USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 283 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 177:sc= 1.11 (180deg=1.1) USER MOD Single : A 1 GLY N :NH3+ -97:sc= 0.032 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00148 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 1.51 (180deg=1.45) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0959 X(o=-0.096,f=-0.0092) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0545 X(o=-0.055,f=-0.055) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.585 -9.810 13.952 1.00 0.00 N ATOM 2 CA GLY A 1 21.970 -9.586 12.624 1.00 0.00 C ATOM 3 C GLY A 1 20.688 -8.771 12.727 1.00 0.00 C ATOM 4 O GLY A 1 20.010 -8.793 13.758 1.00 0.00 O ATOM 0 H1 GLY A 1 23.331 -9.104 14.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.858 -9.720 14.691 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.998 -10.764 13.987 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.679 -9.069 11.977 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.754 -10.547 12.156 1.00 0.00 H new ATOM 10 N SER A 2 20.340 -8.046 11.660 1.00 0.00 N ATOM 11 CA SER A 2 19.147 -7.179 11.594 1.00 0.00 C ATOM 12 C SER A 2 17.828 -7.969 11.613 1.00 0.00 C ATOM 13 O SER A 2 17.740 -9.075 11.073 1.00 0.00 O ATOM 14 CB SER A 2 19.194 -6.298 10.338 1.00 0.00 C ATOM 15 OG SER A 2 20.396 -5.538 10.309 1.00 0.00 O ATOM 0 H SER A 2 20.886 -8.041 10.799 1.00 0.00 H new ATOM 0 HA SER A 2 19.169 -6.559 12.490 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.129 -6.922 9.446 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.333 -5.629 10.323 1.00 0.00 H new ATOM 0 HG SER A 2 20.412 -4.983 9.502 1.00 0.00 H new ATOM 21 N SER A 3 16.780 -7.383 12.201 1.00 0.00 N ATOM 22 CA SER A 3 15.433 -7.979 12.316 1.00 0.00 C ATOM 23 C SER A 3 14.572 -7.854 11.045 1.00 0.00 C ATOM 24 O SER A 3 13.543 -8.526 10.924 1.00 0.00 O ATOM 25 CB SER A 3 14.705 -7.355 13.513 1.00 0.00 C ATOM 26 OG SER A 3 14.644 -5.940 13.381 1.00 0.00 O ATOM 0 H SER A 3 16.840 -6.456 12.623 1.00 0.00 H new ATOM 0 HA SER A 3 15.579 -9.049 12.463 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.697 -7.763 13.585 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.221 -7.617 14.436 1.00 0.00 H new ATOM 0 HG SER A 3 14.175 -5.559 14.153 1.00 0.00 H new ATOM 32 N GLY A 4 14.984 -7.019 10.086 1.00 0.00 N ATOM 33 CA GLY A 4 14.301 -6.781 8.809 1.00 0.00 C ATOM 34 C GLY A 4 15.056 -5.796 7.906 1.00 0.00 C ATOM 35 O GLY A 4 16.204 -5.435 8.190 1.00 0.00 O ATOM 0 H GLY A 4 15.837 -6.468 10.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.180 -7.729 8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.300 -6.395 9.004 1.00 0.00 H new ATOM 39 N SER A 5 14.402 -5.351 6.829 1.00 0.00 N ATOM 40 CA SER A 5 14.953 -4.424 5.823 1.00 0.00 C ATOM 41 C SER A 5 13.965 -3.301 5.478 1.00 0.00 C ATOM 42 O SER A 5 12.749 -3.510 5.477 1.00 0.00 O ATOM 43 CB SER A 5 15.336 -5.178 4.540 1.00 0.00 C ATOM 44 OG SER A 5 16.287 -6.205 4.795 1.00 0.00 O ATOM 0 H SER A 5 13.444 -5.632 6.622 1.00 0.00 H new ATOM 0 HA SER A 5 15.844 -3.974 6.261 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.442 -5.613 4.093 1.00 0.00 H new ATOM 0 HB3 SER A 5 15.745 -4.476 3.814 1.00 0.00 H new ATOM 0 HG SER A 5 16.506 -6.664 3.957 1.00 0.00 H new ATOM 50 N SER A 6 14.490 -2.114 5.158 1.00 0.00 N ATOM 51 CA SER A 6 13.723 -0.901 4.820 1.00 0.00 C ATOM 52 C SER A 6 14.422 -0.059 3.739 1.00 0.00 C ATOM 53 O SER A 6 15.624 -0.200 3.496 1.00 0.00 O ATOM 54 CB SER A 6 13.499 -0.044 6.075 1.00 0.00 C ATOM 55 OG SER A 6 12.623 -0.702 6.980 1.00 0.00 O ATOM 0 H SER A 6 15.498 -1.961 5.125 1.00 0.00 H new ATOM 0 HA SER A 6 12.763 -1.228 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.454 0.153 6.563 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.080 0.922 5.792 1.00 0.00 H new ATOM 0 HG SER A 6 12.493 -0.143 7.774 1.00 0.00 H new ATOM 61 N GLY A 7 13.663 0.826 3.090 1.00 0.00 N ATOM 62 CA GLY A 7 14.119 1.693 1.995 1.00 0.00 C ATOM 63 C GLY A 7 13.019 2.660 1.546 1.00 0.00 C ATOM 64 O GLY A 7 12.303 3.218 2.382 1.00 0.00 O ATOM 0 H GLY A 7 12.679 0.966 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 7 14.992 2.259 2.318 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.432 1.079 1.150 1.00 0.00 H new ATOM 68 N LYS A 8 12.852 2.838 