3.170 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.597 13.302 0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.682 13.572 -1.719 1.00 0.00 H new ATOM 478 N ILE A 34 3.848 6.865 2.141 1.00 0.00 N ATOM 479 CA ILE A 34 4.817 6.810 3.229 1.00 0.00 C ATOM 480 C ILE A 34 6.209 6.466 2.710 1.00 0.00 C ATOM 481 O ILE A 34 7.215 6.932 3.245 1.00 0.00 O ATOM 482 CB ILE A 34 4.409 5.775 4.294 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.625 4.355 3.767 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.957 5.979 4.702 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.339 3.280 4.791 1.00 0.00 C ATOM 0 H ILE A 34 2.960 6.406 2.343 1.00 0.00 H new ATOM 0 HA ILE A 34 4.836 7.800 3.684 1.00 0.00 H new ATOM 0 HB ILE A 34 5.037 5.915 5.174 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.985 4.197 2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.656 4.256 3.426 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.683 5.240 5.455 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.832 6.980 5.114 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.314 5.863 3.829 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.513 2.300 4.348 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.997 3.412 5.650 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.301 3.353 5.114 1.00 0.00 H new ATOM 497 N HIS A 35 6.259 5.650 1.662 1.00 0.00 N ATOM 498 CA HIS A 35 7.528 5.245 1.068 1.00 0.00 C ATOM 499 C HIS A 35 8.144 6.391 0.271 1.00 0.00 C ATOM 500 O HIS A 35 9.178 6.941 0.651 1.00 0.00 O ATOM 501 CB HIS A 35 7.327 4.029 0.163 1.00 0.00 C ATOM 502 CG HIS A 35 6.889 2.801 0.900 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.634 2.219 1.904 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.774 2.043 0.774 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.998 1.157 2.363 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.866 1.028 1.694 1.00 0.00 N ATOM 0 H HIS A 35 5.436 5.256 1.207 1.00 0.00 H new ATOM 0 HA HIS A 35 8.210 4.978 1.875 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.584 4.271 -0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.260 3.816 -0.359 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.536 2.557 2.240 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.963 2.206 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.344 0.505 3.151 1.00 0.00 H new ATOM 514 N THR A 36 7.502 6.746 -0.838 1.00 0.00 N ATOM 515 CA THR A 36 7.988 7.825 -1.690 1.00 0.00 C ATOM 516 C THR A 36 8.151 9.118 -0.900 1.00 0.00 C ATOM 517 O THR A 36 7.170 9.719 -0.465 1.00 0.00 O ATOM 518 CB THR A 36 7.036 8.076 -2.875 1.00 0.00 C ATOM 519 OG1 THR A 36 7.500 9.189 -3.648 1.00 0.00 O ATOM 520 CG2 THR A 36 5.622 8.347 -2.385 1.00 0.00 C ATOM 0 H THR A 36 6.645 6.302 -1.167 1.00 0.00 H new ATOM 0 HA THR A 36 8.959 7.513 -2.074 1.00 0.00 H new ATOM 0 HB THR A 36 7.022 7.182 -3.498 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.891 9.342 -4.400 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.968 8.521 -3.239 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.261 7.487 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.622 9.228 -1.743 1.00 0.00 H new ATOM 528 N GLY A 37 9.398 9.542 -0.719 1.00 0.00 N ATOM 529 CA GLY A 37 9.666 10.763 0.019 1.00 0.00 C ATOM 530 C GLY A 37 11.110 10.863 0.470 1.00 0.00 C ATOM 531 O GLY A 37 11.385 11.210 1.618 1.00 0.00 O ATOM 0 H GLY A 37 10.227 9.062 