USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 332 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 GLY N :NH3+ -114:sc= 0.0862 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.136 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 82:sc= 0.143 USER MOD Single : A 5 THR OG1 : rot -110:sc= 0.421 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0538 K(o=-0.054,f=-1.2) USER MOD Single : A 11 SER OG : rot 69:sc= 0.458 USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= 2.52 (180deg=0.709) USER MOD Single : A 21 LYS NZ :NH3+ -179:sc= 0.745 (180deg=0.705) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.0699 F(o=-1.4!,f=-0.07) USER MOD Single : A 26 ASN : amide:sc= -4.35! C(o=-4.4!,f=-4.5!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 32 SER OG : rot -97:sc= 1.19 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -63:sc= 0.13 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0284 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.086 -10.246 3.179 1.00 0.00 N ATOM 2 CA GLY A 1 14.301 -9.572 1.878 1.00 0.00 C ATOM 3 C GLY A 1 15.460 -8.604 1.937 1.00 0.00 C ATOM 4 O GLY A 1 15.933 -8.268 3.025 1.00 0.00 O ATOM 0 H1 GLY A 1 14.289 -11.261 3.082 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.720 -9.833 3.893 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.098 -10.117 3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.489 -10.319 1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.395 -9.039 1.590 1.00 0.00 H new ATOM 10 N SER A 2 15.920 -8.157 0.776 1.00 0.00 N ATOM 11 CA SER A 2 17.046 -7.238 0.697 1.00 0.00 C ATOM 12 C SER A 2 16.638 -5.821 1.099 1.00 0.00 C ATOM 13 O SER A 2 15.453 -5.476 1.072 1.00 0.00 O ATOM 14 CB SER A 2 17.606 -7.238 -0.725 1.00 0.00 C ATOM 15 OG SER A 2 16.816 -8.052 -1.578 1.00 0.00 O ATOM 0 H SER A 2 15.528 -8.418 -0.129 1.00 0.00 H new ATOM 0 HA SER A 2 17.813 -7.574 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.633 -6.219 -1.110 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.633 -7.602 -0.716 1.00 0.00 H new ATOM 0 HG SER A 2 17.190 -8.037 -2.484 1.00 0.00 H new ATOM 21 N MET A 3 17.632 -5.013 1.467 1.00 0.00 N ATOM 22 CA MET A 3 17.425 -3.618 1.858 1.00 0.00 C ATOM 23 C MET A 3 16.553 -3.517 3.104 1.00 0.00 C ATOM 24 O MET A 3 15.339 -3.315 3.020 1.00 0.00 O ATOM 25 CB MET A 3 16.814 -2.803 0.712 1.00 0.00 C ATOM 26 CG MET A 3 17.415 -1.415 0.573 1.00 0.00 C ATOM 27 SD MET A 3 16.170 -0.110 0.586 1.00 0.00 S ATOM 28 CE MET A 3 16.777 0.939 -0.735 1.00 0.00 C ATOM 0 H MET A 3 18.608 -5.308 1.503 1.00 0.00 H new ATOM 0 HA MET A 3 18.404 -3.198 2.091 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.951 -3.346 -0.223 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.740 -2.712 0.873 1.00 0.00 H new ATOM 0 HG2 MET A 3 18.120 -1.246 1.387 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.982 -1.361 -0.356 1.00 0.00 H new ATOM 0 HE1 MET A 3 16.113 1.796 -0.854 1.00 0.00 H new ATOM 0 HE2 MET A 3 17.780 1.288 -0.490 1.00 0.00 H new ATOM 0 HE3 MET A 3 16.807 0.372 -1.665 1.00 0.00 H new ATOM 38 N SER A 4 17.187 -3.657 4.259 1.00 0.00 N ATOM 39 CA SER A 4 16.501 -3.581 5.536 1.00 0.00 C ATOM 40 C SER A 4 15.907 -2.190 5.751 1.00 0.00 C ATOM 41 O SER A 4 16.619 -1.236 6.064 1.00 0.00 O ATOM 42 CB SER A 4 17.487 -3.924 6.651 1.00 0.00 C ATOM 43 OG SER A 4 18.725 -4.360 6.103 1.00 0.00 O ATOM 0 H SER A 4 18.190 -3.826 4.335 1.00 0.00 H new ATOM 0 HA SER A 4 15.678 -4.296 5.546 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.649 -3.051 7.283 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.069 -4.704 7.287 1.00 0.00 H new ATOM 0 HG SER A 4 19.265 -3.581 5.854 1.00 0.00 H new ATOM 49 N THR A 5 14.603 -2.083 5.566 1.00 0.00 N ATOM 50 CA THR A 5 13.913 -0.818 5.725 1.00 0.00 C ATOM 51 C THR A 5 12.833 -0.935 6.793 1.00 0.00 C ATOM 52 O THR A 5 12.049 -1.882 6.788 1.00 0.00 O ATOM 53 CB THR A 5 13.275 -0.358 4.399 1.00 0.00 C ATOM 54 OG1 THR A 5 13.982 -0.926 3.285 1.00 0.00 O ATOM 55 CG2 THR A 5 13.289 1.161 4.291 1.00 0.00 C ATOM 0 H THR A 5 13.999 -2.862 5.304 1.00 0.00 H new ATOM 0 HA THR A 5 14.650 -0.076 6.031 1.00 0.00 H new ATOM 0 HB THR A 5 12.241 -0.701 4.384 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.479 -0.221 2.820 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.834 1.463 3.348 1.00 0.00 H new ATOM 0 HG22 THR A 5 12.725 1.590 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.318 1.519 4.329 1.00 0.00 H new ATOM 63 N LYS A 6 12.817 0.011 7.724 1.00 0.00 N ATOM 64 CA LYS A 6 11.778 0.057 8.742 1.00 0.00 C ATOM 65 C LYS A 6 10.482 0.574 8.127 1.00 0.00 C ATOM 66 O LYS A 6 9.382 0.237 8.568 1.00 0.00 O ATOM 67 CB LYS A 6 12.222 0.952 9.900 1.00 0.00 C ATOM 68 CG LYS A 6 11.263 0.958 11.076 1.00 0.00 C ATOM 69 CD LYS A 6 10.735 2.356 11.355 1.00 0.00 C ATOM 70 CE LYS A 6 9.476 2.315 12.202 1.00 0.00 C ATOM 71 NZ LYS A 6 9.687 2.932 13.537 1.00 0.00 N ATOM 0 H LYS A 6 13.511 0.755 7.794 1.00 0.00 H new ATOM 0 HA LYS A 6 11.605 -0.946 9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 6 13.202 0.623 10.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 12.339 1.972 9.534 1.00 0.00 H new ATOM 0 HG2 LYS A 6 10.429 0.287 10.