0.229 1.00 0.00 N ATOM 69 CA LYS A 8 11.725 3.583 -0.364 1.00 0.00 C ATOM 70 C LYS A 8 10.396 2.878 -0.056 1.00 0.00 C ATOM 71 O LYS A 8 10.297 1.654 -0.162 1.00 0.00 O ATOM 72 CB LYS A 8 11.993 3.769 -1.875 1.00 0.00 C ATOM 73 CG LYS A 8 11.060 4.762 -2.592 1.00 0.00 C ATOM 74 CD LYS A 8 9.758 4.141 -3.122 1.00 0.00 C ATOM 75 CE LYS A 8 8.875 5.235 -3.734 1.00 0.00 C ATOM 76 NZ LYS A 8 7.455 4.809 -3.802 1.00 0.00 N ATOM 0 H LYS A 8 13.500 2.466 -0.465 1.00 0.00 H new ATOM 0 HA LYS A 8 11.641 4.576 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.022 4.104 -2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.909 2.799 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.809 5.568 -1.903 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.600 5.211 -3.426 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.984 3.382 -3.871 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.226 3.642 -2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.955 6.145 -3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.233 5.476 -4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.901 5.527 -4.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.389 3.900 -4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.078 4.701 -2.839 1.00 0.00 H new ATOM 90 N ILE A 9 9.381 3.658 0.321 1.00 0.00 N ATOM 91 CA ILE A 9 8.060 3.194 0.770 1.00 0.00 C ATOM 92 C ILE A 9 6.915 3.712 -0.114 1.00 0.00 C ATOM 93 O ILE A 9 7.095 4.569 -0.982 1.00 0.00 O ATOM 94 CB ILE A 9 7.854 3.507 2.277 1.00 0.00 C ATOM 95 CG1 ILE A 9 8.212 4.945 2.717 1.00 0.00 C ATOM 96 CG2 ILE A 9 8.676 2.519 3.123 1.00 0.00 C ATOM 97 CD1 ILE A 9 7.338 6.042 2.099 1.00 0.00 C ATOM 0 H ILE A 9 9.457 4.675 0.323 1.00 0.00 H new ATOM 0 HA ILE A 9 8.034 2.110 0.656 1.00 0.00 H new ATOM 0 HB ILE A 9 6.781 3.404 2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.136 5.007 3.803 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.253 5.141 2.459 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.532 2.738 4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.347 1.501 2.915 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.732 2.617 2.873 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.663 7.016 2.466 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.431 6.013 1.013 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.297 5.878 2.378 1.00 0.00 H new ATOM 109 N PHE A 10 5.727 3.155 0.096 1.00 0.00 N ATOM 110 CA PHE A 10 4.488 3.438 -0.632 1.00 0.00 C ATOM 111 C PHE A 10 3.366 3.770 0.363 1.00 0.00 C ATOM 112 O PHE A 10 3.089 2.965 1.251 1.00 0.00 O ATOM 113 CB PHE A 10 4.147 2.207 -1.488 1.00 0.00 C ATOM 114 CG PHE A 10 5.070 2.006 -2.674 1.00 0.00 C ATOM 115 CD1 PHE A 10 6.264 1.272 -2.533 1.00 0.00 C ATOM 116 CD2 PHE A 10 4.735 2.559 -3.924 1.00 0.00 C ATOM 117 CE1 PHE A 10 7.113 1.085 -3.639 1.00 0.00 C ATOM 118 CE2 PHE A 10 5.579 2.369 -5.031 1.00 0.00 C ATOM 119 CZ PHE A 10 6.766 1.627 -4.889 1.00 0.00 C ATOM 0 H PHE A 10 5.592 2.451 0.822 1.00 0.00 H new ATOM 0 HA PHE A 10 4.606 4.302 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.183 1.318 -0.858 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.123 2.301 -1.849 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.528 0.852 -1.574 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.826 3.132 -4.033 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.030 0.526 -3.528 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.317 2.792 -5.990 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.411 1.474 -5.741 1.00 0.00 H new ATOM 129 N THR A 11 2.727 4.937 0.230 1.00 0.00 N ATOM 130 CA THR A 11 1.764 5.474 1.217 1.00 0.00 C ATOM 131 C THR A 11 0.325 5.465 0.695 1.00 0.00 C ATOM 132 O THR A 11 0.059 5.921 -0.420 1.00 0.00 O ATOM 133 CB THR A 11 2.123 6.911 1.639 1.00 0.00 C ATOM 134 OG1 THR A 11 3.512 7.055 1.852 1.00 0.00 O ATOM 135 CG2 THR A 11 1.414 7.309 2.938 1.00 0.00 C ATOM 0 H THR A 11 2.861 5.549 -0.575 1.00 0.00 H new ATOM 0 HA THR A 11 1.830 4.811 2.080 1.00 0.00 H new ATOM 0 HB THR A 11 1.799 7.555 0.822 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.708 7.978 2.117 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.691 8.329 3.206 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.335 7.251 2.796 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.712 