USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 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 Single : A 1 GLY N :NH3+ -140:sc= 0.0549 (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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00244) 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= 0.258 X(o=0.26,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 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= -0.0217 X(o=-0.022,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.013 K(o=-0.013,f=-0.57) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0678 X(o=-0.068,f=-0.068) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.261 -7.020 6.886 1.00 0.00 N ATOM 2 CA GLY A 1 17.550 -5.834 6.359 1.00 0.00 C ATOM 3 C GLY A 1 18.071 -5.424 4.988 1.00 0.00 C ATOM 4 O GLY A 1 18.630 -6.247 4.259 1.00 0.00 O ATOM 0 H1 GLY A 1 17.582 -7.651 7.357 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.719 -7.527 6.102 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.983 -6.716 7.570 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.484 -6.049 6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.665 -5.003 7.055 1.00 0.00 H new ATOM 10 N SER A 2 17.892 -4.152 4.620 1.00 0.00 N ATOM 11 CA SER A 2 18.396 -3.580 3.354 1.00 0.00 C ATOM 12 C SER A 2 19.896 -3.251 3.419 1.00 0.00 C ATOM 13 O SER A 2 20.408 -2.860 4.473 1.00 0.00 O ATOM 14 CB SER A 2 17.608 -2.320 2.968 1.00 0.00 C ATOM 15 OG SER A 2 16.246 -2.631 2.707 1.00 0.00 O ATOM 0 H SER A 2 17.388 -3.477 5.195 1.00 0.00 H new ATOM 0 HA SER A 2 18.252 -4.344 2.590 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.670 -1.587 3.773 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.056 -1.863 2.086 1.00 0.00 H new ATOM 0 HG SER A 2 15.764 -1.813 2.465 1.00 0.00 H new ATOM 21 N SER A 3 20.586 -3.362 2.279 1.00 0.00 N ATOM 22 CA SER A 3 22.022 -3.065 2.120 1.00 0.00 C ATOM 23 C SER A 3 22.274 -2.218 0.867 1.00 0.00 C ATOM 24 O SER A 3 21.679 -2.462 -0.185 1.00 0.00 O ATOM 25 CB SER A 3 22.845 -4.359 2.036 1.00 0.00 C ATOM 26 OG SER A 3 22.733 -5.115 3.235 1.00 0.00 O ATOM 0 H SER A 3 20.150 -3.671 1.410 1.00 0.00 H new ATOM 0 HA SER A 3 22.336 -2.500 2.998 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.503 -4.957 1.192 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.892 -4.117 1.851 1.00 0.00 H new ATOM 0 HG SER A 3 23.264 -5.935 3.156 1.00 0.00 H new ATOM 32 N GLY A 4 23.146 -1.209 0.975 1.00 0.00 N ATOM 33 CA GLY A 4 23.509 -0.285 -0.115 1.00 0.00 C ATOM 34 C GLY A 4 22.437 0.747 -0.514 1.00 0.00 C ATOM 35 O GLY A 4 22.726 1.648 -1.305 1.00 0.00 O ATOM 0 H GLY A 4 23.635 -1.004 1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 24.411 0.253 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.761 -0.876 -0.996 1.00 0.00 H new ATOM 39 N SER A 5 21.220 0.643 0.034 1.00 0.00 N ATOM 40 CA SER A 5 20.072 1.539 -0.196 1.00 0.00 C ATOM 41 C SER A 5 19.240 1.713 1.082 1.00 0.00 C ATOM 42 O SER A 5 19.173 0.810 1.920 1.00 0.00 O ATOM 43 CB SER A 5 19.160 0.984 -1.304 1.00 0.00 C ATOM 44 OG SER A 5 19.798 1.008 -2.572 1.00 0.00 O ATOM 0 H SER A 5 20.994 -0.108 0.686 1.00 0.00 H new ATOM 0 HA SER A 5 20.475 2.505 -0.500 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.873 -0.039 -1.061 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.242 1.571 -1.347 1.00 0.00 H new ATOM 0 HG SER A 5 19.190 0.647 -3.251 1.00 0.00 H new ATOM 50 N SER A 6 18.561 2.856 1.214 1.00 0.00 N ATOM 51 CA SER A 6 17.791 3.260 2.411 1.00 0.00 C ATOM 52 C SER A 6 16.361 2.683 2.486 1.00 0.00 C ATOM 53 O SER A 6 15.526 3.181 3.247 1.00 0.00 O ATOM 54 CB SER A 6 17.766 4.794 2.522 1.00 0.00 C ATOM 55 OG SER A 6 19.082 5.329 2.465 1.00 0.00 O ATOM 0 H SER A 6 18.526 3.554 0.471 1.00 0.00 H new ATOM 0 HA SER A 6 18.314 2.826 3.263 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.164 5.211 1.714 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.290 5.087 3.458 1.00 0.00 H new ATOM 0 HG SER A 6 19.041 6.306 2.536 1.00 0.00 H new ATOM 61 N GLY A 7 16.053 1.647 1.697 1.00 0.00 N ATOM 62 CA GLY A 7 14.709 1.067 1.562 1.00 0.00 C ATOM 63 C GLY A 7 13.767 1.864 0.654 1.00 0.00 C ATOM 64 O GLY A 7 14.156 2.849 0.016 1.00 0.00 O ATOM 0 H GLY A 7 16.749 1.176 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 7 14.801 0.054 1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.259 0.987 2.552 1.00 0.00 H new ATOM 68 N LYS A 8 12.507 1.419 0.608 1.00 0.00 N ATOM 69 CA LYS A 8 11.392 2.047 -0.120 1.00 0.00 C ATOM 70 C LYS A 8 10.136 2.105 0.753 1.00 0.00 C ATOM 71 O LYS A 8 9.888 1.202 1.556 1.00 0.00 O ATOM 72 CB LYS A 8 11.088 1.264 -1.414 1.00 0.00 C ATOM 73 CG LYS A 8 12.148 1.382 -2.521 1.00 0.00 C ATOM 74 CD LYS A 8 12.210 2.794 -3.131 1.00 0.00 C ATOM 75 CE LYS A 8 13.255 2.910 -4.247 1.00 0.00 C ATOM 76 NZ LYS A 8 12.886 2.141 -5.466 1.00 0.00 N ATOM 0 H LYS A 8 12.220 0.572 1.099 1.00 0.00 H new ATOM 0 HA LYS A 8 11.687 3.064 -0.