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 11.769 0.575 11.962 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.500 2.940 11.866 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.525 2.862 10.413 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.672 2.838 11.683 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.156 1.281 12.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.804 2.884 14.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.437 2.418 14.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.968 3.926 13.419 1.00 0.00 H new ATOM 85 N ASN A 7 10.632 1.409 7.107 1.00 0.00 N ATOM 86 CA ASN A 7 9.497 1.895 6.338 1.00 0.00 C ATOM 87 C ASN A 7 9.282 0.990 5.132 1.00 0.00 C ATOM 88 O ASN A 7 10.158 0.198 4.784 1.00 0.00 O ATOM 89 CB ASN A 7 9.736 3.342 5.885 1.00 0.00 C ATOM 90 CG ASN A 7 8.506 3.965 5.250 1.00 0.00 C ATOM 91 OD1 ASN A 7 7.397 3.843 5.768 1.00 0.00 O ATOM 92 ND2 ASN A 7 8.693 4.633 4.124 1.00 0.00 N ATOM 0 H ASN A 7 11.535 1.765 6.793 1.00 0.00 H new ATOM 0 HA ASN A 7 8.605 1.879 6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.041 3.942 6.743 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.560 3.364 5.171 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.901 5.070 3.653 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.629 4.711 3.727 1.00 0.00 H new ATOM 99 N PHE A 8 8.126 1.100 4.502 1.00 0.00 N ATOM 100 CA PHE A 8 7.808 0.283 3.355 1.00 0.00 C ATOM 101 C PHE A 8 8.269 0.983 2.086 1.00 0.00 C ATOM 102 O PHE A 8 9.024 1.951 2.133 1.00 0.00 O ATOM 103 CB PHE A 8 6.297 0.015 3.292 1.00 0.00 C ATOM 104 CG PHE A 8 5.563 0.325 4.568 1.00 0.00 C ATOM 105 CD1 PHE A 8 5.525 -0.597 5.602 1.00 0.00 C ATOM 106 CD2 PHE A 8 4.916 1.539 4.734 1.00 0.00 C ATOM 107 CE1 PHE A 8 4.852 -0.314 6.775 1.00 0.00 C ATOM 108 CE2 PHE A 8 4.243 1.827 5.905 1.00 0.00 C ATOM 109 CZ PHE A 8 4.212 0.900 6.927 1.00 0.00 C ATOM 0 H PHE A 8 7.390 1.753 4.771 1.00 0.00 H new ATOM 0 HA PHE A 8 8.325 -0.673 3.446 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.867 0.609 2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 8 6.135 -1.033 3.038 1.00 0.00 H new ATOM 0 HD1 PHE A 8 6.027 -1.547 5.490 1.00 0.00 H new ATOM 0 HD2 PHE A 8 4.938 2.269 3.938 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.827 -1.042 7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 8 3.742 2.776 6.021 1.00 0.00 H new ATOM 0 HZ PHE A 8 3.688 1.124 7.844 1.00 0.00 H new ATOM 119 N ARG A 9 7.794 0.501 0.959 1.00 0.00 N ATOM 120 CA ARG A 9 8.114 1.106 -0.327 1.00 0.00 C ATOM 121 C ARG A 9 7.057 2.146 -0.678 1.00 0.00 C ATOM 122 O ARG A 9 6.512 2.156 -1.784 1.00 0.00 O ATOM 123 CB ARG A 9 8.200 0.044 -1.425 1.00 0.00 C ATOM 124 CG ARG A 9 9.292 -0.986 -1.197 1.00 0.00 C ATOM 125 CD ARG A 9 10.662 -0.439 -1.561 1.00 0.00 C ATOM 126 NE ARG A 9 11.735 -1.274 -1.026 1.00 0.00 N ATOM 127 CZ ARG A 9 12.400 -1.008 0.099 1.00 0.00 C ATOM 128 NH1 ARG A 9 12.181 0.126 0.758 1.00 0.00 N ATOM 129 NH2 ARG A 9 13.313 -1.857 0.548 1.00 0.00 N ATOM 0 H ARG A 9 7.181 -0.312 0.901 1.00 0.00 H new ATOM 0 HA ARG A 9 9.087 1.591 -0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.240 -0.468 -1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.372 0.537 -2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.289 -1.295 -0.152 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.085 -1.875 -1.793 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.754 -0.379 -2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.763 0.576 -1.176 1.00 0.00 H new ATOM 0 HE ARG A 9 11.992 -2.113 -1.546 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.501 0.799 0.404 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.693 0.323 1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.508 -2.716 0.033 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.821 -1.652 1.409 1.00 0.00 H new ATOM 143 N VAL A 10 6.779 3.018 0.278 1.00 0.00 N ATOM 144 CA VAL A 10 5.722 4.006 0.147 1.00 0.00 C ATOM 145 C VAL A 10 6.007 5.190 1.075 1.00 0.00 C ATOM 146 O VAL A 10 6.816 5.071 2.000 1.00 0.00 O ATOM 147 CB VAL A 10 4.339 3.372 0.456 1.00 0.00 C ATOM 148 CG1 VAL A 10 3.927 3.580 1.909 1.00 0.00 C ATOM 149 CG2 VAL A 10 3.281 3.909 -0.496 1.00 0.00 C ATOM 0 H VAL A 10 7.280 3.060 1.166 1.00 0.00 H new ATOM 0 HA VAL A 10 5.696 4.368 -0.881 1.00 0.00 H new ATOM 0 HB VAL A 10 4.429 2.297 0.302 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.954 3.120 2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.666 3.121 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.867 4.648 2.121 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.318 3.453 -0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.207 4.991 -0.385 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.559 3.668 -1.522 1.00 0.00 H new ATOM 159 N SER A 11 5.372 6.326 0.823 1.00 0.00 N ATOM 160 CA SER A 11 5.617 7.523 1.614 1.00 0.00 C ATOM 161 C SER A 11 4.569 7.689 2.718 1.00 0.00 C ATOM 162 O SER A 11 3.899 6.732 3.101 1.00 0.00 O ATOM 163 CB SER A 11 5.641 8.752 0.702 1.00 0.00 C ATOM 164 OG SER A 11 5.828 8.374 -0.656 1.00 0.00 O ATOM 0 H SER A 11 4.685 6.444 0.079 1.00 0.00 H