6.631 3.738 1.00 0.00 H new ATOM 143 N CYS A 12 -0.612 5.011 1.529 1.00 0.00 N ATOM 144 CA CYS A 12 -2.049 5.064 1.289 1.00 0.00 C ATOM 145 C CYS A 12 -2.576 6.506 1.345 1.00 0.00 C ATOM 146 O CYS A 12 -2.424 7.204 2.349 1.00 0.00 O ATOM 147 CB CYS A 12 -2.711 4.145 2.321 1.00 0.00 C ATOM 148 SG CYS A 12 -4.502 4.076 2.043 1.00 0.00 S ATOM 0 H CYS A 12 -0.378 4.580 2.424 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.291 4.717 0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.286 3.144 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.506 4.510 3.328 1.00 0.00 H new ATOM 153 N GLU A 13 -3.233 6.952 0.275 1.00 0.00 N ATOM 154 CA GLU A 13 -3.841 8.288 0.207 1.00 0.00 C ATOM 155 C GLU A 13 -5.137 8.415 1.035 1.00 0.00 C ATOM 156 O GLU A 13 -5.662 9.519 1.199 1.00 0.00 O ATOM 157 CB GLU A 13 -4.052 8.696 -1.263 1.00 0.00 C ATOM 158 CG GLU A 13 -5.104 7.861 -2.007 1.00 0.00 C ATOM 159 CD GLU A 13 -5.230 8.329 -3.470 1.00 0.00 C ATOM 160 OE1 GLU A 13 -5.985 9.294 -3.743 1.00 0.00 O ATOM 161 OE2 GLU A 13 -4.565 7.744 -4.360 1.00 0.00 O ATOM 0 H GLU A 13 -3.361 6.399 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.142 8.986 0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.347 9.745 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.101 8.615 -1.790 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.827 6.807 -1.979 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.068 7.950 -1.506 1.00 0.00 H new ATOM 168 N TYR A 14 -5.648 7.296 1.567 1.00 0.00 N ATOM 169 CA TYR A 14 -6.933 7.212 2.268 1.00 0.00 C ATOM 170 C TYR A 14 -6.793 7.100 3.799 1.00 0.00 C ATOM 171 O TYR A 14 -7.630 7.650 4.520 1.00 0.00 O ATOM 172 CB TYR A 14 -7.711 6.012 1.719 1.00 0.00 C ATOM 173 CG TYR A 14 -8.013 6.044 0.230 1.00 0.00 C ATOM 174 CD1 TYR A 14 -9.127 6.765 -0.240 1.00 0.00 C ATOM 175 CD2 TYR A 14 -7.202 5.333 -0.680 1.00 0.00 C ATOM 176 CE1 TYR A 14 -9.439 6.775 -1.613 1.00 0.00 C ATOM 177 CE2 TYR A 14 -7.510 5.343 -2.054 1.00 0.00 C ATOM 178 CZ TYR A 14 -8.630 6.061 -2.525 1.00 0.00 C ATOM 179 OH TYR A 14 -8.923 6.059 -3.855 1.00 0.00 O ATOM 0 H TYR A 14 -5.163 6.400 1.519 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.469 8.143 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.145 5.106 1.936 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.654 5.936 2.260 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.745 7.313 0.456 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.345 4.781 -0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.296 7.328 -1.969 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.887 4.800 -2.749 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.261 5.518 -4.335 1.00 0.00 H new ATOM 189 N CYS A 15 -5.751 6.414 4.296 1.00 0.00 N ATOM 190 CA CYS A 15 -5.481 6.230 5.736 1.00 0.00 C ATOM 191 C CYS A 15 -4.017 6.492 6.173 1.00 0.00 C ATOM 192 O CYS A 15 -3.691 6.381 7.358 1.00 0.00 O ATOM 193 CB CYS A 15 -6.011 4.866 6.203 1.00 0.00 C ATOM 194 SG CYS A 15 -5.066 3.487 5.505 1.00 0.00 S ATOM 0 H CYS A 15 -5.058 5.962 3.699 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.032 7.017 6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.972 4.817 7.291 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.058 4.768 5.917 1.00 0.00 H new ATOM 199 N ASN A 16 -3.142 6.895 5.241 1.00 0.00 N ATOM 200 CA ASN A 16 -1.723 7.231 5.469 1.00 0.00 C ATOM 201 C ASN A 16 -0.849 6.078 6.020 1.00 0.00 C ATOM 202 O ASN A 16 0.230 6.318 6.571 1.00 0.00 O ATOM 203 CB ASN A 16 -1.592 8.570 6.227 1.00 0.00 C ATOM 204 CG ASN A 16 -2.215 9.734 5.474 1.00 0.00 C ATOM 205 OD1 ASN A 16 -1.589 10.367 4.635 1.00 0.00 O ATOM 206 ND2 ASN A 16 -3.463 10.056 5.737 1.00 0.00 N ATOM 0 H ASN A 16 -3.413 7.001 4.263 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.279 7.381 4.485 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.068 8.478 7.203 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.537 8.780 6.405 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.905 10.831 5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.989 9.531 6.436 1.00 0.00 H new ATOM 213 N LYS A 17 -1.273 4.819 5.832 1.00 0.00 N ATOM 214 CA LYS A 17 -0.463 3.619 6.097 1.00 0.00 C ATOM 215 C LYS A 17 0.635 3.478 5.041 1.00 0.00 C ATOM 216 O LYS A 17 0.397 3.742 3.863 