USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= -0.0583 K(o=-0.058,f=-1.8!) USER MOD Single : A 1 ASN N :NH3+ -118:sc= 0.105 (180deg=-0.01) USER MOD Single : A 4 LYS NZ :NH3+ 138:sc= -0.175 (180deg=-0.943) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= -0.064 (180deg=-0.565) USER MOD Single : A 17 HIS : no HD1:sc= -3.49! C(o=-3.5!,f=-2.8!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 160:sc= -0.0533 (180deg=-0.518) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.802 -2.670 12.094 1.00 0.00 N ATOM 2 CA ASN A 1 -0.740 -1.707 11.689 1.00 0.00 C ATOM 3 C ASN A 1 -0.849 -1.437 10.191 1.00 0.00 C ATOM 4 O ASN A 1 -1.560 -2.143 9.475 1.00 0.00 O ATOM 5 CB ASN A 1 0.634 -2.302 12.013 1.00 0.00 C ATOM 6 CG ASN A 1 0.843 -2.342 13.525 1.00 0.00 C ATOM 7 OD1 ASN A 1 0.196 -1.599 14.262 1.00 0.00 O ATOM 8 ND2 ASN A 1 1.713 -3.173 14.031 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.438 -2.217 12.781 1.00 0.00 H new ATOM 0 H2 ASN A 1 -2.347 -2.959 11.256 1.00 0.00 H new ATOM 0 H3 ASN A 1 -1.364 -3.508 12.528 1.00 0.00 H new ATOM 0 HA ASN A 1 -0.863 -0.770 12.233 1.00 0.00 H new ATOM 0 HB2 ASN A 1 0.710 -3.308 11.600 1.00 0.00 H new ATOM 0 HB3 ASN A 1 1.417 -1.706 11.545 1.00 0.00 H new ATOM 0 HD21 ASN A 1 1.858 -3.208 15.040 1.00 0.00 H new ATOM 0 HD22 ASN A 1 2.248 -3.788 13.417 1.00 0.00 H new ATOM 14 N CYS A 2 -0.138 -0.419 9.721 1.00 0.00 N ATOM 15 CA CYS A 2 -0.151 -0.065 8.314 1.00 0.00 C ATOM 16 C CYS A 2 0.701 -1.038 7.508 1.00 0.00 C ATOM 17 O CYS A 2 1.372 -1.904 8.067 1.00 0.00 O ATOM 18 CB CYS A 2 0.379 1.354 8.138 1.00 0.00 C ATOM 19 SG CYS A 2 2.111 1.421 8.654 1.00 0.00 S ATOM 0 H CYS A 2 0.456 0.176 10.299 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.177 -0.119 7.949 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.287 1.661 7.096 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.215 2.051 8.729 1.00 0.00 H new ATOM 24 N ALA A 3 0.667 -0.884 6.190 1.00 0.00 N ATOM 25 CA ALA A 3 1.440 -1.746 5.304 1.00 0.00 C ATOM 26 C ALA A 3 2.892 -1.292 5.248 1.00 0.00 C ATOM 27 O ALA A 3 3.180 -0.098 5.335 1.00 0.00 O ATOM 28 CB ALA A 3 0.860 -1.708 3.891 1.00 0.00 C ATOM 0 H ALA A 3 0.114 -0.172 5.712 1.00 0.00 H new ATOM 0 HA ALA A 3 1.391 -2.761 5.697 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.446 -2.356 3.239 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.173 -2.054 3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.893 -0.687 3.512 1.00 0.00 H new ATOM 34 N LYS A 4 3.799 -2.243 5.077 1.00 0.00 N ATOM 35 CA LYS A 4 5.197 -1.946 4.984 1.00 0.00 C ATOM 36 C LYS A 4 5.645 -2.101 3.534 1.00 0.00 C ATOM 37 O LYS A 4 5.207 -3.014 2.836 1.00 0.00 O ATOM 38 CB LYS A 4 5.961 -2.901 5.897 1.00 0.00 C ATOM 39 CG LYS A 4 7.348 -3.130 5.321 1.00 0.00 C ATOM 40 CD LYS A 4 8.313 -3.633 6.398 1.00 0.00 C ATOM 41 CE LYS A 4 7.959 -5.068 6.796 1.00 0.00 C ATOM 42 NZ LYS A 4 8.046 -5.947 5.596 1.00 0.00 N ATOM 0 H LYS A 4 3.574 -3.235 5.001 1.00 0.00 H new ATOM 0 HA LYS A 4 5.396 -0.922 5.299 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.034 -2.484 6.901 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.428 -3.848 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.293 -3.855 4.509 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.726 -2.201 4.894 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.337 -3.593 6.027 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.265 -2.983 7.272 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.640 -5.421 7.570 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.954 -5.104 7.