new ATOM 0 HA SER A 11 6.588 7.420 2.099 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.707 9.304 0.804 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.443 9.423 1.010 1.00 0.00 H new ATOM 0 HG SER A 11 5.025 7.916 -0.981 1.00 0.00 H new ATOM 170 N ASP A 12 4.445 8.909 3.231 1.00 0.00 N ATOM 171 CA ASP A 12 3.540 9.194 4.341 1.00 0.00 C ATOM 172 C ASP A 12 2.079 9.181 3.900 1.00 0.00 C ATOM 173 O ASP A 12 1.246 8.504 4.504 1.00 0.00 O ATOM 174 CB ASP A 12 3.894 10.554 4.952 1.00 0.00 C ATOM 175 CG ASP A 12 2.736 11.207 5.686 1.00 0.00 C ATOM 176 OD1 ASP A 12 2.532 10.903 6.884 1.00 0.00 O ATOM 177 OD2 ASP A 12 2.040 12.042 5.074 1.00 0.00 O ATOM 0 H ASP A 12 4.963 9.721 2.894 1.00 0.00 H new ATOM 0 HA ASP A 12 3.662 8.409 5.087 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.727 10.427 5.643 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.235 11.221 4.161 1.00 0.00 H new ATOM 182 N GLY A 13 1.775 9.926 2.844 1.00 0.00 N ATOM 183 CA GLY A 13 0.397 10.069 2.410 1.00 0.00 C ATOM 184 C GLY A 13 -0.104 8.869 1.646 1.00 0.00 C ATOM 185 O GLY A 13 -1.214 8.384 1.874 1.00 0.00 O ATOM 0 H GLY A 13 2.457 10.434 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.238 10.230 3.281 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.309 10.956 1.783 1.00 0.00 H new ATOM 189 N ASP A 14 0.716 8.408 0.733 1.00 0.00 N ATOM 190 CA ASP A 14 0.413 7.237 -0.070 1.00 0.00 C ATOM 191 C ASP A 14 0.580 5.984 0.774 1.00 0.00 C ATOM 192 O ASP A 14 1.470 5.915 1.617 1.00 0.00 O ATOM 193 CB ASP A 14 1.312 7.172 -1.313 1.00 0.00 C ATOM 194 CG ASP A 14 2.719 7.700 -1.073 1.00 0.00 C ATOM 195 OD1 ASP A 14 2.863 8.885 -0.691 1.00 0.00 O ATOM 196 OD2 ASP A 14 3.691 6.938 -1.274 1.00 0.00 O ATOM 0 H ASP A 14 1.619 8.833 0.521 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.620 7.306 -0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.374 6.138 -1.653 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.850 7.745 -2.117 1.00 0.00 H new ATOM 201 N TRP A 15 -0.275 5.002 0.558 1.00 0.00 N ATOM 202 CA TRP A 15 -0.281 3.818 1.398 1.00 0.00 C ATOM 203 C TRP A 15 -0.277 2.549 0.560 1.00 0.00 C ATOM 204 O TRP A 15 -0.421 2.602 -0.662 1.00 0.00 O ATOM 205 CB TRP A 15 -1.497 3.836 2.337 1.00 0.00 C ATOM 206 CG TRP A 15 -2.830 3.801 1.634 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.417 4.811 0.927 1.00 0.00 C ATOM 208 CD2 TRP A 15 -3.747 2.696 1.591 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.639 4.403 0.448 1.00 0.00 N ATOM 210 CE2 TRP A 15 -4.862 3.107 0.837 1.00 0.00 C ATOM 211 CE3 TRP A 15 -3.730 1.398 2.113 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -5.951 2.266 0.600 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -4.801 0.563 1.874 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.902 0.999 1.122 1.00 0.00 C ATOM 0 H TRP A 15 -0.971 5.000 -0.188 1.00 0.00 H new ATOM 0 HA TRP A 15 0.628 3.826 1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.433 2.981 3.010 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.450 4.733 2.955 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.984 5.788 0.768 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.277 4.973 -0.107 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.888 1.054 2.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.802 2.602 0.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.792 -0.441 2.272 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.727 0.324 0.951 1.00 0.00 H new ATOM 225 N ILE A 16 -0.085 1.420 1.230 1.00 0.00 N ATOM 226 CA ILE A 16 -0.152 0.118 0.597 1.00 0.00 C ATOM 227 C ILE A 16 -1.224 -0.716 1.282 1.00 0.00 C ATOM 228 O ILE A 16 -1.544 -0.454 2.442 1.00 0.00 O ATOM 229 CB ILE A 16 1.199 -0.620 0.680 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.736 -0.609 2.113 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.206 0.001 -0.276 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.149 -1.977 2.608 1.00 0.00 C ATOM 0 H ILE A 16 0.121 1.386 2.228 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.396 0.262 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 16 1.041 -1.657 0.385 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.592 0.063 2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.971 -0.206 2.777 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.154 -0.533 -0.204 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.829 -0.066 -1.296 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.359 1.048 -0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.520 -1.897 3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.290 -2.647 2.585 1.00 0.00 H new ATOM 0 HD13 ILE A 16 2.936 -2.374 1.966 1.00 0.00 H new ATOM 243 N CYS A 17 -1.771 -1.698 0.559 1.00 0.00 N ATOM 244 CA CYS A 17 -2.828 -2.572 1.076 1.00 0.00 C ATOM 245 C CYS A 17 -2.563 -2.998 2.520 1.00 0.00 C ATOM 246 O CYS A 17 -1.418 -3.260 2.900 1.00 0.00 O ATOM 247 CB CYS A 17 -2.949 -3.820 0.197 1.00 0.00 C ATOM 248 SG CYS A 17 -4.657 -4.329 -0.190 1.00 0.00 S ATOM 0 H CYS A 17 -1.494 -1.909 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.758 -2.005 1.056 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.419 -3.640 