1.00 0.00 O ATOM 217 CB LYS A 17 -1.375 2.379 6.154 1.00 0.00 C ATOM 218 CG LYS A 17 -0.612 1.114 6.579 1.00 0.00 C ATOM 219 CD LYS A 17 -1.566 -0.051 6.876 1.00 0.00 C ATOM 220 CE LYS A 17 -0.752 -1.313 7.186 1.00 0.00 C ATOM 221 NZ LYS A 17 -1.626 -2.458 7.554 1.00 0.00 N ATOM 0 H LYS A 17 -2.207 4.602 5.485 1.00 0.00 H new ATOM 0 HA LYS A 17 0.030 3.714 7.064 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.190 2.562 6.854 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.826 2.217 5.175 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.081 0.824 5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.014 1.330 7.465 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.208 0.197 7.721 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.219 -0.227 6.021 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.150 -1.580 6.317 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.060 -1.107 8.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.039 -3.292 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.182 -2.213 8.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.270 -2.671 6.765 1.00 0.00 H new ATOM 235 N VAL A 18 1.824 3.049 5.456 1.00 0.00 N ATOM 236 CA VAL A 18 3.003 2.857 4.592 1.00 0.00 C ATOM 237 C VAL A 18 3.387 1.384 4.432 1.00 0.00 C ATOM 238 O VAL A 18 3.311 0.598 5.379 1.00 0.00 O ATOM 239 CB VAL A 18 4.219 3.687 5.049 1.00 0.00 C ATOM 240 CG1 VAL A 18 4.163 5.102 4.478 1.00 0.00 C ATOM 241 CG2 VAL A 18 4.352 3.802 6.570 1.00 0.00 C ATOM 0 H VAL A 18 2.007 2.816 6.432 1.00 0.00 H new ATOM 0 HA VAL A 18 2.701 3.227 3.612 1.00 0.00 H new ATOM 0 HB VAL A 18 5.085 3.144 4.670 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.033 5.666 4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.162 5.055 3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.254 5.597 4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.230 4.400 6.814 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.462 4.281 6.978 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.459 2.807 7.002 1.00 0.00 H new ATOM 251 N PHE A 19 3.833 1.032 3.225 1.00 0.00 N ATOM 252 CA PHE A 19 4.241 -0.312 2.806 1.00 0.00 C ATOM 253 C PHE A 19 5.610 -0.296 2.113 1.00 0.00 C ATOM 254 O PHE A 19 6.043 0.732 1.588 1.00 0.00 O ATOM 255 CB PHE A 19 3.198 -0.918 1.855 1.00 0.00 C ATOM 256 CG PHE A 19 1.769 -0.950 2.372 1.00 0.00 C ATOM 257 CD1 PHE A 19 0.964 0.207 2.338 1.00 0.00 C ATOM 258 CD2 PHE A 19 1.246 -2.142 2.904 1.00 0.00 C ATOM 259 CE1 PHE A 19 -0.335 0.185 2.877 1.00 0.00 C ATOM 260 CE2 PHE A 19 -0.061 -2.174 3.423 1.00 0.00 C ATOM 261 CZ PHE A 19 -0.844 -1.007 3.419 1.00 0.00 C ATOM 0 H PHE A 19 3.925 1.714 2.472 1.00 0.00 H new ATOM 0 HA PHE A 19 4.316 -0.923 3.706 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.214 -0.354 0.922 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.501 -1.938 1.617 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.347 1.115 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.851 -3.037 2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.939 1.081 2.874 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.462 -3.093 3.824 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.841 -1.027 3.834 1.00 0.00 H new ATOM 271 N LYS A 20 6.276 -1.454 2.071 1.00 0.00 N ATOM 272 CA LYS A 20 7.630 -1.623 1.509 1.00 0.00 C ATOM 273 C LYS A 20 7.653 -1.840 -0.010 1.00 0.00 C ATOM 274 O LYS A 20 8.672 -1.584 -0.650 1.00 0.00 O ATOM 275 CB LYS A 20 8.328 -2.785 2.235 1.00 0.00 C ATOM 276 CG LYS A 20 8.428 -2.536 3.750 1.00 0.00 C ATOM 277 CD LYS A 20 9.166 -3.688 4.450 1.00 0.00 C ATOM 278 CE LYS A 20 9.246 -3.489 5.971 1.00 0.00 C ATOM 279 NZ LYS A 20 10.246 -2.460 6.356 1.00 0.00 N ATOM 0 H LYS A 20 5.884 -2.323 2.434 1.00 0.00 H new ATOM 0 HA LYS A 20 8.166 -0.688 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.778 -3.709 2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.328 -2.923 1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.952 -1.598 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.428 -2.430 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.656 -4.627 4.235 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.174 -3.772 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.266 -3.198 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.502 -4.436 6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.227 -2.326 7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.195 -2.772 6.