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.504 -6.844 5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.089 -6.138 5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.605 -5.473 4.858 1.00 0.00 H new ATOM 56 N GLU A 5 6.510 -1.193 3.095 1.00 0.00 N ATOM 57 CA GLU A 5 7.019 -1.215 1.738 1.00 0.00 C ATOM 58 C GLU A 5 7.189 -2.651 1.260 1.00 0.00 C ATOM 59 O GLU A 5 7.936 -3.430 1.854 1.00 0.00 O ATOM 60 CB GLU A 5 8.370 -0.497 1.698 1.00 0.00 C ATOM 61 CG GLU A 5 8.861 -0.419 0.256 1.00 0.00 C ATOM 62 CD GLU A 5 10.195 0.319 0.185 1.00 0.00 C ATOM 63 OE1 GLU A 5 10.690 0.712 1.229 1.00 0.00 O ATOM 64 OE2 GLU A 5 10.702 0.479 -0.914 1.00 0.00 O ATOM 0 H GLU A 5 6.872 -0.430 3.667 1.00 0.00 H new ATOM 0 HA GLU A 5 6.311 -0.710 1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.274 0.505 2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.096 -1.030 2.312 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.972 -1.424 -0.151 1.00 0.00 H new ATOM 0 HG3 GLU A 5 8.122 0.094 -0.359 1.00 0.00 H new ATOM 71 N GLY A 6 6.484 -2.995 0.188 1.00 0.00 N ATOM 72 CA GLY A 6 6.558 -4.348 -0.353 1.00 0.00 C ATOM 73 C GLY A 6 5.358 -5.185 0.089 1.00 0.00 C ATOM 74 O GLY A 6 5.323 -6.395 -0.129 1.00 0.00 O ATOM 0 H GLY A 6 5.862 -2.365 -0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.595 -4.306 -1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.480 -4.825 -0.021 1.00 0.00 H new ATOM 78 N GLU A 7 4.374 -4.525 0.696 1.00 0.00 N ATOM 79 CA GLU A 7 3.163 -5.206 1.153 1.00 0.00 C ATOM 80 C GLU A 7 1.968 -4.814 0.287 1.00 0.00 C ATOM 81 O GLU A 7 1.946 -3.733 -0.303 1.00 0.00 O ATOM 82 CB GLU A 7 2.882 -4.856 2.612 1.00 0.00 C ATOM 83 CG GLU A 7 3.933 -5.515 3.506 1.00 0.00 C ATOM 84 CD GLU A 7 3.692 -7.021 3.568 1.00 0.00 C ATOM 85 OE1 GLU A 7 2.640 -7.450 3.126 1.00 0.00 O ATOM 86 OE2 GLU A 7 4.562 -7.720 4.060 1.00 0.00 O ATOM 0 H GLU A 7 4.390 -3.522 0.883 1.00 0.00 H new ATOM 0 HA GLU A 7 3.320 -6.281 1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.900 -3.775 2.748 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.885 -5.196 2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.931 -5.313 3.118 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.889 -5.089 4.508 1.00 0.00 H new ATOM 93 N VAL A 8 0.982 -5.703 0.211 1.00 0.00 N ATOM 94 CA VAL A 8 -0.212 -5.447 -0.592 1.00 0.00 C ATOM 95 C VAL A 8 -1.214 -4.597 0.178 1.00 0.00 C ATOM 96 O VAL A 8 -1.458 -4.838 1.360 1.00 0.00 O ATOM 97 CB VAL A 8 -0.870 -6.770 -0.979 1.00 0.00 C ATOM 98 CG1 VAL A 8 -1.006 -7.659 0.261 1.00 0.00 C ATOM 99 CG2 VAL A 8 -2.259 -6.494 -1.556 1.00 0.00 C ATOM 0 H VAL A 8 0.984 -6.602 0.692 1.00 0.00 H new ATOM 0 HA VAL A 8 0.092 -4.907 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.255 -7.276 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.476 -8.602 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.018 -7.855 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.621 -7.153 1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.732 -7.436 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.870 -5.988 -0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.167 -5.861 -2.438 1.00 0.00 H new ATOM 109 N CYS A 9 -1.789 -3.599 -0.496 1.00 0.00 N ATOM 110 CA CYS A 9 -2.762 -2.722 0.149 1.00 0.00 C ATOM 111 C CYS A 9 -4.028 -2.619 -0.692 1.00 0.00 C ATOM 112 O CYS A 9 -4.166 -3.311 -1.692 1.00 0.00 O ATOM 113 CB CYS A 9 -2.142 -1.344 0.311 1.00 0.00 C ATOM 114 SG CYS A 9 -1.223 -0.957 -1.196 1.00 0.00 S ATOM 0 H CYS A 9 -1.600 -3.381 -1.474 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.029 -3.132 1.123 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.916 -0.597 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.479 -1.325 1.176 1.00 0.00 H new ATOM 119 N GLY A 10 -4.957 -1.767 -0.271 1.00 0.00 N ATOM 120 CA GLY A 10 -6.202 -1.593 -1.008 1.00 0.00 C ATOM 121 C GLY A 10 -7.179 -2.682 -0.660 1.00 0.00 C ATOM 122 O GLY A 10 -8.322 -2.673 -1.116 1.00 0.00 O ATOM 0 H GLY A 10 -4.873 -1.192 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.635 -0.620 -0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.002 -1.605 -2.079 1.00 0.00 H new ATOM 126 N TRP A 11 -6.730 -3.617 0.153 1.00 0.00 N ATOM 127 CA TRP A 11 -7.583 -4.697 0.554 1.00 0.00 C ATOM 128 C TRP A 11 -7.333 -5.083 2.005 1.00 0.00 C ATOM 129 O TRP A 11 -7.788 -6.130 2.465 1.00 0.00 O ATOM 130 CB TRP A 11 -7.364 -5.887 -0.356 1.00 0.00 C ATOM 131 CG TRP A 11 -7.446 -5.449 -1.780 1.00 0.00 C ATOM 132 CD1 TRP A 11 -6.409 -5.400 -2.642 1.00 0.00 C ATOM 133 CD2 TRP A 11 -8.607 -4.983 -2.513 1.00 0.00 C ATOM 134 NE1 TRP A 11 -6.873 -4.986 -3.878 1.00 0.00 N ATOM 135 CE2 TRP A 11 -8.224 -4.710 -3.845 1.00 0.00 C ATOM 136 CE3 TRP A 11 -9.942 -4.790 -2.152 1.00 0.00 C ATOM 137 CZ2 TRP A 11 -9.146 -4.263 -4.791 1.00 0.00 C ATOM 138 CZ3 TRP A 11 -10.877 -4.333 -3.097 1.00 0.00 C ATOM 139 CH2 TRP A 11 -10.480 -4.075 -4.415 1.00 0.00 C ATOM 0 H TRP A 11 -5.787 -3.644 0.541 1.00 0.00 H new ATOM 0 HA TRP A 11 -8.619 -4.369 0.471 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.390 -6.335 -0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -8.113 -6.653 -0.157 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -5.384 -5.644 -2.406 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -6.289 -4.896 -4.709 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -10.258 -4.993 -1.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -8.833 -4.064 -5.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -11.906 -4.180 -2.805 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -11.203 -3.731 -5.140 1.00 0.00 H new ATOM 150 N GLY A 12 -6.608 -4.230 2.718 1.00 0.00 N ATOM 151 CA GLY A 12 -6.300 -4.489 4.119 1.00 0.00 C ATOM 152 C GLY A 12 -5.406 -3.390 4.683 1.00 0.00 C ATOM 153 O GLY A 12 -5.273 -3.245 5.898 1.00 0.00 O ATOM 0 H GLY A 12 -6.224 -3.358 2.352 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.223 -4.546 4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.804 -5.455 4.216 1.00 0.00 H new ATOM 157 N SER A 13 -4.793 -2.625 3.787 1.00 0.00 N ATOM 158 CA SER A 13 -3.910 -1.539 4.193 1.00 0.00 C ATOM 159 C SER A 13 -4.037 -0.345 3.255 1.00 0.00 C ATOM 160 O SER A 13 -4.538 -0.472 2.141 1.00 0.00 O ATOM 161 CB SER A 13 -2.464 -2.020 4.214 1.00 0.00 C ATOM 162 OG SER A 13 -2.280 -2.917 5.301 1.00 0.00 O ATOM 0 H SER A 13 -4.891 -2.736 2.778 1.00 0.00 H new ATOM 0 HA SER A 13 -4.205 -1.224 5.194 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.220 -2.516 3.274 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.788 -1.170 4.311 1.00 0.00 H new ATOM 0 HG SER A 13 -1.351 -3.228 5.315 1.00 0.00 H new ATOM 168 N LYS A 14 -3.586 0.816 3.720 1.00 0.00 N ATOM 169 CA LYS A 14 -3.652 2.027 2.922 1.00 0.00 C ATOM 170 C LYS A 14 -2.386 2.859 3.094 1.00 0.00 C ATOM 171 O LYS A 14 -2.454 4.086 3.169 1.00 0.00 O ATOM 172 CB LYS A 14 -4.866 2.851 3.338 1.00 0.00 C ATOM 173 CG LYS A 14 -6.145 2.093 2.979 1.00 0.00 C ATOM 174 CD LYS A 14 -7.362 2.920 3.393 1.00 0.00 C ATOM 175 CE LYS A 14 -8.637 2.141 3.068 1.00 0.00 C ATOM 176 NZ LYS A 14 -8.724 1.925 1.596 1.00 0.00 N ATOM 0 H LYS A 14 -3.172 0.940 4.644 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.741 1.745 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.836 3.047 4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.851 3.819 2.836 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.174 1.895 1.908 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.161 1.126 3.