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.967 0.211 -1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.133 1.608 -1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.125 1.123 -2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.929 0.659 -3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.230 3.057 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.440 3.515 -2.346 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.383 3.960 -4.510 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.216 2.555 -3.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.619 2.269 -6.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.806 1.132 -5.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.974 2.484 -5.830 1.00 0.00 H new ATOM 90 N ILE A 9 9.339 3.155 0.552 1.00 0.00 N ATOM 91 CA ILE A 9 7.983 3.296 1.106 1.00 0.00 C ATOM 92 C ILE A 9 6.954 3.693 0.037 1.00 0.00 C ATOM 93 O ILE A 9 7.247 4.463 -0.882 1.00 0.00 O ATOM 94 CB ILE A 9 7.909 4.239 2.333 1.00 0.00 C ATOM 95 CG1 ILE A 9 8.348 5.689 2.026 1.00 0.00 C ATOM 96 CG2 ILE A 9 8.703 3.647 3.511 1.00 0.00 C ATOM 97 CD1 ILE A 9 7.924 6.692 3.108 1.00 0.00 C ATOM 0 H ILE A 9 9.622 3.954 -0.015 1.00 0.00 H new ATOM 0 HA ILE A 9 7.720 2.302 1.468 1.00 0.00 H new ATOM 0 HB ILE A 9 6.858 4.308 2.612 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.432 5.718 1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.924 5.995 1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.642 4.320 4.366 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.284 2.678 3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.746 3.523 3.221 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.263 7.690 2.832 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.838 6.690 3.200 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.370 6.409 4.062 1.00 0.00 H new ATOM 109 N PHE A 10 5.736 3.181 0.196 1.00 0.00 N ATOM 110 CA PHE A 10 4.539 3.496 -0.587 1.00 0.00 C ATOM 111 C PHE A 10 3.390 3.837 0.371 1.00 0.00 C ATOM 112 O PHE A 10 3.063 3.025 1.237 1.00 0.00 O ATOM 113 CB PHE A 10 4.185 2.284 -1.464 1.00 0.00 C ATOM 114 CG PHE A 10 5.089 2.099 -2.666 1.00 0.00 C ATOM 115 CD1 PHE A 10 6.320 1.428 -2.539 1.00 0.00 C ATOM 116 CD2 PHE A 10 4.691 2.601 -3.919 1.00 0.00 C ATOM 117 CE1 PHE A 10 7.142 1.242 -3.665 1.00 0.00 C ATOM 118 CE2 PHE A 10 5.507 2.410 -5.046 1.00 0.00 C ATOM 119 CZ PHE A 10 6.724 1.718 -4.923 1.00 0.00 C ATOM 0 H PHE A 10 5.544 2.490 0.922 1.00 0.00 H new ATOM 0 HA PHE A 10 4.717 4.355 -1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.225 1.383 -0.852 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.157 2.389 -1.810 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.634 1.055 -1.575 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.757 3.134 -4.014 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.091 0.736 -3.565 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.199 2.795 -6.007 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.340 1.551 -5.794 1.00 0.00 H new ATOM 129 N THR A 11 2.782 5.020 0.235 1.00 0.00 N ATOM 130 CA THR A 11 1.812 5.566 1.209 1.00 0.00 C ATOM 131 C THR A 11 0.381 5.582 0.669 1.00 0.00 C ATOM 132 O THR A 11 0.137 6.046 -0.448 1.00 0.00 O ATOM 133 CB THR A 11 2.191 6.994 1.647 1.00 0.00 C ATOM 134 OG1 THR A 11 3.579 7.107 1.888 1.00 0.00 O ATOM 135 CG2 THR A 11 1.462 7.395 2.933 1.00 0.00 C ATOM 0 H THR A 11 2.947 5.637 -0.560 1.00 0.00 H new ATOM 0 HA THR A 11 1.852 4.896 2.068 1.00 0.00 H new ATOM 0 HB THR A 11 1.898 7.653 0.830 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.790 8.024 2.162 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.751 8.407 