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.444 -4.647 0.695 1.00 0.00 H new ATOM 253 N PRO A 18 -3.629 -3.096 3.340 1.00 0.00 N ATOM 254 CA PRO A 18 -3.506 -3.438 4.757 1.00 0.00 C ATOM 255 C PRO A 18 -2.897 -4.827 4.962 1.00 0.00 C ATOM 256 O PRO A 18 -2.356 -5.138 6.031 1.00 0.00 O ATOM 257 CB PRO A 18 -4.952 -3.399 5.271 1.00 0.00 C ATOM 258 CG PRO A 18 -5.689 -2.580 4.269 1.00 0.00 C ATOM 259 CD PRO A 18 -5.034 -2.884 2.954 1.00 0.00 C ATOM 0 HA PRO A 18 -2.843 -2.753 5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.372 -4.402 5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.007 -2.953 6.264 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.748 -2.839 4.251 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.625 -1.518 4.505 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.463 -3.768 2.482 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.141 -2.061 2.247 1.00 0.00 H new ATOM 267 N ASP A 19 -2.984 -5.658 3.927 1.00 0.00 N ATOM 268 CA ASP A 19 -2.419 -7.000 3.964 1.00 0.00 C ATOM 269 C ASP A 19 -1.127 -7.040 3.163 1.00 0.00 C ATOM 270 O ASP A 19 -0.971 -6.321 2.179 1.00 0.00 O ATOM 271 CB ASP A 19 -3.406 -8.033 3.414 1.00 0.00 C ATOM 272 CG ASP A 19 -3.154 -9.428 3.958 1.00 0.00 C ATOM 273 OD1 ASP A 19 -2.044 -9.690 4.470 1.00 0.00 O ATOM 274 OD2 ASP A 19 -4.063 -10.279 3.877 1.00 0.00 O ATOM 0 H ASP A 19 -3.444 -5.422 3.048 1.00 0.00 H new ATOM 0 HA ASP A 19 -2.210 -7.251 5.004 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.422 -7.728 3.663 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -3.337 -8.053 2.326 1.00 0.00 H new ATOM 279 N LYS A 20 -0.212 -7.900 3.572 1.00 0.00 N ATOM 280 CA LYS A 20 1.113 -7.939 2.975 1.00 0.00 C ATOM 281 C LYS A 20 1.149 -8.866 1.767 1.00 0.00 C ATOM 282 O LYS A 20 2.160 -8.944 1.067 1.00 0.00 O ATOM 283 CB LYS A 20 2.151 -8.367 4.010 1.00 0.00 C ATOM 284 CG LYS A 20 2.633 -7.222 4.889 1.00 0.00 C ATOM 285 CD LYS A 20 1.969 -7.249 6.257 1.00 0.00 C ATOM 286 CE LYS A 20 1.079 -6.036 6.475 1.00 0.00 C ATOM 287 NZ LYS A 20 -0.184 -6.391 7.179 1.00 0.00 N ATOM 0 H LYS A 20 -0.361 -8.582 4.316 1.00 0.00 H new ATOM 0 HA LYS A 20 1.356 -6.934 2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.724 -9.146 4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.006 -8.806 3.496 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.715 -7.284 5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.420 -6.272 4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.376 -8.158 6.355 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.734 -7.283 7.032 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.620 -5.289 7.056 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.843 -5.582 5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.953 -5.777 6.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.423 -7.384 6.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.059 -6.261 8.203 1.00 0.00 H new ATOM 301 N LYS A 21 0.048 -9.571 1.529 1.00 0.00 N ATOM 302 CA LYS A 21 -0.076 -10.421 0.347 1.00 0.00 C ATOM 303 C LYS A 21 -0.076 -9.558 -0.910 1.00 0.00 C ATOM 304 O LYS A 21 0.564 -9.883 -1.914 1.00 0.00 O ATOM 305 CB LYS A 21 -1.368 -11.243 0.405 1.00 0.00 C ATOM 306 CG LYS A 21 -1.478 -12.142 1.625 1.00 0.00 C ATOM 307 CD LYS A 21 -2.901 -12.648 1.814 1.00 0.00 C ATOM 308 CE LYS A 21 -3.054 -13.435 3.104 1.00 0.00 C ATOM 309 NZ LYS A 21 -2.803 -12.587 4.296 1.00 0.00 N ATOM 0 H LYS A 21 -0.771 -9.572 2.137 1.00 0.00 H new ATOM 0 HA LYS A 21 0.772 -11.105 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.220 -10.563 0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.436 -11.857 -0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.800 -12.989 1.517 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.164 -11.593 2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.589 -11.803 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.178 -13.278 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.060 -13.852 3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.360 -14.275 3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.900 -13.162 5.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.841 -12.195 4.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.493 -11.809 4.320 1.00 0.00 H new ATOM 323 N CYS A 22 -0.785 -8.445 -0.825 1.00 0.00 N ATOM 324 CA CYS A 22 -0.894 -7.500 -1.916 1.00 0.00 C ATOM 325 C CYS A 22 0.215 -6.468 -1.801 1.00 0.00 C ATOM 326 O CYS A 22 1.248 -6.570 -2.471 1.00 0.00 O ATOM 327 CB CYS A 22 -2.275 -6.842 -1.847 1.00 0.00 C ATOM 328 SG CYS A 22 -2.592 -5.451 -2.984 1.00 0.00 S ATOM 0 H CYS A 22 -1.304 -8.173 0.010 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.788 -8.002 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.025 -7.610 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.430 -6.488 -0.828 1.00 0.00 H new ATOM 333 N GLY A 23 0.006 -5.497 -0.923 1.00 0.00 N ATOM 334 CA GLY A 23 0.988 -4.453 -0.727 1.00 0.00 C ATOM 335 C GLY A 23 1.057 -3.536 -1.922 1.00 0.00 C ATOM 336 O GLY A 23 2.117 -2.997 -2.246 1.00 0.00 O ATOM 0 H GLY A 23 -0.829 -5.415 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.736 -3.876 