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.320 3.142 4.459 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.362 3.875 2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.633 1.183 3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.511 2.690 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.690 2.132 1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.054 2.556 1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.489 0.936 1.376 1.00 0.00 H new ATOM 190 N CYS A 15 -1.235 2.188 3.163 1.00 0.00 N ATOM 191 CA CYS A 15 0.041 2.877 3.332 1.00 0.00 C ATOM 192 C CYS A 15 0.036 3.716 4.609 1.00 0.00 C ATOM 193 O CYS A 15 -0.895 4.479 4.863 1.00 0.00 O ATOM 194 CB CYS A 15 0.315 3.773 2.122 1.00 0.00 C ATOM 195 SG CYS A 15 1.072 2.836 0.761 1.00 0.00 S ATOM 0 H CYS A 15 -1.162 1.172 3.105 1.00 0.00 H new ATOM 0 HA CYS A 15 0.830 2.129 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.618 4.223 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.975 4.590 2.414 1.00 0.00 H new ATOM 200 N CYS A 16 1.080 3.557 5.418 1.00 0.00 N ATOM 201 CA CYS A 16 1.178 4.295 6.672 1.00 0.00 C ATOM 202 C CYS A 16 0.936 5.779 6.451 1.00 0.00 C ATOM 203 O CYS A 16 0.107 6.385 7.125 1.00 0.00 O ATOM 204 CB CYS A 16 2.561 4.091 7.292 1.00 0.00 C ATOM 205 SG CYS A 16 3.051 2.355 7.128 1.00 0.00 S ATOM 0 H CYS A 16 1.862 2.930 5.230 1.00 0.00 H new ATOM 0 HA CYS A 16 0.413 3.915 7.349 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.290 4.733 6.798 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.545 4.377 8.344 1.00 0.00 H new ATOM 210 N HIS A 17 1.655 6.355 5.501 1.00 0.00 N ATOM 211 CA HIS A 17 1.500 7.772 5.198 1.00 0.00 C ATOM 212 C HIS A 17 2.597 8.231 4.256 1.00 0.00 C ATOM 213 O HIS A 17 2.407 9.146 3.453 1.00 0.00 O ATOM 214 CB HIS A 17 1.550 8.600 6.485 1.00 0.00 C ATOM 215 CG HIS A 17 0.155 8.991 6.887 1.00 0.00 C ATOM 216 ND1 HIS A 17 -0.663 9.746 6.064 1.00 0.00 N ATOM 217 CD2 HIS A 17 -0.581 8.741 8.020 1.00 0.00 C ATOM 218 CE1 HIS A 17 -1.832 9.926 6.706 1.00 0.00 C ATOM 219 NE2 HIS A 17 -1.835 9.332 7.903 1.00 0.00 N ATOM 0 H HIS A 17 2.347 5.870 4.930 1.00 0.00 H new ATOM 0 HA HIS A 17 0.532 7.917 4.718 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.021 8.024 7.282 1.00 0.00 H new ATOM 0 HB3 HIS A 17 2.159 9.491 6.333 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.238 8.172 8.872 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -2.665 10.482 6.303 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.594 9.315 8.585 1.00 0.00 H new ATOM 227 N GLY A 18 3.739 7.584 4.368 1.00 0.00 N ATOM 228 CA GLY A 18 4.887 7.921 3.527 1.00 0.00 C ATOM 229 C GLY A 18 4.966 7.002 2.313 1.00 0.00 C ATOM 230 O GLY A 18 5.910 7.074 1.527 1.00 0.00 O ATOM 0 H GLY A 18 3.904 6.824 5.028 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.809 8.957 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.805 7.839 4.109 1.00 0.00 H new ATOM 234 N LEU A 19 3.969 6.136 2.177 1.00 0.00 N ATOM 235 CA LEU A 19 3.919 5.191 1.073 1.00 0.00 C ATOM 236 C LEU A 19 2.691 5.449 0.206 1.00 0.00 C ATOM 237 O LEU A 19 1.679 5.963 0.680 1.00 0.00 O ATOM 238 CB LEU A 19 3.881 3.765 1.627 1.00 0.00 C ATOM 239 CG LEU A 19 5.212 3.431 2.316 1.00 0.00 C ATOM 240 CD1 LEU A 19 5.047 2.164 3.152 1.00 0.00 C ATOM 241 CD2 LEU A 19 6.309 3.177 1.270 1.00 0.00 C ATOM 0 H LEU A 19 3.182 6.070 2.822 1.00 0.00 H new