3.215 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.385 7.358 2.767 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.730 6.705 3.733 1.00 0.00 H new ATOM 143 N CYS A 12 -0.574 5.141 1.491 1.00 0.00 N ATOM 144 CA CYS A 12 -2.005 5.227 1.233 1.00 0.00 C ATOM 145 C CYS A 12 -2.481 6.687 1.236 1.00 0.00 C ATOM 146 O CYS A 12 -2.222 7.448 2.171 1.00 0.00 O ATOM 147 CB CYS A 12 -2.698 4.363 2.292 1.00 0.00 C ATOM 148 SG CYS A 12 -4.486 4.301 1.996 1.00 0.00 S ATOM 0 H CYS A 12 -0.360 4.699 2.385 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.256 4.853 0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.286 3.354 2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.502 4.768 3.285 1.00 0.00 H new ATOM 153 N GLU A 13 -3.209 7.089 0.197 1.00 0.00 N ATOM 154 CA GLU A 13 -3.808 8.426 0.128 1.00 0.00 C ATOM 155 C GLU A 13 -5.112 8.543 0.947 1.00 0.00 C ATOM 156 O GLU A 13 -5.618 9.650 1.148 1.00 0.00 O ATOM 157 CB GLU A 13 -4.002 8.843 -1.340 1.00 0.00 C ATOM 158 CG GLU A 13 -5.046 8.015 -2.101 1.00 0.00 C ATOM 159 CD GLU A 13 -5.154 8.488 -3.564 1.00 0.00 C ATOM 160 OE1 GLU A 13 -5.898 9.462 -3.842 1.00 0.00 O ATOM 161 OE2 GLU A 13 -4.484 7.901 -4.450 1.00 0.00 O ATOM 0 H GLU A 13 -3.401 6.505 -0.617 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.113 9.124 0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.295 9.892 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.046 8.764 -1.857 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.772 6.960 -2.074 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.016 8.105 -1.612 1.00 0.00 H new ATOM 168 N TYR A 14 -5.648 7.415 1.429 1.00 0.00 N ATOM 169 CA TYR A 14 -6.947 7.325 2.106 1.00 0.00 C ATOM 170 C TYR A 14 -6.836 7.219 3.639 1.00 0.00 C ATOM 171 O TYR A 14 -7.693 7.759 4.343 1.00 0.00 O ATOM 172 CB TYR A 14 -7.717 6.126 1.540 1.00 0.00 C ATOM 173 CG TYR A 14 -7.991 6.164 0.046 1.00 0.00 C ATOM 174 CD1 TYR A 14 -9.091 6.895 -0.444 1.00 0.00 C ATOM 175 CD2 TYR A 14 -7.159 5.461 -0.851 1.00 0.00 C ATOM 176 CE1 TYR A 14 -9.366 6.923 -1.825 1.00 0.00 C ATOM 177 CE2 TYR A 14 -7.431 5.489 -2.233 1.00 0.00 C ATOM 178 CZ TYR A 14 -8.535 6.217 -2.724 1.00 0.00 C ATOM 179 OH TYR A 14 -8.791 6.237 -4.061 1.00 0.00 O ATOM 0 H TYR A 14 -5.176 6.514 1.356 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.483 8.254 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.156 5.219 1.765 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.670 6.050 2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.726 7.436 0.242 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.314 4.902 -0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.211 7.483 -2.197 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.792 4.952 -2.918 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.120 5.699 -4.531 1.00 0.00 H new ATOM 189 N CYS A 15 -5.794 6.548 4.159 1.00 0.00 N ATOM 190 CA CYS A 15 -5.532 6.398 5.605 1.00 0.00 C ATOM 191 C CYS A 15 -4.063 6.646 6.038 1.00 0.00 C ATOM 192 O CYS A 15 -3.741 6.583 7.229 1.00 0.00 O ATOM 193 CB CYS A 15 -6.084 5.050 6.098 1.00 0.00 C ATOM 194 SG CYS A 15 -5.154 3.648 5.429 1.00 0.00 S ATOM 0 H CYS A 15 -5.096 6.085 3.577 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.070 7.205 6.102 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.049 5.021 7.187 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.131 4.960 5.810 1.00 0.00 H new ATOM 199 N ASN A 16 -3.177 6.975 5.088 1.00 0.00 N ATOM 200 CA ASN A 16 -1.756 7.298 5.299 1.00 0.00 C ATOM 201 C ASN A 16 -0.899 6.185 5.941 1.00 0.00 C ATOM 202 O ASN A 16 0.151 6.456 6.531 1.00 0.00 O ATOM 203 CB ASN A 16 -1.593 8.705 5.908 1.00 0.00 C ATOM 204 CG ASN A 16 -2.424 9.788 5.228 1.00 0.00 C ATOM 205 OD1 ASN A 16 -3.060 10.607 5.877 1.00 0.00 O ATOM 206 ND2 ASN A 16 -2.445 9.855 3.912 1.00 0.00 N ATOM 0 H ASN A 16 -3.442 7.026 4.104 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.304 7.339 4.308 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.865 8.664 6.963 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.541 8.988 5.861 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.987 10.583 3.447 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.919 9.179 3.358 1.00 0.00 H new ATOM 213 N LYS A 17 -1.314 4.921 5.777 1.00 0.00 N ATOM 214 CA