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.424 11.622 -0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.013 10.808 0.890 1.00 0.00 H new ATOM 535 N GLU A 38 12.034 10.555 -0.436 1.00 0.00 N ATOM 536 CA GLU A 38 13.457 10.610 -0.122 1.00 0.00 C ATOM 537 C GLU A 38 14.230 11.328 -1.225 1.00 0.00 C ATOM 538 O GLU A 38 14.627 10.719 -2.219 1.00 0.00 O ATOM 539 CB GLU A 38 14.014 9.197 0.069 1.00 0.00 C ATOM 540 CG GLU A 38 15.503 9.166 0.369 1.00 0.00 C ATOM 541 CD GLU A 38 16.126 7.812 0.091 1.00 0.00 C ATOM 542 OE1 GLU A 38 15.668 6.814 0.686 1.00 0.00 O ATOM 543 OE2 GLU A 38 17.072 7.750 -0.722 1.00 0.00 O ATOM 0 H GLU A 38 11.823 10.266 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 38 13.577 11.169 0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.477 8.711 0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.821 8.614 -0.832 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.007 9.924 -0.231 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.665 9.428 1.415 1.00 0.00 H new ATOM 550 N LYS A 39 14.438 12.627 -1.043 1.00 0.00 N ATOM 551 CA LYS A 39 15.163 13.431 -2.020 1.00 0.00 C ATOM 552 C LYS A 39 15.876 14.598 -1.344 1.00 0.00 C ATOM 553 O LYS A 39 15.374 15.196 -0.392 1.00 0.00 O ATOM 554 CB LYS A 39 14.204 13.957 -3.091 1.00 0.00 C ATOM 555 CG LYS A 39 12.993 14.676 -2.522 1.00 0.00 C ATOM 556 CD LYS A 39 11.968 14.980 -3.601 1.00 0.00 C ATOM 557 CE LYS A 39 11.137 13.752 -3.942 1.00 0.00 C ATOM 558 NZ LYS A 39 10.489 13.874 -5.277 1.00 0.00 N ATOM 0 H LYS A 39 14.114 13.146 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 39 15.912 12.795 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.745 14.638 -3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.865 13.123 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.535 14.062 -1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.310 15.605 -2.048 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.312 15.783 -3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.476 15.337 -4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.773 12.867 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.372 13.608 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.932 13.018 -5.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.862 14.704 -5.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.220 13.986 -6.009 1.00 0.00 H new ATOM 572 N PRO A 40 17.074 14.932 -1.846 1.00 0.00 N ATOM 573 CA PRO A 40 17.880 16.031 -1.306 1.00 0.00 C ATOM 574 C PRO A 40 17.268 17.396 -1.598 1.00 0.00 C ATOM 575 O PRO A 40 17.234 18.270 -0.732 1.00 0.00 O ATOM 576 CB PRO A 40 19.219 15.879 -2.032 1.00 0.00 C ATOM 577 CG PRO A 40 18.883 15.177 -3.303 1.00 0.00 C ATOM 578 CD PRO A 40 17.734 14.262 -2.979 1.00 0.00 C ATOM 0 HA PRO A 40 17.960 15.982 -0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.677 16.849 -2.225 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.929 15.304 -1.438 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.608 15.889 -4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.738 14.613 -3.675 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.059 14.148 -3.827 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.079 13.264 -2.710 1.00 0.00 H new ATOM 586 N SER A 41 16.784 17.573 -2.823 1.00 0.00 N ATOM 587 CA SER A 41 16.175 18.834 -3.230 1.00 0.00 C ATOM 588 C SER A 41 14.822 19.028 -2.552 1.00 0.00 C ATOM 589 O SER