ATOM 0 HA LEU A 19 4.808 5.317 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.060 3.664 2.337 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.693 3.058 0.819 1.00 0.00 H new ATOM 0 HG LEU A 19 5.495 4.274 2.947 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.991 1.926 3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.277 2.324 3.907 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.755 1.337 2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.246 2.942 1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.019 2.340 0.635 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.441 4.069 0.657 1.00 0.00 H new ATOM 253 N ASP A 20 2.800 5.100 -1.066 1.00 0.00 N ATOM 254 CA ASP A 20 1.708 5.295 -2.013 1.00 0.00 C ATOM 255 C ASP A 20 1.129 3.954 -2.428 1.00 0.00 C ATOM 256 O ASP A 20 1.874 3.022 -2.741 1.00 0.00 O ATOM 257 CB ASP A 20 2.210 6.022 -3.252 1.00 0.00 C ATOM 258 CG ASP A 20 1.031 6.471 -4.108 1.00 0.00 C ATOM 259 OD1 ASP A 20 -0.065 5.996 -3.866 1.00 0.00 O ATOM 260 OD2 ASP A 20 1.243 7.284 -4.994 1.00 0.00 O ATOM 0 H ASP A 20 3.636 4.678 -1.470 1.00 0.00 H new ATOM 0 HA ASP A 20 0.936 5.892 -1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.807 6.886 -2.960 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.860 5.366 -3.830 1.00 0.00 H new ATOM 265 N CYS A 21 -0.194 3.861 -2.432 1.00 0.00 N ATOM 266 CA CYS A 21 -0.862 2.626 -2.816 1.00 0.00 C ATOM 267 C CYS A 21 -1.929 2.883 -3.884 1.00 0.00 C ATOM 268 O CYS A 21 -3.046 3.285 -3.565 1.00 0.00 O ATOM 269 CB CYS A 21 -1.527 1.981 -1.609 1.00 0.00 C ATOM 270 SG CYS A 21 -2.341 0.455 -2.110 1.00 0.00 S ATOM 0 H CYS A 21 -0.823 4.622 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.102 1.959 -3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.783 1.773 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.254 2.666 -1.172 1.00 0.00 H new ATOM 275 N PRO A 22 -1.616 2.634 -5.128 1.00 0.00 N ATOM 276 CA PRO A 22 -2.580 2.811 -6.259 1.00 0.00 C ATOM 277 C PRO A 22 -3.810 1.928 -6.101 1.00 0.00 C ATOM 278 O PRO A 22 -3.755 0.876 -5.470 1.00 0.00 O ATOM 279 CB PRO A 22 -1.779 2.385 -7.493 1.00 0.00 C ATOM 280 CG PRO A 22 -0.347 2.453 -7.084 1.00 0.00 C ATOM 281 CD PRO A 22 -0.302 2.182 -5.599 1.00 0.00 C ATOM 0 HA PRO A 22 -2.956 3.833 -6.315 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.050 1.377 -7.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.978 3.046 -8.337 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.246 1.718 -7.629 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.073 3.433 -7.311 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.142 1.124 -5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.508 2.729 -5.116 1.00 0.00 H new ATOM 289 N LEU A 23 -4.929 2.379 -6.657 1.00 0.00 N ATOM 290 CA LEU A 23 -6.169 1.629 -6.549 1.00 0.00 C ATOM 291 C LEU A 23 -6.349 0.730 -7.762 1.00 0.00 C ATOM 292 O LEU A 23 -6.732 1.186 -8.841 1.00 0.00 O ATOM 293 CB LEU A 23 -7.355 2.595 -6.440 1.00 0.00 C ATOM 294 CG LEU A 23 -7.413 3.216 -5.036 1.00 0.00 C ATOM 295 CD1 LEU A 23 -7.668 2.139 -3.973 1.00 0.00 C ATOM 296 CD2 LEU A 23 -6.084 3.912 -4.736 1.00 0.00 C ATOM 0 H LEU A 23 -5.001 3.251 -7.181 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.126 1.009 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.262 3.382 -7.189 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.284 2.065 -6.649 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.231 3.936 -5.008 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.705 2.602 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -8.617 1.644 