LYS A 17 -0.514 3.730 6.094 1.00 0.00 C ATOM 215 C LYS A 17 0.581 3.553 5.036 1.00 0.00 C ATOM 216 O LYS A 17 0.352 3.826 3.858 1.00 0.00 O ATOM 217 CB LYS A 17 -1.437 2.501 6.188 1.00 0.00 C ATOM 218 CG LYS A 17 -0.696 1.240 6.660 1.00 0.00 C ATOM 219 CD LYS A 17 -1.680 0.103 6.980 1.00 0.00 C ATOM 220 CE LYS A 17 -0.965 -1.237 7.217 1.00 0.00 C ATOM 221 NZ LYS A 17 -0.149 -1.238 8.460 1.00 0.00 N ATOM 0 H LYS A 17 -2.238 4.693 5.411 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.023 3.848 7.060 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.254 2.717 6.876 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.884 2.311 5.212 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.001 0.914 5.888 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.105 1.473 7.546 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.259 0.365 7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.387 -0.005 6.157 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.706 -2.035 7.272 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.322 -1.457 6.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.311 -2.164 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.577 -0.496 8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.764 -1.055 9.279 1.00 0.00 H new ATOM 235 N VAL A 18 1.758 3.093 5.452 1.00 0.00 N ATOM 236 CA VAL A 18 2.927 2.872 4.585 1.00 0.00 C ATOM 237 C VAL A 18 3.273 1.389 4.425 1.00 0.00 C ATOM 238 O VAL A 18 3.191 0.607 5.375 1.00 0.00 O ATOM 239 CB VAL A 18 4.163 3.678 5.033 1.00 0.00 C ATOM 240 CG1 VAL A 18 4.131 5.093 4.462 1.00 0.00 C ATOM 241 CG2 VAL A 18 4.309 3.795 6.552 1.00 0.00 C ATOM 0 H VAL A 18 1.937 2.855 6.428 1.00 0.00 H new ATOM 0 HA VAL A 18 2.632 3.246 3.605 1.00 0.00 H new ATOM 0 HB VAL A 18 5.014 3.115 4.649 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.014 5.639 4.794 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.121 5.046 3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.235 5.606 4.811 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.201 4.375 6.788 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.432 4.294 6.964 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.398 2.799 6.987 1.00 0.00 H new ATOM 251 N PHE A 19 3.693 1.027 3.212 1.00 0.00 N ATOM 252 CA PHE A 19 4.078 -0.324 2.785 1.00 0.00 C ATOM 253 C PHE A 19 5.450 -0.314 2.103 1.00 0.00 C ATOM 254 O PHE A 19 5.928 0.729 1.654 1.00 0.00 O ATOM 255 CB PHE A 19 3.032 -0.895 1.814 1.00 0.00 C ATOM 256 CG PHE A 19 1.609 -0.882 2.337 1.00 0.00 C ATOM 257 CD1 PHE A 19 0.839 0.295 2.274 1.00 0.00 C ATOM 258 CD2 PHE A 19 1.078 -2.035 2.944 1.00 0.00 C ATOM 259 CE1 PHE A 19 -0.425 0.346 2.886 1.00 0.00 C ATOM 260 CE2 PHE A 19 -0.196 -1.993 3.536 1.00 0.00 C ATOM 261 CZ PHE A 19 -0.933 -0.797 3.525 1.00 0.00 C ATOM 0 H PHE A 19 3.779 1.706 2.456 1.00 0.00 H new ATOM 0 HA PHE A 19 4.131 -0.952 3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.069 -0.325 0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.305 -1.921 1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.221 1.161 1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.649 -2.952 2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.002 1.259 2.865 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.607 -2.878 3.998 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.897 -0.756 4.011 1.00 0.00 H new ATOM 271 N LYS A 20 6.073 -1.488 1.991 1.00 0.00 N ATOM 272 CA LYS A 20 7.437 -1.670 1.462 1.00 0.00 C ATOM 273 C LYS A 20 7.527 -1.588 -0.065 1.00 0.00 C ATOM 274 O LYS A 20 8.542 -1.145 -0.600 1.00 0.00 O ATOM 275 CB LYS A 20 7.950 -3.034 1.949 1.00 0.00 C ATOM 276 CG LYS A 20 8.079 -3.127 3.476 1.00 0.00 C ATOM 277 CD LYS A 20 9.288 -2.326 3.982 1.00 0.00 C ATOM 278 CE LYS A 20 9.589 -2.582 5.466 1.00 0.00 C ATOM 279 NZ LYS A 20 8.539 -2.036 6.368 1.00 0.00 N ATOM 0 H LYS A 20 5.636 -2.366 2.272 1.00 0.00 H new ATOM 0 HA LYS A 20 8.052 -0.850 1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.273 -3.814 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.922 -3.231 1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.169 -2.751 3.