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.967 -4.899 -0.551 1.00 0.00 H new ATOM 340 N ASN A 24 -0.073 -3.397 -2.600 1.00 0.00 N ATOM 341 CA ASN A 24 -0.179 -2.519 -3.753 1.00 0.00 C ATOM 342 C ASN A 24 0.059 -1.079 -3.342 1.00 0.00 C ATOM 343 O ASN A 24 -0.414 -0.648 -2.298 1.00 0.00 O ATOM 344 CB ASN A 24 -1.570 -2.645 -4.387 1.00 0.00 C ATOM 345 CG ASN A 24 -1.865 -1.547 -5.390 1.00 0.00 C ATOM 346 OD1 ASN A 24 -2.601 -0.533 -4.958 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -1.439 -1.612 -6.544 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.937 -3.887 -2.367 1.00 0.00 H new ATOM 0 HA ASN A 24 0.577 -2.813 -4.481 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.652 -3.613 -4.882 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.325 -2.624 -3.601 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.876 -2.411 -6.835 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -1.650 -0.867 -7.208 1.00 0.00 H new ATOM 354 N VAL A 25 0.786 -0.340 -4.159 1.00 0.00 N ATOM 355 CA VAL A 25 0.955 1.082 -3.923 1.00 0.00 C ATOM 356 C VAL A 25 -0.286 1.821 -4.394 1.00 0.00 C ATOM 357 O VAL A 25 -0.503 2.014 -5.593 1.00 0.00 O ATOM 358 CB VAL A 25 2.203 1.654 -4.628 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.441 1.393 -3.789 1.00 0.00 C ATOM 360 CG2 VAL A 25 2.368 1.071 -6.023 1.00 0.00 C ATOM 0 H VAL A 25 1.266 -0.697 -4.986 1.00 0.00 H new ATOM 0 HA VAL A 25 1.099 1.223 -2.852 1.00 0.00 H new ATOM 0 HB VAL A 25 2.069 2.730 -4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.316 1.800 -4.295 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.329 1.872 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.568 0.319 -3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.256 1.495 -6.492 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.475 -0.012 -5.955 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.491 1.311 -6.624 1.00 0.00 H new ATOM 370 N ASN A 26 -1.120 2.200 -3.443 1.00 0.00 N ATOM 371 CA ASN A 26 -2.390 2.832 -3.755 1.00 0.00 C ATOM 372 C ASN A 26 -2.182 4.298 -4.094 1.00 0.00 C ATOM 373 O ASN A 26 -1.178 4.895 -3.697 1.00 0.00 O ATOM 374 CB ASN A 26 -3.372 2.696 -2.585 1.00 0.00 C ATOM 375 CG ASN A 26 -3.456 1.277 -2.051 1.00 0.00 C ATOM 376 OD1 ASN A 26 -2.557 0.804 -1.372 1.00 0.00 O ATOM 377 ND2 ASN A 26 -4.549 0.593 -2.340 1.00 0.00 N ATOM 0 H ASN A 26 -0.941 2.081 -2.446 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.816 2.325 -4.621 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.067 3.365 -1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.362 3.017 -2.908 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.661 -0.360 -1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.281 1.018 -2.910 1.00 0.00 H new ATOM 384 N PHE A 27 -3.125 4.850 -4.853 1.00 0.00 N ATOM 385 CA PHE A 27 -3.114 6.259 -5.245 1.00 0.00 C ATOM 386 C PHE A 27 -2.788 7.169 -4.052 1.00 0.00 C ATOM 387 O PHE A 27 -1.648 7.598 -3.881 1.00 0.00 O ATOM 388 CB PHE A 27 -4.487 6.615 -5.839 1.00 0.00 C ATOM 389 CG PHE A 27 -4.605 8.011 -6.383 1.00 0.00 C ATOM 390 CD1 PHE A 27 -5.003 9.050 -5.562 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.336 8.279 -7.713 1.00 0.00 C ATOM 392 CE1 PHE A 27 -5.131 10.331 -6.051 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.460 9.561 -8.212 1.00 0.00 C ATOM 394 CZ PHE A 27 -4.859 10.587 -7.375 1.00 0.00 C ATOM 0 H PHE A 27 -3.924 4.330 -5.216 1.00 0.00 H new ATOM 0 HA PHE A 27 -2.335 6.417 -5.991 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.713 5.910 -6.639 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.246 6.477 -5.069 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -5.217 8.854 -4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -4.026 7.478 -8.368 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.444 11.132 -5.397 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.246 9.761 -9.252 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.957 11.591 -7.761 1.00 0.00 H new ATOM 404 N ALA A 28 -3.809 7.462 -3.252 1.00 0.00 N ATOM 405 CA ALA A 28 -3.678 8.278 -2.046 1.00 0.00 C ATOM 406 C ALA A 28 -5.047 8.431 -1.416 1.00 0.00 C ATOM 407 O ALA A 28 -5.316 7.897 -0.339 1.00 0.00 O ATOM 408 CB ALA A 28 -3.083 9.646 -2.351 1.00 0.00 C ATOM 0 H ALA A 28 -4.761 7.137 -3.423 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.997 7.779 -1.357 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.002 10.221 -1.429 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.093 9.523 -2.790 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.727 10.175 -3.053 1.00 0.00 H new ATOM 414 N ARG A 29 -5.924 9.137 -2.128 1.00 0.00 N ATOM 415 CA ARG A 29 -7.324 9.257 -1.738 1.00 0.00 C ATOM 416 C ARG A 29 -8.071 7.973 -2.093 1.00 0.00 C ATOM 417 O ARG A 29 -9.082 7.985 -2.795 1.00 0.00 O ATOM 418 CB ARG A 29 -7.977 10.465 -2.426 1.00 0.00 C ATOM 419 CG ARG A 29 -7.748 10.527 -3.928 1.00 0.00 C ATOM 420 CD ARG A 29 -8.730 11.466 -4.619 1.00 0.00 C ATOM 421 NE ARG A 29 -9.229 12.508 -3.721 1.00 0.00 N ATOM 422 CZ ARG A 29 -8.802 13.774 -3.734 1.00 0.00 C ATOM 423 NH1 ARG A 29 -7.881 14.166 -4.611 1.00 0.00 N ATOM 424 NH2 ARG A 29 -9.295 14.648 -2.868 1.00 0.00 N ATOM 