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.018 -1.561 5.886 1.00 0.00 H new ATOM 293 N PHE A 21 6.537 -2.297 -0.583 1.00 0.00 N ATOM 294 CA PHE A 21 6.388 -2.649 -1.998 1.00 0.00 C ATOM 295 C PHE A 21 5.063 -2.132 -2.575 1.00 0.00 C ATOM 296 O PHE A 21 4.038 -2.116 -1.885 1.00 0.00 O ATOM 297 CB PHE A 21 6.473 -4.175 -2.152 1.00 0.00 C ATOM 298 CG PHE A 21 7.734 -4.805 -1.584 1.00 0.00 C ATOM 299 CD1 PHE A 21 8.957 -4.683 -2.271 1.00 0.00 C ATOM 300 CD2 PHE A 21 7.689 -5.497 -0.357 1.00 0.00 C ATOM 301 CE1 PHE A 21 10.129 -5.244 -1.732 1.00 0.00 C ATOM 302 CE2 PHE A 21 8.861 -6.057 0.181 1.00 0.00 C ATOM 303 CZ PHE A 21 10.082 -5.930 -0.505 1.00 0.00 C ATOM 0 H PHE A 21 5.677 -2.438 -0.053 1.00 0.00 H new ATOM 0 HA PHE A 21 7.194 -2.174 -2.557 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.608 -4.624 -1.664 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.405 -4.423 -3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.995 -4.158 -3.214 1.00 0.00 H new ATOM 0 HD2 PHE A 21 6.752 -5.597 0.171 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.066 -5.148 -2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.824 -6.585 1.122 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.982 -6.359 -0.090 1.00 0.00 H new ATOM 313 N LYS A 22 5.065 -1.765 -3.863 1.00 0.00 N ATOM 314 CA LYS A 22 3.914 -1.160 -4.557 1.00 0.00 C ATOM 315 C LYS A 22 2.670 -2.052 -4.532 1.00 0.00 C ATOM 316 O LYS A 22 1.587 -1.594 -4.173 1.00 0.00 O ATOM 317 CB LYS A 22 4.323 -0.825 -6.002 1.00 0.00 C ATOM 318 CG LYS A 22 3.249 0.024 -6.691 1.00 0.00 C ATOM 319 CD LYS A 22 3.652 0.377 -8.129 1.00 0.00 C ATOM 320 CE LYS A 22 2.558 1.225 -8.791 1.00 0.00 C ATOM 321 NZ LYS A 22 2.919 1.591 -10.186 1.00 0.00 N ATOM 0 H LYS A 22 5.880 -1.881 -4.465 1.00 0.00 H new ATOM 0 HA LYS A 22 3.639 -0.249 -4.026 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.271 -0.288 -6.001 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.479 -1.746 -6.563 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.304 -0.519 -6.699 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.086 0.939 -6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.595 0.924 -8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.814 -0.535 -8.704 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.618 0.673 -8.791 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.395 2.131 -8.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.157 2.164 -10.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.803 2.139 -10.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.050 0.726 -10.749 1.00 0.00 H new ATOM 335 N HIS A 23 2.827 -3.336 -4.851 1.00 0.00 N ATOM 336 CA HIS A 23 1.726 -4.307 -4.885 1.00 0.00 C ATOM 337 C HIS A 23 1.053 -4.502 -3.514 1.00 0.00 C ATOM 338 O HIS A 23 -0.130 -4.839 -3.448 1.00 0.00 O ATOM 339 CB HIS A 23 2.243 -5.639 -5.454 1.00 0.00 C ATOM 340 CG HIS A 23 3.349 -6.286 -4.649 1.00 0.00 C ATOM 341 ND1 HIS A 23 4.693 -6.286 -4.957 1.00 0.00 N ATOM 342 CD2 HIS A 23 3.204 -7.009 -3.493 1.00 0.00 C ATOM 343 CE1 HIS A 23 5.341 -6.985 -4.010 1.00 0.00 C ATOM 344 NE2 HIS A 23 4.474 -7.440 -3.087 1.00 0.00 N ATOM 0 H HIS A 23 3.731 -3.739 -5.096 1.00 0.00 H new ATOM 0 HA HIS A 23 0.948 -3.910 -5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.408 -6.336 -5.524 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.603 -5.469 -6.469 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.273 -7.211 -2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 23 6.407 -7.157 -3.992 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.697 -7.989 -2.257 1.00 0.00 H new ATOM 352 N SER A 24 1.780 -4.240 -2.422 1.00 0.00 N ATOM 353 CA SER A 24 1.258 -4.338 -1.051 1.00 0.00 C ATOM 354 C SER A 24 0.259 -3.212 -0.768 1.00 0.00 C ATOM 355 O SER A 24 -0.844 -3.460 -0.275 1.00 0.00 O ATOM 356 CB SER A 24 2.412 -4.285 -0.043 1.00 0.00 C ATOM 357 OG SER A 24 2.056 -4.931 1.165 1.00 0.00 O ATOM 0 H SER A 24 2.757 -3.951 -2.464 1.00 0.00 H new ATOM 0 HA SER A 24 0.739 -5.291 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.295 -4.762 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.677 -3.247 0.159 1.00 0.00 H new ATOM 0 HG SER A 24 2.807 -4.887 1.793 1.00 0.00 H new ATOM 363 N LEU A 25 0.599 -1.984 -1.185 1.00 0.00 N ATOM 364 CA LEU A 25 -0.307 -0.842 -1.147 1.00 0.00 C ATOM 365 C LEU A 25 -1.500 -1.037 -2.094 1.00 0.00 C ATOM 366 O LEU A 25 -2.639 -0.888 -1.667 1.00 0.00 O ATOM 367 CB LEU A 25 0.472 0.446 -1.475 1.00 0.00 C ATOM 368 CG LEU A 25 -0.440 1.678 -1.630 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.210 1.988 -0.348 1.00 0.00 C ATOM 370 CD2 LEU A 25 0.384 2.902 -2.007 1.00 0.00 C ATOM 0 H LEU A 25 1.521 -1.760 -1.560 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.718 -0.755 -0.141 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.199 0.636 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.035 0.299 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.155 1.442 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.839 2.864 -0.504 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.835 1.135 -0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.506 2.187 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.274 3.765 -2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.119 3.100 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.897 2.719 -2.951 1.00 0.00 H new ATOM 382 N GLN A 26 -1.264 -1.388 -3.361 1.00 0.00 N ATOM 383 CA GLN A 26 -2.317 -1.476 -4.391 1.00 0.00 C ATOM 384 C GLN A 26 -3.425 -2.476 -4.019 1.00 0.00 C ATOM 385 O GLN A 26 -4.602 -2.239 -4.291 1.00 0.00 O ATOM 386 CB GLN A 26 -1.698 -1.855 -5.747 1.00 0.00 C ATOM 387 CG GLN A 26 -0.839 -0.747 -6.385 1.00 0.00 C ATOM 388 CD GLN A 26 -1.627 0.518 -6.723 1.00 0.00 C ATOM 389 OE1 GLN A 26 -1.472 1.560 -6.104 1.00 0.00 O ATOM 390 NE2 GLN A 26 -2.494 0.483 -7.714 1.00 0.00 N ATOM 0 H GLN A 26 -0.334 -1.621 -3.709 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.782 -0.493 -4.459 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.083 -2.745 -5.616 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.499 -2.120 -6.437 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.028 -0.489 -5.703 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.380 -1.133 -7.295 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.634 -0.380 -8.239 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.026 1.319 -7.956 1.00 0.00 H new ATOM 399 N ALA A 27 -3.061 -3.562 -3.335 1.00 0.00 N ATOM 400 CA ALA A 27 -3.995 -4.538 -2.776 1.00 0.00 C ATOM 401 C ALA A 27 -4.739 -4.033 -1.528 1.00 0.00 C ATOM 402 O ALA A 27 -5.911 -4.363 -1.335 1.00 0.00 O ATOM 403 CB ALA A 27 -3.184 -5.780 -2.427 1.00 0.00 C ATOM 0 H ALA A 27 -2.085 -3.792 -3.150 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.769 -4.742 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.843 -6.538 -2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.711 -6.171 -3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.416 -5.520 -1.698 1.00 0.00 H new ATOM 409 N HIS A 28 -4.087 -3.214 -0.696 1.00 0.00 N ATOM 410 CA HIS A 28 -4.706 -2.547 0.450 1.00 0.00 C ATOM 411 C HIS A 28 -5.772 -1.522 0.016 1.00 0.00 C ATOM 412 O HIS A 28 -6.779 -1.363 0.703 1.00 0.00 O ATOM 413 CB HIS A 28 -3.595 -1.921 1.311 1.00 0.00 C ATOM 414 CG HIS A 28 -4.097 -0.936 2.333 1.00 0.00 C ATOM 415 ND1 HIS A 28 -4.621 -1.237 3.568 1.00 0.00 N ATOM 416 CD2 HIS A 28 -4.124 0.426 2.202 1.00 0.00 C ATOM 417 CE1 HIS A 28 -4.954 -0.089 4.176 1.00 0.00 C ATOM 418 NE2 HIS A 28 -4.690 0.970 3.374 1.00 0.00 N ATOM 0 H HIS A 28 -3.097 -2.993 -0.804 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.245 -3.280 1.051 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.054 -2.717 1.823 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.881 -1.419 0.657 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.737 -2.173 3.956 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.773 0.987 1.349 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.375 -0.019 5.168 1.00 0.00 H new ATOM 426 N LEU A 29 -5.624 -0.879 -1.152 1.00 0.00 N ATOM 427 CA LEU A 29 -6.616 0.078 -1.679 1.00 0.00 C ATOM 428 C LEU A 29 -8.015 -0.523 -1.851 1.00 0.00 C ATOM 429 O LEU A 29 -9.004 0.198 -1.752 1.00 0.00 O ATOM 430 CB LEU A 29 -6.168 0.652 -3.033 1.00 0.00 C ATOM 431 CG LEU A 29 -4.780 1.300 -3.039 1.00 0.00 C ATOM 432 CD1 LEU A 29 -4.519 1.927 -4.402 1.00 0.00 C ATOM 433 CD2 LEU A 29 -4.630 2.378 -1.961 1.00 0.00 C ATOM 0 H LEU A 29 -4.815 -1.006 -1.760 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.676 0.866 -0.928 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.180 -0.150 -3.771 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.899 1.394 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.056 0.513 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.531 2.388 -4.407 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.563 1.156 -5.172 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.275 2.686 -4.604 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.628 2.804 -2.010 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.367 3.164 -2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.788 1.934 -0.978 1.00 0.00 H new ATOM 445 N ARG A 30 -8.121 -1.840 -2.055 1.00 0.00 N ATOM 446 CA ARG A 30 -9.395 -2.552 -2.270 1.00 0.00 C ATOM 447 C ARG A 30 -10.373 -2.474 -1.084 1.00 0.00 C ATOM 448 O ARG A 30 -11.554 -2.781 -1.251 1.00 0.00 O ATOM 449 CB ARG A 30 -9.112 -4.017 -2.626 1.00 0.00 C ATOM 450 CG ARG A 30 -8.159 -4.214 -3.823 1.00 0.00 C ATOM 451 CD ARG A 30 -7.907 -5.701 -4.103 1.00 0.00 C ATOM 452 NE ARG A 30 -7.208 -6.351 -2.977 1.00 0.00 N ATOM 453 CZ ARG A 30 -6.964 -7.638 -2.822 1.00 0.00 C ATOM 454 NH1 ARG A 30 -7.287 -8.520 -3.726 1.00 0.00 N ATOM 455 NH2 ARG A 30 -6.384 -8.066 -1.738 1.00 0.00 N ATOM 0 H ARG A 30 -7.310 -2.458 -2.077 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.893 -2.043 -3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.686 -4.514 -1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.057 -4.513 -2.846 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.584 -3.743 -4.709 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.211 -3.715 -3.621 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.857 -6.205 -4.283 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.313 -5.806 -5.011 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.876 -5.735 -2.235 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.744 -8.223 -4.588 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.082 -9.507 -3.571 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.118 -7.406 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.196 -9.061 -1.619 1.00 0.00 H new ATOM 469 N ILE A 31 -9.914 -2.049 0.101 1.00 0.00 N ATOM 470 CA ILE A 31 -10.779 -1.750 1.262 1.00 0.00 C ATOM 471 C ILE A 31 -11.383 -0.333 1.200 1.00 0.00 C ATOM 472 O ILE A 31 -12.438 -0.072 1.781 1.00 0.00 O ATOM 473 CB ILE A 31 -10.046 -2.008 2.604 1.00 0.00 C ATOM 474 CG1 ILE A 31 -9.169 -0.821 3.073 1.00 0.00 C ATOM 475 CG2 ILE A 31 -9.274 -3.345 2.562 1.00 0.00 C ATOM 476 CD1 ILE A 31 -8.394 -1.074 4.371 1.00 0.00 C ATOM 0 H ILE A 31 -8.922 -1.900 0.288 1.00 0.00 H new ATOM 0 HA ILE A 31 -11.618 -2.444 1.212 1.00 0.00 H new ATOM 0 HB ILE A 31 -10.817 -2.095 3.370 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.459 -0.577 2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.806 0.053 3.210 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.768 -3.503 3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -9.972 -4.163 2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.536 -3.314 1.760 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -7.808 -0.190 4.623 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -9.095 -1.287 5.178 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -7.727 -1.925 4.236 1.00 0.00 H new ATOM 488 N HIS A 32 -10.710 0.579 0.492 1.00 0.00 N ATOM 489 CA HIS A 32 -11.039 1.996 0.329 1.00 0.00 C ATOM 490 C HIS A 32 -11.819 2.301 -0.966 1.00 0.00 C ATOM 491 O HIS A 32 -12.608 3.249 -0.997 1.00 0.00 O ATOM 492 CB HIS A 32 -9.715 2.776 0.333 1.00 0.00 C ATOM 493 CG HIS A 32 -8.944 2.724 1.630 1.00 0.00 C ATOM 494 ND1 HIS A 32 -9.362 3.191 2.856 1.00 0.00 N ATOM 495 CD2 HIS A 32 -7.649 2.311 1.780 1.00 0.00 C ATOM 496 CE1 HIS A 32 -8.344 3.079 3.724 1.00 0.00 C ATOM 497 NE2 HIS A 32 -7.253 2.559 3.112 1.00 0.00 N ATOM 0 H HIS A 32 -9.863 0.328 -0.017 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.694 2.292 1.148 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.081 2.388 -0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.925 3.819 0.095 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.289 3.560 3.069 