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.182 -4.171 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.164 -2.585 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.103 -1.262 3.831 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.684 -3.655 5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.549 -2.134 5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.792 -2.236 7.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.464 -1.008 6.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.626 -2.482 6.147 1.00 0.00 H new ATOM 293 N PHE A 21 6.471 -2.015 -0.758 1.00 0.00 N ATOM 294 CA PHE A 21 6.433 -2.198 -2.211 1.00 0.00 C ATOM 295 C PHE A 21 5.106 -1.718 -2.814 1.00 0.00 C ATOM 296 O PHE A 21 4.089 -1.614 -2.122 1.00 0.00 O ATOM 297 CB PHE A 21 6.674 -3.682 -2.533 1.00 0.00 C ATOM 298 CG PHE A 21 8.026 -4.210 -2.085 1.00 0.00 C ATOM 299 CD1 PHE A 21 9.177 -3.939 -2.850 1.00 0.00 C ATOM 300 CD2 PHE A 21 8.142 -4.949 -0.892 1.00 0.00 C ATOM 301 CE1 PHE A 21 10.434 -4.406 -2.426 1.00 0.00 C ATOM 302 CE2 PHE A 21 9.400 -5.414 -0.466 1.00 0.00 C ATOM 303 CZ PHE A 21 10.547 -5.143 -1.234 1.00 0.00 C ATOM 0 H PHE A 21 5.587 -2.252 -0.308 1.00 0.00 H new ATOM 0 HA PHE A 21 7.219 -1.590 -2.660 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.891 -4.275 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.579 -3.828 -3.609 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.094 -3.371 -3.765 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.262 -5.160 -0.302 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.314 -4.198 -3.017 1.00 0.00 H new ATOM 0 HE2 PHE A 21 9.485 -5.979 0.451 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.513 -5.500 -0.909 1.00 0.00 H new ATOM 313 N LYS A 22 5.104 -1.459 -4.128 1.00 0.00 N ATOM 314 CA LYS A 22 3.946 -0.921 -4.857 1.00 0.00 C ATOM 315 C LYS A 22 2.717 -1.828 -4.753 1.00 0.00 C ATOM 316 O LYS A 22 1.645 -1.378 -4.351 1.00 0.00 O ATOM 317 CB LYS A 22 4.350 -0.674 -6.321 1.00 0.00 C ATOM 318 CG LYS A 22 3.224 0.053 -7.065 1.00 0.00 C ATOM 319 CD LYS A 22 3.561 0.384 -8.527 1.00 0.00 C ATOM 320 CE LYS A 22 3.746 -0.873 -9.389 1.00 0.00 C ATOM 321 NZ LYS A 22 4.008 -0.526 -10.811 1.00 0.00 N ATOM 0 H LYS A 22 5.917 -1.619 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 22 3.653 0.023 -4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.263 -0.080 -6.359 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.566 -1.623 -6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.326 -0.565 -7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.990 0.978 -6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.765 0.996 -8.950 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.473 0.980 -8.560 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.575 -1.464 -8.999 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.853 -1.495 -9.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.128 -1.398 -11.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.206 0.017 -11.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.874 0.046 -10.875 1.00 0.00 H new ATOM 335 N HIS A 23 2.879 -3.113 -5.071 1.00 0.00 N ATOM 336 CA HIS A 23 1.782 -4.090 -5.067 1.00 0.00 C ATOM 337 C HIS A 23 1.154 -4.282 -3.677 1.00 0.00 C ATOM 338 O HIS A 23 -0.043 -4.553 -3.567 1.00 0.00 O ATOM 339 CB HIS A 23 2.278 -5.425 -5.647 1.00 0.00 C ATOM 340 CG HIS A 23 3.259 -6.159 -4.764 1.00 0.00 C ATOM 341 ND1 HIS A 23 2.957 -7.167 -3.873 1.00 0.00 N ATOM 342 CD2 HIS A 23 4.608 -5.939 -4.675 1.00 0.00 C ATOM 343 CE1 HIS A 23 4.095 -7.542 -3.261 1.00 0.00 C ATOM 344 NE2 HIS A 23 5.133 -6.822 -3.723 1.00 0.00 N ATOM 0 H HIS A 23 3.779 -3.511 -5.341 1.00 0.00 H new ATOM 0 HA HIS A 23 0.986 -3.695 -5.698 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.419 -6.070 -5.830 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.747 -5.237 -6.613 1.00 0.00 H new ATOM 0 HD2 HIS A 23 5.170 -5.211 -5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.165 -8.311 -2.506 1.00 0.00 H new ATOM 0 HE2 HIS A 23 6.109 -6.903 -3.437 1.00 0.00 H new ATOM 352 N SER A 24 1.940 -4.072 -2.618 1.00 0.00 N ATOM 353 CA SER A 24 1.475 -4.159 -1.226 1.00 0.00 C ATOM 354 C SER A 24 0.462 -3.062 -0.893 1.00 0.00 C ATOM 355 O SER A 24 -0.611 -3.346 -0.358 1.00 0.00 O ATOM 356 CB SER A 24 2.649 -4.043 -0.257 1.00 0.00 C ATOM 357 OG SER A 24 3.582 -5.098 -0.426 1.00 0.00 O ATOM 0 H SER A 24 2.928 -3.834 -2.701 1.00 0.00 H new ATOM 0 HA SER A 24 0.993 -5.131 