0 H ARG A 29 -5.685 9.637 -2.984 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.376 9.412 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.050 10.442 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.592 11.379 -1.973 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.729 10.859 -4.126 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.845 9.527 -4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.243 11.931 -5.476 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.571 10.889 -5.005 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.947 12.252 -3.043 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.496 13.498 -5.279 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.560 15.134 -4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.000 14.354 -2.192 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.969 15.615 -2.878 1.00 0.00 H new ATOM 438 N ARG A 30 -7.539 6.864 -1.617 1.00 0.00 N ATOM 439 CA ARG A 30 -8.108 5.558 -1.879 1.00 0.00 C ATOM 440 C ARG A 30 -8.681 4.979 -0.602 1.00 0.00 C ATOM 441 O ARG A 30 -7.941 4.675 0.331 1.00 0.00 O ATOM 442 CB ARG A 30 -7.045 4.607 -2.433 1.00 0.00 C ATOM 443 CG ARG A 30 -6.771 4.787 -3.913 1.00 0.00 C ATOM 444 CD ARG A 30 -7.929 4.293 -4.766 1.00 0.00 C ATOM 445 NE ARG A 30 -7.816 4.762 -6.143 1.00 0.00 N ATOM 446 CZ ARG A 30 -8.252 5.951 -6.562 1.00 0.00 C ATOM 447 NH1 ARG A 30 -8.902 6.753 -5.724 1.00 0.00 N ATOM 448 NH2 ARG A 30 -8.047 6.336 -7.817 1.00 0.00 N ATOM 0 H ARG A 30 -6.700 6.844 -1.038 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.901 5.672 -2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.117 4.754 -1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.362 3.580 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.588 5.841 -4.123 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.864 4.246 -4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.954 3.203 -4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.870 4.638 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.378 4.144 -6.826 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.067 6.459 -4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.236 7.662 -6.044 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.554 5.721 -8.465 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.382 7.246 -8.132 1.00 0.00 H new ATOM 462 N THR A 31 -9.991 4.850 -0.550 1.00 0.00 N ATOM 463 CA THR A 31 -10.635 4.217 0.583 1.00 0.00 C ATOM 464 C THR A 31 -10.691 2.713 0.367 1.00 0.00 C ATOM 465 O THR A 31 -11.058 1.952 1.264 1.00 0.00 O ATOM 466 CB THR A 31 -12.048 4.781 0.796 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.428 5.570 -0.341 1.00 0.00 O ATOM 468 CG2 THR A 31 -12.099 5.635 2.051 1.00 0.00 C ATOM 0 H THR A 31 -10.629 5.174 -1.277 1.00 0.00 H new ATOM 0 HA THR A 31 -10.051 4.428 1.479 1.00 0.00 H new ATOM 0 HB THR A 31 -12.742 3.949 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 31 -13.330 5.928 -0.204 1.00 0.00 H new ATOM 0 HG21 THR A 31 -13.108 6.025 2.185 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.827 5.029 2.915 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.399 6.465 1.955 1.00 0.00 H new ATOM 476 N SER A 32 -10.316 2.306 -0.836 1.00 0.00 N ATOM 477 CA SER A 32 -10.199 0.907 -1.192 1.00 0.00 C ATOM 478 C SER A 32 -8.967 0.706 -2.073 1.00 0.00 C ATOM 479 O SER A 32 -8.534 1.639 -2.756 1.00 0.00 O ATOM 480 CB SER A 32 -11.463 0.436 -1.921 1.00 0.00 C ATOM 481 OG SER A 32 -12.632 1.021 -1.363 1.00 0.00 O ATOM 0 H SER A 32 -10.083 2.945 -1.596 1.00 0.00 H new ATOM 0 HA SER A 32 -10.088 0.314 -0.284 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.393 0.695 -2.977 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.535 -0.650 -1.863 1.00 0.00 H new ATOM 0 HG SER A 32 -13.036 0.398 -0.723 1.00 0.00 H new ATOM 487 N CYS A 33 -8.392 -0.495 -2.025 1.00 0.00 N ATOM 488 CA CYS A 33 -7.229 -0.838 -2.835 1.00 0.00 C ATOM 489 C CYS A 33 -7.472 -0.562 -4.312 1.00 0.00 C ATOM 490 O CYS A 33 -8.604 -0.604 -4.797 1.00 0.00 O ATOM 491 CB CYS A 33 -6.864 -2.314 -2.636 1.00 0.00 C ATOM 492 SG CYS A 33 -5.346 -2.870 -3.493 1.00 0.00 S ATOM 0 H CYS A 33 -8.719 -1.253 -1.426 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.401 -0.209 -2.507 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -6.747 -2.501 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -7.699 -2.926 -2.978 1.00 0.00 H new ATOM 497 N ASP A 34 -6.385 -0.297 -5.016 1.00 0.00 N ATOM 498 CA ASP A 34 -6.434 -0.048 -6.447 1.00 0.00 C ATOM 499 C ASP A 34 -6.395 -1.374 -7.191 1.00 0.00 C ATOM 500 O ASP A 34 -6.773 -1.463 -8.360 1.00 0.00 O ATOM 501 CB ASP A 34 -5.255 0.832 -6.879 1.00 0.00 C ATOM 502 CG ASP A 34 -5.572 2.315 -6.822 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.515 2.760 -7.514 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.867 3.050 -6.098 1.00 0.00 O ATOM 0 H ASP A 34 -5.448 -0.248 -4.615 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.359 0.476 -6.686 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.399 0.624 -6.237 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.964 0.567 -7.895 1.00 0.00 H new ATOM 509 N ARG A 35 -5.941 -2.410 -6.493 