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.034 1.870 1.010 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.389 3.364 4.765 1.00 0.00 H new ATOM 505 N THR A 33 -11.608 1.517 -2.030 1.00 0.00 N ATOM 506 CA THR A 33 -12.199 1.712 -3.370 1.00 0.00 C ATOM 507 C THR A 33 -12.778 0.417 -3.960 1.00 0.00 C ATOM 508 O THR A 33 -12.520 -0.679 -3.458 1.00 0.00 O ATOM 509 CB THR A 33 -11.167 2.361 -4.314 1.00 0.00 C ATOM 510 OG1 THR A 33 -11.836 2.931 -5.419 1.00 0.00 O ATOM 511 CG2 THR A 33 -10.110 1.390 -4.850 1.00 0.00 C ATOM 0 H THR A 33 -11.000 0.699 -1.986 1.00 0.00 H new ATOM 0 HA THR A 33 -13.046 2.389 -3.261 1.00 0.00 H new ATOM 0 HB THR A 33 -10.646 3.109 -3.716 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.182 3.346 -6.019 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.423 1.925 -5.506 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.555 0.960 -4.016 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.599 0.593 -5.410 1.00 0.00 H new ATOM 519 N ASN A 34 -13.566 0.539 -5.032 1.00 0.00 N ATOM 520 CA ASN A 34 -14.250 -0.559 -5.727 1.00 0.00 C ATOM 521 C ASN A 34 -14.146 -0.438 -7.263 1.00 0.00 C ATOM 522 O ASN A 34 -13.842 0.629 -7.801 1.00 0.00 O ATOM 523 CB ASN A 34 -15.712 -0.628 -5.238 1.00 0.00 C ATOM 524 CG ASN A 34 -16.556 0.557 -5.692 1.00 0.00 C ATOM 525 OD1 ASN A 34 -16.582 1.610 -5.071 1.00 0.00 O ATOM 526 ND2 ASN A 34 -17.267 0.432 -6.792 1.00 0.00 N ATOM 0 H ASN A 34 -13.754 1.446 -5.459 1.00 0.00 H new ATOM 0 HA ASN A 34 -13.753 -1.497 -5.481 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -16.166 -1.549 -5.602 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -15.722 -0.676 -4.149 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -17.836 1.211 -7.123 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.249 -0.444 -7.314 1.00 0.00 H new ATOM 533 N GLU A 35 -14.423 -1.535 -7.973 1.00 0.00 N ATOM 534 CA GLU A 35 -14.358 -1.638 -9.440 1.00 0.00 C ATOM 535 C GLU A 35 -15.520 -2.488 -9.997 1.00 0.00 C ATOM 536 O GLU A 35 -15.981 -3.429 -9.339 1.00 0.00 O ATOM 537 CB GLU A 35 -12.983 -2.216 -9.831 1.00 0.00 C ATOM 538 CG GLU A 35 -12.719 -2.209 -11.342 1.00 0.00 C ATOM 539 CD GLU A 35 -11.275 -2.654 -11.652 1.00 0.00 C ATOM 540 OE1 GLU A 35 -11.019 -3.879 -11.753 1.00 0.00 O ATOM 541 OE2 GLU A 35 -10.385 -1.782 -11.807 1.00 0.00 O ATOM 0 H GLU A 35 -14.709 -2.408 -7.530 1.00 0.00 H new ATOM 0 HA GLU A 35 -14.468 -0.648 -9.882 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -12.202 -1.642 -9.332 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.911 -3.240 -9.463 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.424 -2.874 -11.841 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.889 -1.209 -11.740 1.00 0.00 H new ATOM 548 N LYS A 36 -15.995 -2.155 -11.206 1.00 0.00 N ATOM 549 CA LYS A 36 -17.076 -2.847 -11.935 1.00 0.00 C ATOM 550 C LYS A 36 -16.769 -2.929 -13.439 1.00 0.00 C ATOM 551 O LYS A 36 -16.470 -1.878 -14.052 1.00 0.00 O ATOM 552 CB LYS A 36 -18.413 -2.139 -11.643 1.00 0.00 C ATOM 553 CG LYS A 36 -19.617 -2.896 -12.232 1.00 0.00 C ATOM 554 CD LYS A 36 -20.959 -2.192 -11.966 1.00 0.00 C ATOM 555 CE LYS A 36 -21.334 -2.051 -10.481 1.00 0.00 C ATOM 556 NZ LYS A 36 -21.587 -3.365 -9.830 1.00 0.00 N ATOM 557 OXT LYS A 36 -16.805 -4.052 -13.991 1.00 0.00 O ATOM 0 H LYS A 36 -15.622 -1.362 -11.728 1.00 0.00 H new ATOM 0 HA LYS A 36 -17.152 -3.877 -11.588 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -18.541 -2.040 -10.565 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.385 -1.130 -12.055 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -19.478 -3.007 -13.307 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -19.650 -3.900 -11.809 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -20.926 -1.198 -12.413 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -21.749 -2.744 -12.474 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -20.530 -1.537 -9.954 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -22.224 -1.428 -10.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -21.836 -3.215 -8.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -22.372 -3.847 -10.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -20.731 -3.952 -9.889 1.00 0.00 H new TER 571 LYS A 36 HETATM 572 ZN ZN A 101 -5.389 2.735 3.499 1.00 0.00 ZN