A 41 13.825 18.428 -2.949 1.00 0.00 O ATOM 590 CB SER A 41 16.007 18.877 -4.750 1.00 0.00 C ATOM 591 OG SER A 41 15.339 17.720 -5.222 1.00 0.00 O ATOM 0 H SER A 41 16.802 16.859 -3.551 1.00 0.00 H new ATOM 0 HA SER A 41 16.836 19.644 -2.922 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.443 19.766 -5.032 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.985 18.955 -5.225 1.00 0.00 H new ATOM 0 HG SER A 41 14.609 17.491 -4.610 1.00 0.00 H new ATOM 597 N GLY A 42 14.797 19.873 -1.525 1.00 0.00 N ATOM 598 CA GLY A 42 13.563 20.132 -0.808 1.00 0.00 C ATOM 599 C GLY A 42 13.702 21.256 0.199 1.00 0.00 C ATOM 600 O GLY A 42 14.806 21.691 0.527 1.00 0.00 O ATOM 0 H GLY A 42 15.610 20.382 -1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.778 20.383 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.248 19.224 -0.293 1.00 0.00 H new ATOM 604 N PRO A 43 12.562 21.747 0.706 1.00 0.00 N ATOM 605 CA PRO A 43 12.535 22.835 1.688 1.00 0.00 C ATOM 606 C PRO A 43 13.068 22.401 3.049 1.00 0.00 C ATOM 607 O PRO A 43 13.280 23.228 3.935 1.00 0.00 O ATOM 608 CB PRO A 43 11.049 23.190 1.784 1.00 0.00 C ATOM 609 CG PRO A 43 10.336 21.944 1.386 1.00 0.00 C ATOM 610 CD PRO A 43 11.210 21.276 0.360 1.00 0.00 C ATOM 0 HA PRO A 43 13.168 23.670 1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.779 23.495 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.796 24.019 1.123 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.177 21.294 2.246 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.353 22.172 0.973 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.136 20.190 0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.931 21.563 -0.654 1.00 0.00 H new ATOM 618 N SER A 44 13.284 21.099 3.207 1.00 0.00 N ATOM 619 CA SER A 44 13.789 20.555 4.462 1.00 0.00 C ATOM 620 C SER A 44 15.075 21.261 4.881 1.00 0.00 C ATOM 621 O SER A 44 16.176 20.790 4.595 1.00 0.00 O ATOM 622 CB SER A 44 14.040 19.052 4.327 1.00 0.00 C ATOM 623 OG SER A 44 12.840 18.360 4.025 1.00 0.00 O ATOM 0 H SER A 44 13.117 20.401 2.482 1.00 0.00 H new ATOM 0 HA SER A 44 13.035 20.722 5.231 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.775 18.872 3.542 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.463 18.666 5.254 1.00 0.00 H new ATOM 0 HG SER A 44 13.027 17.402 3.942 1.00 0.00 H new ATOM 629 N SER A 45 14.927 22.393 5.561 1.00 0.00 N ATOM 630 CA SER A 45 16.076 23.167 6.017 1.00 0.00 C ATOM 631 C SER A 45 16.470 22.770 7.436 1.00 0.00 C ATOM 632 O SER A 45 17.576 22.288 7.674 1.00 0.00 O ATOM 633 CB SER A 45 15.763 24.664 5.962 1.00 0.00 C ATOM 634 OG SER A 45 15.812 25.147 4.630 1.00 0.00 O ATOM 0 H SER A 45 14.023 22.795 5.809 1.00 0.00 H new ATOM 0 HA SER A 45 16.914 22.953 5.353 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.774 24.848 6.383 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.478 25.211 6.577 1.00 0.00 H new ATOM 0 HG SER A 45 15.086 24.745 4.109 1.00 0.00 H new ATOM 640 N GLY A 46 15.554 22.977 8.378 1.00 0.00 N ATOM 641 CA GLY A 46 15.823 22.636 9.762 1.00 0.00 C ATOM 642 C GLY A 46 16.391 23.802 10.547 1.00 0.00 C ATOM 643 O GLY A 46 16.396 24.921 10.037 1.00 0.00 O ATOM 0 H GLY A 46 14.631 23.375 8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.901 22.298 10.235 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.524 21.802 9.798 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.099 -0.075 1.824 1.00 0.00 ZN