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.863 1.405 -3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.121 4.354 -3.740 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.274 3.184 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.908 4.695 -5.474 1.00 0.00 H new ATOM 308 N ALA A 24 -6.069 -0.552 -7.572 1.00 0.00 N ATOM 309 CA ALA A 24 -6.196 -1.522 -8.650 1.00 0.00 C ATOM 310 C ALA A 24 -6.786 -2.828 -8.130 1.00 0.00 C ATOM 311 O ALA A 24 -7.858 -2.832 -7.529 1.00 0.00 O ATOM 312 CB ALA A 24 -4.827 -1.793 -9.274 1.00 0.00 C ATOM 0 H ALA A 24 -5.753 -0.943 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.865 -1.110 -9.406 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.932 -2.520 -10.080 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -4.419 -0.865 -9.674 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.153 -2.188 -8.514 1.00 0.00 H new ATOM 318 N PHE A 25 -6.076 -3.932 -8.366 1.00 0.00 N ATOM 319 CA PHE A 25 -6.534 -5.247 -7.916 1.00 0.00 C ATOM 320 C PHE A 25 -5.512 -5.862 -6.961 1.00 0.00 C ATOM 321 O PHE A 25 -5.870 -6.454 -5.943 1.00 0.00 O ATOM 322 CB PHE A 25 -6.720 -6.169 -9.123 1.00 0.00 C ATOM 323 CG PHE A 25 -7.020 -5.348 -10.352 1.00 0.00 C ATOM 324 CD1 PHE A 25 -6.017 -5.136 -11.304 1.00 0.00 C ATOM 325 CD2 PHE A 25 -8.294 -4.799 -10.543 1.00 0.00 C ATOM 326 CE1 PHE A 25 -6.284 -4.377 -12.447 1.00 0.00 C ATOM 327 CE2 PHE A 25 -8.562 -4.040 -11.688 1.00 0.00 C ATOM 328 CZ PHE A 25 -7.558 -3.827 -12.640 1.00 0.00 C ATOM 0 H PHE A 25 -5.186 -3.942 -8.864 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.484 -5.129 -7.395 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.819 -6.762 -9.282 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.534 -6.870 -8.935 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.035 -5.560 -11.156 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -9.069 -4.961 -9.808 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -5.509 -4.215 -13.181 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -9.545 -3.618 -11.837 1.00 0.00 H new ATOM 0 HZ PHE A 25 -7.765 -3.239 -13.522 1.00 0.00 H new ATOM 338 N ILE A 26 -4.233 -5.691 -7.295 1.00 0.00 N ATOM 339 CA ILE A 26 -3.143 -6.204 -6.465 1.00 0.00 C ATOM 340 C ILE A 26 -2.094 -5.112 -6.238 1.00 0.00 C ATOM 341 O ILE A 26 -0.905 -5.303 -6.491 1.00 0.00 O ATOM 342 CB ILE A 26 -2.496 -7.430 -7.131 1.00 0.00 C ATOM 343 CG1 ILE A 26 -2.545 -7.298 -8.664 1.00 0.00 C ATOM 344 CG2 ILE A 26 -3.246 -8.695 -6.707 1.00 0.00 C ATOM 345 CD1 ILE A 26 -1.786 -6.046 -9.119 1.00 0.00 C ATOM 0 H ILE A 26 -3.926 -5.201 -8.135 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.551 -6.506 -5.500 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.455 -7.492 -6.815 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.108 -8.183 -9.125 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.581 -7.244 -8.997 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.788 -9.565 -7.179 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.196 -8.802 -5.623 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.288 -8.621 -7.017 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.831 -5.968 -10.205 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.242 -5.162 -8.673 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.745 -6.116 -8.803 1.00 0.00 H new ATOM 357 N PRO A 27 -2.518 -3.974 -5.767 1.00 0.00 N ATOM 358 CA PRO A 27 -1.608 -2.825 -5.509 1.00 0.00 C ATOM 359 C PRO A 27 -0.680 -3.063 -4.322 1.00 0.00 C ATOM 360 O PRO A 27 -0.979 -3.859 -3.431 1.00 0.00 O ATOM 361 CB PRO A 27 -2.557 -1.669 -5.236 1.00 0.00 C ATOM 362 CG