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.151 -3.087 -0.408 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.276 -4.049 0.767 1.00 0.00 H new ATOM 0 HG SER A 24 4.319 -4.988 0.210 1.00 0.00 H new ATOM 363 N LEU A 25 0.764 -1.817 -1.277 1.00 0.00 N ATOM 364 CA LEU A 25 -0.176 -0.703 -1.178 1.00 0.00 C ATOM 365 C LEU A 25 -1.381 -0.923 -2.099 1.00 0.00 C ATOM 366 O LEU A 25 -2.517 -0.752 -1.670 1.00 0.00 O ATOM 367 CB LEU A 25 0.555 0.612 -1.512 1.00 0.00 C ATOM 368 CG LEU A 25 -0.395 1.820 -1.648 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.156 2.110 -0.357 1.00 0.00 C ATOM 370 CD2 LEU A 25 0.389 3.065 -2.040 1.00 0.00 C ATOM 0 H LEU A 25 1.670 -1.556 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.558 -0.642 -0.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.288 0.821 -0.732 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.107 0.486 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.118 1.563 -2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.811 2.969 -0.506 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.754 1.241 -0.084 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.447 2.328 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.293 3.910 -2.133 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.134 3.282 -1.274 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.888 2.895 -2.994 1.00 0.00 H new ATOM 382 N GLN A 26 -1.149 -1.326 -3.348 1.00 0.00 N ATOM 383 CA GLN A 26 -2.203 -1.435 -4.376 1.00 0.00 C ATOM 384 C GLN A 26 -3.288 -2.460 -4.001 1.00 0.00 C ATOM 385 O GLN A 26 -4.469 -2.254 -4.281 1.00 0.00 O ATOM 386 CB GLN A 26 -1.575 -1.775 -5.738 1.00 0.00 C ATOM 387 CG GLN A 26 -0.841 -0.582 -6.380 1.00 0.00 C ATOM 388 CD GLN A 26 -1.766 0.509 -6.927 1.00 0.00 C ATOM 389 OE1 GLN A 26 -2.940 0.307 -7.211 1.00 0.00 O ATOM 390 NE2 GLN A 26 -1.268 1.712 -7.118 1.00 0.00 N ATOM 0 H GLN A 26 -0.223 -1.589 -3.684 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.700 -0.467 -4.441 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.874 -2.600 -5.612 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.356 -2.121 -6.415 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.175 -0.139 -5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.214 -0.951 -7.192 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.293 1.903 -6.888 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.857 2.454 -7.496 1.00 0.00 H new ATOM 399 N ALA A 27 -2.905 -3.526 -3.298 1.00 0.00 N ATOM 400 CA ALA A 27 -3.823 -4.495 -2.703 1.00 0.00 C ATOM 401 C ALA A 27 -4.555 -3.950 -1.464 1.00 0.00 C ATOM 402 O ALA A 27 -5.740 -4.229 -1.281 1.00 0.00 O ATOM 403 CB ALA A 27 -2.999 -5.722 -2.329 1.00 0.00 C ATOM 0 H ALA A 27 -1.924 -3.744 -3.123 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.602 -4.734 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.648 -6.473 -1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.533 -6.134 -3.224 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.226 -5.437 -1.616 1.00 0.00 H new ATOM 409 N HIS A 28 -3.892 -3.135 -0.637 1.00 0.00 N ATOM 410 CA HIS A 28 -4.527 -2.454 0.496 1.00 0.00 C ATOM 411 C HIS A 28 -5.635 -1.482 0.047 1.00 0.00 C ATOM 412 O HIS A 28 -6.648 -1.354 0.734 1.00 0.00 O ATOM 413 CB HIS A 28 -3.445 -1.761 1.339 1.00 0.00 C ATOM 414 CG HIS A 28 -3.997 -0.760 2.322 1.00 0.00 C ATOM 415 ND1 HIS A 28 -4.543 -1.041 3.551 1.00 0.00 N ATOM 416 CD2 HIS A 28 -4.058 0.595 2.150 1.00 0.00 C ATOM 417 CE1 HIS A 28 -4.917 0.115 4.119 1.00 0.00 C ATOM 418 NE2 HIS A 28 -4.662 1.157 3.292 1.00 0.00 N ATOM 0 H HIS A 28 -2.898 -2.929 -0.735 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.030 -3.196 1.116 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.879 -2.518 1.882 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.745 -1.256 0.673 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.646 -1.969 3.961 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.704 1.140 1.288 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.360 0.203 5.100 1.00 0.00 H new ATOM 426 N LEU A 29 -5.518 -0.860 -1.134 1.00 0.00 N ATOM 427 CA LEU A 29 -6.562 0.024 -1.688 1.00 0.00 C ATOM 428 C LEU A 29 -7.926 -0.662 -1.843 1.00 0.00 C ATOM 429 O LEU A 29 -8.954 0.010 -1.787 1.00 0.00 O ATOM 430 CB LEU A 29 -6.141 0.587 -3.055 1.00 0.00 C ATOM 431 CG LEU A 29 -4.778 1.287 -3.078 1.00 0.00 C ATOM 432 CD1 LEU A 29 -4.535 1.878 -4.459 1.00 0.00 C ATOM 433 CD2 LEU A 29 -4.663 2.398 -2.032 1.00 0.00 C ATOM 0 H LEU A 29 -4.699 -0.953 -1.735 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.671 0.828 -0.960 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.125 -0.229 -3.777 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.901 1.294 -3.389 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.028 0.533 -2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.566 2.376 -4.