1.00 0.00 N ATOM 510 CA ARG A 35 -5.851 -3.744 -7.067 1.00 0.00 C ATOM 511 C ARG A 35 -6.978 -4.621 -6.536 1.00 0.00 C ATOM 512 O ARG A 35 -7.723 -5.232 -7.306 1.00 0.00 O ATOM 513 CB ARG A 35 -4.495 -4.375 -6.736 1.00 0.00 C ATOM 514 CG ARG A 35 -3.659 -4.708 -7.961 1.00 0.00 C ATOM 515 CD ARG A 35 -3.372 -6.201 -8.047 1.00 0.00 C ATOM 516 NE ARG A 35 -3.386 -6.679 -9.427 1.00 0.00 N ATOM 517 CZ ARG A 35 -4.474 -7.123 -10.054 1.00 0.00 C ATOM 518 NH1 ARG A 35 -5.615 -7.283 -9.390 1.00 0.00 N ATOM 519 NH2 ARG A 35 -4.407 -7.449 -11.336 1.00 0.00 N ATOM 0 H ARG A 35 -5.629 -2.348 -5.524 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.945 -3.664 -8.150 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.933 -3.693 -6.098 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.659 -5.286 -6.161 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.183 -4.384 -8.860 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.719 -4.157 -7.923 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.400 -6.410 -7.600 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.115 -6.748 -7.466 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.506 -6.672 -9.944 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.661 -7.065 -8.395 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.445 -7.623 -9.876 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.524 -7.360 -11.839 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.238 -7.789 -11.820 1.00 0.00 H new ATOM 533 N CYS A 36 -7.109 -4.666 -5.214 1.00 0.00 N ATOM 534 CA CYS A 36 -8.131 -5.480 -4.576 1.00 0.00 C ATOM 535 C CYS A 36 -9.489 -4.801 -4.616 1.00 0.00 C ATOM 536 O CYS A 36 -10.479 -5.372 -5.078 1.00 0.00 O ATOM 537 CB CYS A 36 -7.776 -5.737 -3.117 1.00 0.00 C ATOM 538 SG CYS A 36 -6.137 -6.467 -2.841 1.00 0.00 S ATOM 0 H CYS A 36 -6.518 -4.147 -4.565 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.178 -6.419 -5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -7.833 -4.794 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -8.528 -6.398 -2.687 1.00 0.00 H new ATOM 543 N GLY A 37 -9.518 -3.575 -4.125 1.00 0.00 N ATOM 544 CA GLY A 37 -10.773 -2.920 -3.845 1.00 0.00 C ATOM 545 C GLY A 37 -11.158 -3.127 -2.399 1.00 0.00 C ATOM 546 O GLY A 37 -12.302 -2.897 -2.003 1.00 0.00 O ATOM 0 H GLY A 37 -8.689 -3.019 -3.914 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.691 -1.854 -4.058 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -11.552 -3.316 -4.497 1.00 0.00 H new ATOM 550 N ARG A 38 -10.187 -3.589 -1.614 1.00 0.00 N ATOM 551 CA ARG A 38 -10.377 -3.805 -0.189 1.00 0.00 C ATOM 552 C ARG A 38 -10.227 -2.487 0.559 1.00 0.00 C ATOM 553 O ARG A 38 -9.418 -1.644 0.181 1.00 0.00 O ATOM 554 CB ARG A 38 -9.376 -4.841 0.330 1.00 0.00 C ATOM 555 CG ARG A 38 -10.025 -6.124 0.792 1.00 0.00 C ATOM 556 CD ARG A 38 -10.501 -6.942 -0.395 1.00 0.00 C ATOM 557 NE ARG A 38 -11.439 -7.978 0.003 1.00 0.00 N ATOM 558 CZ ARG A 38 -12.763 -7.824 0.010 1.00 0.00 C ATOM 559 NH1 ARG A 38 -13.304 -6.675 -0.374 1.00 0.00 N ATOM 560 NH2 ARG A 38 -13.545 -8.820 0.394 1.00 0.00 N ATOM 0 H ARG A 38 -9.252 -3.822 -1.950 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.383 -4.189 -0.018 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.659 -5.069 -0.459 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.813 -4.409 1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.315 -6.706 1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.868 -5.897 1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.975 -6.284 -1.123 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.643 -7.399 -0.889 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.061 -8.879 0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -12.706 -5.906 -0.676 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.318 -6.561 -0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.135 -9.707 0.685 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.558 -8.700 0.399 1.00 0.00 H new ATOM 574 N GLU A 39 -11.002 -2.322 1.616 1.00 0.00 N ATOM 575 CA GLU A 39 -11.100 -1.044 2.311 1.00 0.00 C ATOM 576 C GLU A 39 -9.821 -0.692 3.064 1.00 0.00 C ATOM 577 O GLU A 39 -9.141 -1.565 3.611 1.00 0.00 O ATOM 578 CB GLU A 39 -12.282 -1.070 3.276 1.00 0.00 C ATOM 579 CG GLU A 39 -13.591 -1.442 2.606 1.00 0.00 C ATOM 580 CD GLU A 39 -14.095 -0.351 1.691 1.00 0.00 C ATOM 581 OE1 GLU A 39 -14.633 0.656 2.201 1.00 0.00 O ATOM 582 OE2 GLU A 39 -13.962 -0.496 0.458 1.00 0.00 O ATOM 0 H GLU A 39 -11.578 -3.062 2.017 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.253 -0.273 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.075 -1.782 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.385 -0.090 3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -13.456 -2.360 2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.341 -1.649 3.369 1.00 0.00 H new ATOM 589 N LYS A 40 -9.508 0.600 3.072 1.00 0.00 N ATOM 590 CA LYS A 40 -8.370 1.134 3.810 1.00 0.00 C ATOM 591 C LYS A 40 -8.515 0.818 5.294 1.00 0.00 C ATOM 592 O LYS A 40 -9.351 1.396 5.985 1.00 0.00 O ATOM 593 CB LYS A 40 -8.279 2.651 3.600 1.00 0.00 C ATOM 594 CG LYS A 40 -6.968 3.263 4.068 1.00 0.00 C