PRO A 27 -3.817 -2.294 -4.752 1.00 0.00 C ATOM 363 CD PRO A 27 -3.912 -3.649 -5.435 1.00 0.00 C ATOM 0 HA PRO A 27 -0.937 -2.645 -6.349 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.144 -0.990 -4.490 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.731 -1.083 -6.138 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.804 -2.405 -3.668 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.678 -1.673 -4.998 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.351 -4.399 -4.777 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.536 -3.604 -6.328 1.00 0.00 H new ATOM 371 N TYR A 28 0.449 -2.364 -4.327 1.00 0.00 N ATOM 372 CA TYR A 28 1.436 -2.492 -3.263 1.00 0.00 C ATOM 373 C TYR A 28 1.837 -1.129 -2.722 1.00 0.00 C ATOM 374 O TYR A 28 1.900 -0.148 -3.461 1.00 0.00 O ATOM 375 CB TYR A 28 2.672 -3.224 -3.788 1.00 0.00 C ATOM 376 CG TYR A 28 2.495 -4.711 -3.598 1.00 0.00 C ATOM 377 CD1 TYR A 28 1.564 -5.417 -4.371 1.00 0.00 C ATOM 378 CD2 TYR A 28 3.264 -5.384 -2.643 1.00 0.00 C ATOM 379 CE1 TYR A 28 1.408 -6.798 -4.186 1.00 0.00 C ATOM 380 CE2 TYR A 28 3.110 -6.761 -2.457 1.00 0.00 C ATOM 381 CZ TYR A 28 2.181 -7.470 -3.229 1.00 0.00 C ATOM 382 OH TYR A 28 2.028 -8.830 -3.047 1.00 0.00 O ATOM 0 H TYR A 28 0.704 -1.701 -5.059 1.00 0.00 H new ATOM 0 HA TYR A 28 0.989 -3.065 -2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.821 -2.997 -4.844 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.562 -2.882 -3.259 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.968 -4.899 -5.108 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.980 -4.838 -2.047 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.692 -7.345 -4.781 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.706 -7.277 -1.719 1.00 0.00 H new ATOM 0 HH TYR A 28 2.641 -9.137 -2.346 1.00 0.00 H new ATOM 392 N CYS A 29 2.120 -1.081 -1.427 1.00 0.00 N ATOM 393 CA CYS A 29 2.528 0.162 -0.799 1.00 0.00 C ATOM 394 C CYS A 29 3.997 0.438 -1.092 1.00 0.00 C ATOM 395 O CYS A 29 4.879 -0.309 -0.662 1.00 0.00 O ATOM 396 CB CYS A 29 2.304 0.085 0.715 1.00 0.00 C ATOM 397 SG CYS A 29 0.731 0.876 1.141 1.00 0.00 S ATOM 0 H CYS A 29 2.074 -1.883 -0.798 1.00 0.00 H new ATOM 0 HA CYS A 29 1.926 0.975 -1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.298 -0.956 1.039 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.123 0.577 1.239 1.00 0.00 H new ATOM 402 N GLU A 30 4.252 1.509 -1.835 1.00 0.00 N ATOM 403 CA GLU A 30 5.622 1.875 -2.181 1.00 0.00 C ATOM 404 C GLU A 30 5.805 3.386 -2.094 1.00 0.00 C ATOM 405 O GLU A 30 4.874 4.148 -2.348 1.00 0.00 O ATOM 406 CB GLU A 30 5.948 1.399 -3.598 1.00 0.00 C ATOM 407 CG GLU A 30 5.025 2.096 -4.596 1.00 0.00 C ATOM 408 CD GLU A 30 5.251 1.532 -5.994 1.00 0.00 C ATOM 409 OE1 GLU A 30 6.147 0.720 -6.146 1.00 0.00 O ATOM 410 OE2 GLU A 30 4.523 1.922 -6.894 1.00 0.00 O ATOM 0 H GLU A 30 3.537 2.134 -2.207 1.00 0.00 H new ATOM 0 HA GLU A 30 6.299 1.395 -1.474 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.989 1.618 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.825 0.318 -3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.985 1.956 -4.302 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.215 3.169 -4.592 1.00 0.00 H new ATOM 417 N LYS A 31 7.013 3.811 -1.740 1.00 0.00 N ATOM 418 CA LYS A 31 7.312 5.235 -1.628 1.00 0.00 C ATOM 419 C LYS A 31 7.154 5.922 -2.980 1.00 0.00 C ATOM 420 O LYS A 31 7.237 5.276 -4.024 1.00 0.00 O ATOM 421 CB LYS A 31 8.740 5.429 -1.111 1.00 0.00 C ATOM 422 CG LYS A 31 9.734 4.825 -2.107 1.00 0.00 C ATOM 423 CD LYS A 31 11.154 4.960 -1.554 1.00 0.00 C ATOM 424 CE LYS A 31 