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.547 1.081 -5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.318 2.600 -4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.677 2.857 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.427 3.153 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.803 1.977 -1.037 1.00 0.00 H new ATOM 445 N ARG A 30 -7.954 -1.993 -1.974 1.00 0.00 N ATOM 446 CA ARG A 30 -9.186 -2.789 -2.127 1.00 0.00 C ATOM 447 C ARG A 30 -10.157 -2.687 -0.935 1.00 0.00 C ATOM 448 O ARG A 30 -11.330 -3.031 -1.080 1.00 0.00 O ATOM 449 CB ARG A 30 -8.843 -4.249 -2.437 1.00 0.00 C ATOM 450 CG ARG A 30 -7.993 -4.379 -3.714 1.00 0.00 C ATOM 451 CD ARG A 30 -7.680 -5.842 -4.025 1.00 0.00 C ATOM 452 NE ARG A 30 -8.882 -6.623 -4.388 1.00 0.00 N ATOM 453 CZ ARG A 30 -9.463 -6.702 -5.573 1.00 0.00 C ATOM 454 NH1 ARG A 30 -9.018 -6.056 -6.615 1.00 0.00 N ATOM 455 NH2 ARG A 30 -10.520 -7.445 -5.737 1.00 0.00 N ATOM 0 H ARG A 30 -7.107 -2.562 -1.977 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.722 -2.355 -2.971 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.302 -4.682 -1.595 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.763 -4.822 -2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.524 -3.932 -4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.063 -3.824 -3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.962 -5.889 -4.844 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.204 -6.299 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.313 -7.163 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.192 -5.463 -6.533 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.496 -6.144 -7.512 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.903 -7.969 -4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.965 -7.503 -6.653 1.00 0.00 H new ATOM 469 N ILE A 31 -9.704 -2.190 0.225 1.00 0.00 N ATOM 470 CA ILE A 31 -10.577 -1.872 1.375 1.00 0.00 C ATOM 471 C ILE A 31 -11.239 -0.485 1.252 1.00 0.00 C ATOM 472 O ILE A 31 -12.309 -0.253 1.811 1.00 0.00 O ATOM 473 CB ILE A 31 -9.842 -2.036 2.729 1.00 0.00 C ATOM 474 CG1 ILE A 31 -9.010 -0.799 3.151 1.00 0.00 C ATOM 475 CG2 ILE A 31 -9.026 -3.345 2.757 1.00 0.00 C ATOM 476 CD1 ILE A 31 -8.276 -0.958 4.487 1.00 0.00 C ATOM 0 H ILE A 31 -8.718 -1.995 0.397 1.00 0.00 H new ATOM 0 HA ILE A 31 -11.383 -2.606 1.354 1.00 0.00 H new ATOM 0 HB ILE A 31 -10.616 -2.109 3.493 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.279 -0.584 2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.672 0.065 3.214 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.519 -3.437 3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -9.695 -4.194 2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.286 -3.330 1.957 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -7.719 -0.047 4.707 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -9.000 -1.140 5.281 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -7.586 -1.800 4.425 1.00 0.00 H new ATOM 488 N HIS A 32 -10.601 0.430 0.516 1.00 0.00 N ATOM 489 CA HIS A 32 -11.015 1.816 0.291 1.00 0.00 C ATOM 490 C HIS A 32 -11.888 1.991 -0.970 1.00 0.00 C ATOM 491 O HIS A 32 -12.668 2.944 -1.048 1.00 0.00 O ATOM 492 CB HIS A 32 -9.743 2.676 0.212 1.00 0.00 C ATOM 493 CG HIS A 32 -8.945 2.736 1.493 1.00 0.00 C ATOM 494 ND1 HIS A 32 -9.369 3.242 2.702 1.00 0.00 N ATOM 495 CD2 HIS A 32 -7.631 2.389 1.647 1.00 0.00 C ATOM 496 CE1 HIS A 32 -8.339 3.214 3.562 1.00 0.00 C ATOM 497 NE2 HIS A 32 -7.233 2.711 2.962 1.00 0.00 N ATOM 0 H HIS A 32 -9.730 0.209 0.033 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.647 2.134 1.120 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.105 2.285 -0.581 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.023 