USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 337 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 Set 1.1: A 28 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc=-0.00786 USER MOD Single : A 1 GLU N :NH3+ 161:sc= -0.164 (180deg=-1.02) USER MOD Single : A 3 ASN : amide:sc= -0.33 K(o=-0.33,f=-2.6!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 4:sc= 0.234 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00209 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.09 K(o=-2.1,f=-6!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0652 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.261 -20.192 -21.274 1.00 0.00 N ATOM 2 CA GLU A 1 -2.733 -21.077 -20.198 1.00 0.00 C ATOM 3 C GLU A 1 -3.285 -20.622 -18.846 1.00 0.00 C ATOM 4 O GLU A 1 -2.585 -20.613 -17.853 1.00 0.00 O ATOM 5 CB GLU A 1 -1.204 -20.998 -20.179 1.00 0.00 C ATOM 6 CG GLU A 1 -0.765 -19.553 -20.425 1.00 0.00 C ATOM 7 CD GLU A 1 0.760 -19.463 -20.338 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.377 -20.472 -20.040 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.285 -18.387 -20.573 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.662 -20.279 -22.120 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.234 -20.473 -21.508 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.255 -19.205 -20.946 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.042 -22.105 -20.388 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.823 -21.347 -19.219 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.786 -21.652 -20.944 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.105 -19.220 -21.406 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.222 -18.892 -19.688 1.00 0.00 H new ATOM 18 N ASP A 2 -4.539 -20.253 -18.802 1.00 0.00 N ATOM 19 CA ASP A 2 -5.153 -19.795 -17.518 1.00 0.00 C ATOM 20 C ASP A 2 -4.151 -18.944 -16.735 1.00 0.00 C ATOM 21 O ASP A 2 -3.346 -19.453 -15.980 1.00 0.00 O ATOM 22 CB ASP A 2 -5.565 -21.007 -16.676 1.00 0.00 C ATOM 23 CG ASP A 2 -4.623 -22.179 -16.955 1.00 0.00 C ATOM 24 OD1 ASP A 2 -3.537 -22.186 -16.400 1.00 0.00 O ATOM 25 OD2 ASP A 2 -5.004 -23.050 -17.721 1.00 0.00 O ATOM 0 H ASP A 2 -5.168 -20.249 -19.605 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.035 -19.196 -17.742 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.537 -20.751 -15.617 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.591 -21.291 -16.909 1.00 0.00 H new ATOM 30 N ASN A 3 -4.193 -17.651 -16.909 1.00 0.00 N ATOM 31 CA ASN A 3 -3.244 -16.768 -16.175 1.00 0.00 C ATOM 32 C ASN A 3 -3.147 -17.222 -14.717 1.00 0.00 C ATOM 33 O ASN A 3 -2.083 -17.540 -14.226 1.00 0.00 O ATOM 34 CB ASN A 3 -3.749 -15.324 -16.226 1.00 0.00 C ATOM 35 CG ASN A 3 -2.618 -14.404 -16.688 1.00 0.00 C ATOM 36 OD1 ASN A 3 -1.467 -14.793 -16.696 1.00 0.00 O ATOM 37 ND2 ASN A 3 -2.899 -13.189 -17.077 1.00 0.00 N ATOM 0 H ASN A 3 -4.844 -17.168 -17.528 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.260 -16.827 -16.640 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.596 -15.248 -16.908 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.103 -15.016 -15.242 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.152 -12.567 -17.387 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.865 -12.862 -17.070 1.00 0.00 H new ATOM 44 N CYS A 4 -4.251 -17.255 -14.022 1.00 0.00 N ATOM 45 CA CYS A 4 -4.223 -17.689 -12.597 1.00 0.00 C ATOM 46 C CYS A 4 -4.368 -19.210 -12.525 1.00 0.00 C ATOM 47 O CYS A 4 -4.758 -19.852 -13.480 1.00 0.00 O ATOM 48 CB CYS A 4 -5.378 -17.030 -11.841 1.00 0.00 C