12.137 4.308 -2.526 1.00 0.00 C ATOM 425 NZ LYS A 31 12.094 5.028 -3.830 1.00 0.00 N ATOM 0 H LYS A 31 7.797 3.195 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 31 6.610 5.683 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.947 6.490 -0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.852 4.954 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.498 3.775 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 31 9.657 5.333 -3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 31 11.405 6.012 -1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 31 11.223 4.485 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.146 4.338 -2.115 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.882 3.258 -2.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.963 4.829 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.270 4.707 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.019 6.051 -3.659 1.00 0.00 H new ATOM 439 N TYR A 32 6.927 7.232 -2.951 1.00 0.00 N ATOM 440 CA TYR A 32 6.760 7.996 -4.184 1.00 0.00 C ATOM 441 C TYR A 32 7.686 9.208 -4.184 1.00 0.00 C ATOM 442 O TYR A 32 7.630 10.044 -3.280 1.00 0.00 O ATOM 443 CB TYR A 32 5.311 8.461 -4.314 1.00 0.00 C ATOM 444 CG TYR A 32 5.067 8.965 -5.714 1.00 0.00 C ATOM 445 CD1 TYR A 32 4.586 8.084 -6.688 1.00 0.00 C ATOM 446 CD2 TYR A 32 5.322 10.302 -6.041 1.00 0.00 C ATOM 447 CE1 TYR A 32 4.361 8.537 -7.993 1.00 0.00 C ATOM 448 CE2 TYR A 32 5.097 10.756 -7.347 1.00 0.00 C ATOM 449 CZ TYR A 32 4.615 9.875 -8.322 1.00 0.00 C ATOM 450 OH TYR A 32 4.393 10.323 -9.609 1.00 0.00 O ATOM 0 H TYR A 32 6.855 7.783 -2.096 1.00 0.00 H new ATOM 0 HA TYR A 32 7.013 7.355 -5.029 1.00 0.00 H new ATOM 0 HB2 TYR A 32 4.633 7.638 -4.089 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.105 9.250 -3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.388 7.053 -6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.691 10.982 -5.288 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.992 7.856 -8.746 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.296 11.787 -7.602 1.00 0.00 H new ATOM 0 HH TYR A 32 4.618 11.275 -9.667 1.00 0.00 H new ATOM 460 N ARG A 33 8.537 9.298 -5.199 1.00 0.00 N ATOM 461 CA ARG A 33 9.474 10.412 -5.304 1.00 0.00 C ATOM 462 C ARG A 33 8.752 11.678 -5.756 1.00 0.00 C ATOM 463 O ARG A 33 9.001 12.719 -5.170 1.00 0.00 O ATOM 464 CB ARG A 33 10.580 10.068 -6.303 1.00 0.00 C ATOM 465 CG ARG A 33 11.328 8.821 -5.825 1.00 0.00 C ATOM 466 CD ARG A 33 12.276 8.342 -6.924 1.00 0.00 C ATOM 467 NE ARG A 33 11.517 7.910 -8.092 1.00 0.00 N ATOM 468 CZ ARG A 33 12.130 7.521 -9.206 1.00 0.00 C ATOM 469 NH1 ARG A 33 11.429 7.138 -10.237 1.00 0.00 N ATOM 470 NH2 ARG A 33 13.434 7.520 -9.266 1.00 0.00 N ATOM 0 H ARG A 33 8.598 8.618 -5.957 1.00 0.00 H new ATOM 0 HA ARG A 33 9.913 10.589 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.152 9.893 -7.290 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.271 10.905 -6.400 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.890 9.046 -4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.619 8.033 -5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 33 12.958 9.146 -7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.887 7.519 -6.554 1.00 0.00 H new ATOM 0 HE ARG A 33 10.498 7.906 -8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.410 7.137 -10.189 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.900 6.840 -11.091 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.982 7.817 -8.459 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.905 7.222 -10.120 1.00 0.00 H new TER 484 ARG A 33