3.690 -0.074 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.308 3.581 2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.003 1.943 0.889 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.385 3.546 4.589 1.00 0.00 H new ATOM 505 N THR A 33 -11.809 1.071 -1.941 1.00 0.00 N ATOM 506 CA THR A 33 -12.647 1.062 -3.163 1.00 0.00 C ATOM 507 C THR A 33 -14.104 0.633 -2.924 1.00 0.00 C ATOM 508 O THR A 33 -14.947 0.810 -3.807 1.00 0.00 O ATOM 509 CB THR A 33 -12.056 0.140 -4.245 1.00 0.00 C ATOM 510 OG1 THR A 33 -11.873 -1.162 -3.731 1.00 0.00 O ATOM 511 CG2 THR A 33 -10.707 0.618 -4.780 1.00 0.00 C ATOM 0 H THR A 33 -11.150 0.294 -1.905 1.00 0.00 H new ATOM 0 HA THR A 33 -12.649 2.101 -3.493 1.00 0.00 H new ATOM 0 HB THR A 33 -12.775 0.152 -5.064 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.498 -1.739 -4.429 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.349 -0.078 -5.538 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.821 1.608 -5.221 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.988 0.665 -3.963 1.00 0.00 H new ATOM 519 N ASN A 34 -14.420 0.075 -1.748 1.00 0.00 N ATOM 520 CA ASN A 34 -15.724 -0.500 -1.397 1.00 0.00 C ATOM 521 C ASN A 34 -16.270 0.053 -0.061 1.00 0.00 C ATOM 522 O ASN A 34 -15.507 0.448 0.822 1.00 0.00 O ATOM 523 CB ASN A 34 -15.567 -2.034 -1.383 1.00 0.00 C ATOM 524 CG ASN A 34 -16.867 -2.760 -1.075 1.00 0.00 C ATOM 525 OD1 ASN A 34 -17.085 -3.262 0.018 1.00 0.00 O ATOM 526 ND2 ASN A 34 -17.784 -2.814 -2.016 1.00 0.00 N ATOM 0 H ASN A 34 -13.747 0.009 -0.985 1.00 0.00 H new ATOM 0 HA ASN A 34 -16.469 -0.213 -2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -15.193 -2.365 -2.352 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -14.818 -2.311 -0.641 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -18.676 -3.274 -1.833 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -17.604 -2.396 -2.929 1.00 0.00 H new ATOM 533 N GLU A 35 -17.596 0.057 0.096 1.00 0.00 N ATOM 534 CA GLU A 35 -18.306 0.450 1.323 1.00 0.00 C ATOM 535 C GLU A 35 -19.536 -0.453 1.558 1.00 0.00 C ATOM 536 O GLU A 35 -20.221 -0.840 0.603 1.00 0.00 O ATOM 537 CB GLU A 35 -18.698 1.937 1.225 1.00 0.00 C ATOM 538 CG GLU A 35 -19.302 2.492 2.523 1.00 0.00 C ATOM 539 CD GLU A 35 -19.553 4.008 2.411 1.00 0.00 C ATOM 540 OE1 GLU A 35 -20.630 4.416 1.908 1.00 0.00 O ATOM 541 OE2 GLU A 35 -18.681 4.806 2.832 1.00 0.00 O ATOM 0 H GLU A 35 -18.230 -0.223 -0.652 1.00 0.00 H new ATOM 0 HA GLU A 35 -17.650 0.320 2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -17.816 2.522 0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -19.416 2.064 0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.239 1.980 2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -18.629 2.292 3.356 1.00 0.00 H new ATOM 548 N LYS A 36 -19.818 -0.783 2.828 1.00 0.00 N ATOM 549 CA LYS A 36 -20.937 -1.634 3.273 1.00 0.00 C ATOM 550 C LYS A 36 -21.541 -1.125 4.590 1.00 0.00 C ATOM 551 O LYS A 36 -20.776 -0.893 5.555 1.00 0.00 O ATOM 552 CB LYS A 36 -20.446 -3.092 3.376 1.00 0.00 C ATOM 553 CG LYS A 36 -21.589 -4.079 3.661 1.00 0.00 C ATOM 554 CD LYS A 36 -21.069 -5.525 3.700 1.00 0.00 C ATOM 555 CE LYS A 36 -22.194 -6.553 3.901 1.00 0.00 C ATOM 556 NZ LYS A 36 -22.802 -6.477 5.257 1.00 0.00 N ATOM 557 OXT LYS A 36 -22.779 -0.942 4.643 1.00 0.00 O ATOM 0 H LYS A 36 -19.250 -0.451 3.607 1.00 0.00 H new ATOM 0 HA LYS A 36 -21.742 -1.590 2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -19.952 -3.372 2.446 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -19.701 -3.166 4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -22.059 -3.832 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -22.356 -3.985 2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -20.544 -5.744 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -20.343 -5.624 4.507 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -22.968 -6.391 3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -21.798 -7.556 3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -23.554 -7.190 5.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -22.072 -6.658 5.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -23.205 -5.530 5.404 1.00 0.00 H new TER 571 LYS A 36 HETATM 572 ZN ZN A 101 -5.387 2.915 3.403 1.00 0.00 ZN