ATOM 49 SG CYS A 4 -6.948 -17.539 -12.583 1.00 0.00 S ATOM 0 H CYS A 4 -5.172 -17.000 -14.380 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.277 -17.392 -12.145 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.350 -17.317 -10.790 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.280 -15.945 -11.878 1.00 0.00 H new ATOM 54 N ILE A 5 -4.059 -19.793 -11.399 1.00 0.00 N ATOM 55 CA ILE A 5 -4.179 -21.272 -11.268 1.00 0.00 C ATOM 56 C ILE A 5 -5.604 -21.631 -10.840 1.00 0.00 C ATOM 57 O ILE A 5 -5.931 -21.625 -9.670 1.00 0.00 O ATOM 58 CB ILE A 5 -3.190 -21.774 -10.215 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.867 -21.017 -10.354 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.943 -23.271 -10.422 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.880 -21.520 -9.298 1.00 0.00 C ATOM 0 H ILE A 5 -3.729 -19.309 -10.564 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.957 -21.740 -12.227 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.602 -21.606 -9.220 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.455 -21.164 -11.352 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.033 -19.947 -10.232 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.238 -23.631 -9.672 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.884 -23.812 -10.324 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.530 -23.438 -11.417 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.063 -20.982 -9.396 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.293 -21.351 -8.304 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.706 -22.586 -9.442 1.00 0.00 H new ATOM 73 N ALA A 6 -6.455 -21.946 -11.778 1.00 0.00 N ATOM 74 CA ALA A 6 -7.856 -22.305 -11.421 1.00 0.00 C ATOM 75 C ALA A 6 -7.970 -23.822 -11.246 1.00 0.00 C ATOM 76 O ALA A 6 -8.998 -24.334 -10.851 1.00 0.00 O ATOM 77 CB ALA A 6 -8.799 -21.850 -12.538 1.00 0.00 C ATOM 0 H ALA A 6 -6.241 -21.970 -12.775 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.129 -21.811 -10.488 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.824 -22.112 -12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.721 -20.770 -12.663 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.524 -22.343 -13.470 1.00 0.00 H new ATOM 83 N GLU A 7 -6.922 -24.544 -11.536 1.00 0.00 N ATOM 84 CA GLU A 7 -6.975 -26.026 -11.383 1.00 0.00 C ATOM 85 C GLU A 7 -6.928 -26.387 -9.897 1.00 0.00 C ATOM 86 O GLU A 7 -6.621 -25.564 -9.058 1.00 0.00 O ATOM 87 CB GLU A 7 -5.780 -26.657 -12.101 1.00 0.00 C ATOM 88 CG GLU A 7 -6.280 -27.532 -13.252 1.00 0.00 C ATOM 89 CD GLU A 7 -5.192 -27.642 -14.321 1.00 0.00 C ATOM 90 OE1 GLU A 7 -4.041 -27.403 -13.993 1.00 0.00 O ATOM 91 OE2 GLU A 7 -5.526 -27.963 -15.448 1.00 0.00 O ATOM 0 H GLU A 7 -6.033 -24.173 -11.872 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.900 -26.403 -11.819 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.119 -25.879 -12.482 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.197 -27.256 -11.402 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.542 -28.523 -12.882 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.185 -27.103 -13.682 1.00 0.00 H new ATOM 98 N ASP A 8 -7.231 -27.612 -9.564 1.00 0.00 N ATOM 99 CA ASP A 8 -7.202 -28.024 -8.133 1.00 0.00 C ATOM 100 C ASP A 8 -5.807 -28.542 -7.776 1.00 0.00 C ATOM 101 O ASP A 8 -5.200 -29.284 -8.522 1.00 0.00 O ATOM 102 CB ASP A 8 -8.233 -29.131 -7.901 1.00 0.00 C ATOM 103 CG ASP A 8 -9.626 -28.512 -7.770 1.00 0.00 C ATOM 104 OD1 ASP A 8 -9.706 -27.301 -7.658 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.589 -29.262 -7.782 1.00 0.00 O ATOM 0 H ASP A 8 -7.497 -28.345 -10.221 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.441 -27.166 -7.504 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.215 -29.839 -8.729 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.985 -29.690 -6.998 1.00 0.00 H new ATOM 110 N TYR A 9 -5.294 -28.156 -6.639 1.00 0.00 N ATOM 111 CA TYR A 9 -3.939 -28.625 -6.234 1.00 0.00 C ATOM 112 C TYR A 9 -2.895 -28.075 -7.208 1.00 0.00 C ATOM 113 O TYR A 9 -1.748 -28.476 -7.195 1.00 0.00 O ATOM 114 CB TYR A 9 -3.900 -30.154 -6.258 1.00 0.00 C ATOM 115 CG TYR A 9 -5.035 -30.707 -5.393 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.279 -30.942 -5.939 1.00 0.00 C ATOM 117 CD2 TYR A 9 -4.827 -30.982 -4.057 1.00 0.00 C ATOM 118 CE1 TYR A 9 -7.303 -31.443 -5.160 1.00 0.00 C ATOM 119 CE2 TYR A 9 -5.851 -31.483 -3.277 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.096 -31.718 -3.823 1.00 0.00 C ATOM 121 OH TYR A 9 -8.119 -32.219 -3.044 1.00 0.00 O ATOM 0 H TYR A 9 -5.755 -27.536 -5.973 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.719 -28.270 -5.227 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.000 -30.515 -7.282 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.939 -30.510 -5.887 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.454 -30.733 -6.984 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.856 -30.804 -3.618 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.273 -31.621 -5.600 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.676 -31.692 -2.232 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.797 -32.355 -2.129 1.00 0.00 H new ATOM 131 N GLY A 10 -3.283 -27.160 -8.053 1.00 0.00 N ATOM 132 CA GLY A 10 -2.311 -26.585 -9.025 1.00 0.00 C ATOM 133 C GLY A 10 -1.153 -25.936 -8.266 1.00 0.00 C ATOM 134 O GLY A 10 -1.353 -25.103 -7.403 1.00 0.00 O ATOM 0 H GLY A 10 -4.230 -26.786 -8.112 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.935 -27.367 -9.685 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.805 -25.846 -9.656 1.00 0.00 H new ATOM 138 N LYS A 11 0.058 -26.309 -8.577 1.00 0.00 N ATOM 139 CA LYS A 11 1.227 -25.712 -7.872 1.00 0.00 C ATOM 140 C LYS A 11 1.051 -24.196 -7.788 1.00 0.00 C ATOM 141 O LYS A 11 0.947 -23.516 -8.790 1.00 0.00 O ATOM 142 CB LYS A 11 2.509 -26.034 -8.643 1.00 0.00 C ATOM 143 CG LYS A 11 3.721 -25.769 -7.749 1.00 0.00 C ATOM 144 CD LYS A 11 4.951 -26.465 -8.335 1.00 0.00 C ATOM 145 CE LYS A 11 6.215 -25.901 -7.683 1.00 0.00 C ATOM 146 NZ LYS A 11 7.169 -27.012 -7.410 1.00 0.00 N ATOM 0 H LYS A 11 0.288 -27.002 -9.289 1.00 0.00 H new ATOM 0 HA LYS A 11 1.295 -26.127 -6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.501 -27.076 -8.964 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.568 -25.423 -9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.900 -24.697 -7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.529 -26.135 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.890 -27.540 -8.165 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.987 -26.315 -9.414 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.677 -25.163 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.961 -25.389 -6.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.029 -26.630 -6.