ATOM 595 CD LYS A 40 -7.089 4.770 4.242 1.00 0.00 C ATOM 596 CE LYS A 40 -6.302 5.523 3.177 1.00 0.00 C ATOM 597 NZ LYS A 40 -6.164 6.968 3.499 1.00 0.00 N ATOM 0 H LYS A 40 -10.039 1.308 2.565 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.456 0.669 3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.412 2.869 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.102 3.131 4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.670 2.809 5.013 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.183 3.041 3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.139 5.059 4.192 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.727 5.053 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.312 5.078 3.077 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.800 5.413 2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.622 7.441 2.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.108 7.400 3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.666 7.076 4.406 1.00 0.00 H new ATOM 611 N THR A 41 -7.710 -0.114 5.773 1.00 0.00 N ATOM 612 CA THR A 41 -7.786 -0.538 7.156 1.00 0.00 C ATOM 613 C THR A 41 -6.403 -0.516 7.795 1.00 0.00 C ATOM 614 O THR A 41 -5.398 -0.346 7.101 1.00 0.00 O ATOM 615 CB THR A 41 -8.377 -1.957 7.256 1.00 0.00 C ATOM 616 OG1 THR A 41 -8.221 -2.647 6.007 1.00 0.00 O ATOM 617 CG2 THR A 41 -9.851 -1.903 7.613 1.00 0.00 C ATOM 0 H THR A 41 -6.996 -0.591 5.222 1.00 0.00 H new ATOM 0 HA THR A 41 -8.437 0.156 7.688 1.00 0.00 H new ATOM 0 HB THR A 41 -7.840 -2.491 8.040 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.730 -2.182 5.311 1.00 0.00 H new ATOM 0 HG21 THR A 41 -10.247 -2.916 7.678 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.975 -1.403 8.573 1.00 0.00 H new ATOM 0 HG23 THR A 41 -10.392 -1.351 6.844 1.00 0.00 H new ATOM 625 N THR A 42 -6.354 -0.671 9.112 1.00 0.00 N ATOM 626 CA THR A 42 -5.090 -0.716 9.830 1.00 0.00 C ATOM 627 C THR A 42 -4.291 -1.963 9.449 1.00 0.00 C ATOM 628 O THR A 42 -3.207 -1.862 8.872 1.00 0.00 O ATOM 629 CB THR A 42 -5.329 -0.690 11.350 1.00 0.00 C ATOM 630 OG1 THR A 42 -6.512 0.076 11.636 1.00 0.00 O ATOM 631 CG2 THR A 42 -4.139 -0.092 12.083 1.00 0.00 C ATOM 0 H THR A 42 -7.178 -0.768 9.705 1.00 0.00 H new ATOM 0 HA THR A 42 -4.514 0.165 9.549 1.00 0.00 H new ATOM 0 HB THR A 42 -5.459 -1.715 11.696 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.666 0.091 12.604 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.337 -0.087 13.155 1.00 0.00 H new ATOM 0 HG22 THR A 42 -3.250 -0.689 11.881 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.976 0.929 11.739 1.00 0.00 H new ATOM 639 N GLY A 43 -4.844 -3.133 9.752 1.00 0.00 N ATOM 640 CA GLY A 43 -4.191 -4.377 9.396 1.00 0.00 C ATOM 641 C GLY A 43 -3.195 -4.842 10.443 1.00 0.00 C ATOM 642 O GLY A 43 -2.503 -4.025 11.053 1.00 0.00 O ATOM 0 H GLY A 43 -5.734 -3.241 10.238 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.946 -5.150 9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -3.677 -4.252 8.443 1.00 0.00 H new ATOM 646 N PRO A 44 -3.118 -6.157 10.684 1.00 0.00 N ATOM 647 CA PRO A 44 -2.147 -6.742 11.609 1.00 0.00 C ATOM 648 C PRO A 44 -0.751 -6.799 10.993 1.00 0.00 C ATOM 649 O PRO A 44 -0.544 -6.359 9.857 1.00 0.00 O ATOM 650 CB PRO A 44 -2.681 -8.165 11.856 1.00 0.00 C ATOM 651 CG PRO A 44 -4.008 -8.232 11.167 1.00 0.00 C ATOM 652 CD PRO A 44 -3.980 -7.182 10.095 1.00 0.00 C ATOM 0 HA PRO A 44 -2.047 -6.156 12.522 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.996 -8.914 11.458 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.785 -8.363 12.923 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -4.174 -9.220 10.739 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.821 -8.048 11.870 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.573 -7.567 9.160 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -4.976 -6.798 9.876 1.00 0.00 H new ATOM 660 N ILE A 45 0.200 -7.348 11.730 1.00 0.00 N ATOM 661 CA ILE A 45 1.564 -7.460 11.244 1.00 0.00 C ATOM 662 C ILE A 45 1.732 -8.740 10.436 1.00 0.00 C ATOM 663 O ILE A 45 1.806 -8.654 9.193 1.00 0.00 O ATOM 664 CB ILE A 45 2.588 -7.436 12.400 1.00 0.00 C ATOM 665 CG1 ILE A 45 2.380 -6.196 13.274 1.00 0.00 C ATOM 666 CG2 ILE A 45 4.011 -7.476 11.859 1.00 0.00 C ATOM 667 CD1 ILE A 45 2.464 -4.889 12.513 1.00 0.00 C ATOM 668 OXT ILE A 45 1.771 -9.834 11.044 1.00 0.00 O ATOM 0 H ILE A 45 0.052 -7.723 12.667 1.00 0.00 H new ATOM 0 HA ILE A 45 1.755 -6.597 10.606 1.00 0.00 H new ATOM 0 HB ILE A 45 2.432 -8.322 13.015 1.00 0.00 H new ATOM 0 HG12 ILE A 45 1.405 -6.263 13.756 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.128 -6.192 14.067 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.717 -7.458 12.690 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.155 -8.388 11.280 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.182 -6.610 11.219 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.306 -4.057 13.200 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.448 -4.798 12.053 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.698 -4.870 11.738 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.678 -4.761 -2.387 1.00 0.00 ZN