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.726 -27.701 -6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.419 -27.482 -8.303 1.00 0.00 H new ATOM 160 N CYS A 12 1.018 -23.659 -6.599 1.00 0.00 N ATOM 161 CA CYS A 12 0.849 -22.187 -6.450 1.00 0.00 C ATOM 162 C CYS A 12 2.204 -21.541 -6.170 1.00 0.00 C ATOM 163 O CYS A 12 3.240 -22.167 -6.284 1.00 0.00 O ATOM 164 CB CYS A 12 -0.100 -21.896 -5.287 1.00 0.00 C ATOM 165 SG CYS A 12 0.614 -22.539 -3.752 1.00 0.00 S ATOM 0 H CYS A 12 1.101 -24.177 -5.724 1.00 0.00 H new ATOM 0 HA CYS A 12 0.434 -21.778 -7.371 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.269 -20.823 -5.201 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.070 -22.357 -5.471 1.00 0.00 H new ATOM 170 N THR A 13 2.204 -20.291 -5.802 1.00 0.00 N ATOM 171 CA THR A 13 3.490 -19.597 -5.511 1.00 0.00 C ATOM 172 C THR A 13 3.268 -18.559 -4.410 1.00 0.00 C ATOM 173 O THR A 13 2.466 -17.658 -4.544 1.00 0.00 O ATOM 174 CB THR A 13 3.991 -18.897 -6.778 1.00 0.00 C ATOM 175 OG1 THR A 13 4.447 -19.870 -7.706 1.00 0.00 O ATOM 176 CG2 THR A 13 5.139 -17.952 -6.420 1.00 0.00 C ATOM 0 H THR A 13 1.368 -19.718 -5.690 1.00 0.00 H new ATOM 0 HA THR A 13 4.231 -20.326 -5.182 1.00 0.00 H new ATOM 0 HB THR A 13 3.178 -18.324 -7.223 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.276 -20.767 -7.350 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.495 -17.454 -7.322 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.787 -17.205 -5.708 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.954 -18.522 -5.974 1.00 0.00 H new ATOM 184 N TRP A 14 3.973 -18.681 -3.318 1.00 0.00 N ATOM 185 CA TRP A 14 3.802 -17.702 -2.208 1.00 0.00 C ATOM 186 C TRP A 14 4.360 -16.342 -2.635 1.00 0.00 C ATOM 187 O TRP A 14 5.539 -16.077 -2.510 1.00 0.00 O ATOM 188 CB TRP A 14 4.552 -18.198 -0.971 1.00 0.00 C ATOM 189 CG TRP A 14 3.728 -19.286 -0.280 1.00 0.00 C ATOM 190 CD1 TRP A 14 3.493 -20.510 -0.782 1.00 0.00 C ATOM 191 CD2 TRP A 14 3.135 -19.159 0.904 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.740 -21.093 0.152 1.00 0.00 N ATOM 193 CE2 TRP A 14 2.468 -20.322 1.238 1.00 0.00 C ATOM 194 CE3 TRP A 14 3.113 -18.081 1.766 1.00 0.00 C ATOM 195 CZ2 TRP A 14 1.781 -20.406 2.431 1.00 0.00 C ATOM 196 CZ3 TRP A 14 2.425 -18.165 2.959 1.00 0.00 C ATOM 197 CH2 TRP A 14 1.759 -19.327 3.292 1.00 0.00 C ATOM 0 H TRP A 14 4.659 -19.416 -3.147 1.00 0.00 H new ATOM 0 HA TRP A 14 2.742 -17.600 -1.973 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.527 -18.592 -1.257 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.731 -17.371 -0.284 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.833 -20.924 -1.720 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.394 -22.048 0.058 1.00 0.00 H new ATOM 0 HE3 TRP A 14 3.635 -17.172 1.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.260 -21.316 2.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.408 -17.321 3.633 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.221 -19.392 4.226 1.00 0.00 H new ATOM 208 N GLY A 15 3.521 -15.478 -3.138 1.00 0.00 N ATOM 209 CA GLY A 15 4.004 -14.137 -3.573 1.00 0.00 C ATOM 210 C GLY A 15 4.091 -14.098 -5.100 1.00 0.00 C ATOM 211 O GLY A 15 4.689 -13.210 -5.674 1.00 0.00 O ATOM 0 H GLY A 15 2.523 -15.643 -3.266 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.326 -13.361 -3.217 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.982 -13.931 -3.137 1.00 0.00 H new ATOM 215 N GLY A 16 3.497 -15.053 -5.763 1.00 0.00 N ATOM 216 CA GLY A 16 3.547 -15.068 -7.252 1.00 0.00 C ATOM 217 C GLY A 16 2.133 -15.250 -7.810 1.00 0.00 C ATOM 218 O GLY A 16 1.286 -14.390 -7.670 1.00 0.00 O ATOM 0 H GLY A 16 2.980 -15.823 -5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.978 -14.137 -7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.192 -15.876 -7.596 1.00 0.00 H new ATOM 222 N THR A 17 1.871 -16.362 -8.441 1.00 0.00 N ATOM 223 CA THR A 17 0.512 -16.596 -9.005 1.00 0.00 C ATOM 224 C THR A 17 -0.368 -17.282 -7.958 1.00 0.00 C ATOM 225 O THR A 17 -0.417 -18.492 -7.871 1.00 0.00 O ATOM 226 CB THR A 17 0.621 -17.490 -10.243 1.00 0.00 C ATOM 227 OG1 THR A 17 1.901 -17.321 -10.836 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.465 -17.106 -11.249 1.00 0.00 C ATOM 0 H THR A 17 2.539 -17.118 -8.590 1.00 0.00 H new ATOM 0 HA THR A 17 0.066 -15.641 -9.282 1.00 0.00 H new ATOM 0 HB THR A 17 0.490 -18.532 -9.952 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.973 -17.894 -11.628 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.387 -17.743 -12.130 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.446 -17.237 -10.793 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.337 -16.064 -11.542 1.00 0.00 H new ATOM 236 N LYS A 18 -1.064 -16.518 -7.162 1.00 0.00 N ATOM 237 CA LYS A 18 -1.938 -17.129 -6.122 1.00 0.00 C ATOM 238 C LYS A 18 -3.187 -17.701 -6.796 1.00 0.00 C ATOM 239 O LYS A 18 -3.585 -17.269 -7.860 1.00 0.00 O ATOM 240 CB LYS A 18 -2.305 -16.060 -5.079 1.00 0.00 C ATOM 241 CG LYS A 18 -3.668 -16.343 -4.436 1.00 0.00 C ATOM 242 CD LYS A 18 -4.757 -15.575 -5.188 1.00 0.00 C ATOM 243 CE LYS A 18 -4.961 -14.208 -4.530 1.00 0.00 C ATOM 244 NZ LYS A 18 -5.005 -13.152 -5.580 1.00 0.00 N ATOM 0 H LYS A 18 -1.065 -15.498 -7.187 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.419 -17.940 -5.611 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.537 -16.027 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.323 -15.079 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.879 -17.412 -4.461 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.656 -16.045 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.473 -15.449 -6.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.689 -16.139 -5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.888 -14.204 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.151 -14.005 -3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.144 -12.223 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.110 -13.151 -6.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.792 -13.343 -6.232 1.00 0.00 H new ATOM 258 N CYS A 19 -3.796 -18.676 -6.182 1.00 0.00 N ATOM 259 CA CYS A 19 -5.024 -19.299 -6.763 1.00 0.00 C ATOM 260 C CYS A 19 -5.897 -18.229 -7.425 1.00 0.00 C ATOM 261 O CYS A 19 -5.941 -17.095 -6.993 1.00 0.00 O ATOM 262 CB CYS A 19 -5.818 -19.989 -5.651 1.00 0.00 C ATOM 263 SG CYS A 19 -6.091 -21.724 -6.092 1.00 0.00 S ATOM 0 H CYS A 19 -3.494 -19.074 -5.293 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.730 -20.031 -7.515 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.276 -19.923 -4.708 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.773 -19.485 -5.505 1.00 0.00 H new ATOM 268 N CYS A 20 -6.589 -18.582 -8.474 1.00 0.00 N ATOM 269 CA CYS A 20 -7.459 -17.588 -9.165 1.00 0.00 C ATOM 270 C CYS A 20 -8.231 -16.775 -8.124 1.00 0.00 C ATOM 271 O CYS A 20 -7.762 -15.763 -7.642 1.00 0.00 O ATOM 272 CB CYS A 20 -8.447 -18.321 -10.076 1.00 0.00 C ATOM 273 SG CYS A 20 -7.549 -19.095 -11.443 1.00 0.00 S ATOM 0 H CYS A 20 -6.589 -19.517 -8.883 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.841 -16.918 -9.763 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.989 -19.078 -9.508 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.188 -17.622 -10.463 1.00 0.00 H new ATOM 278 N ARG A 21 -9.413 -17.208 -7.776 1.00 0.00 N ATOM 279 CA ARG A 21 -10.215 -16.463 -6.768 1.00 0.00 C ATOM 280 C ARG A 21 -9.309 -16.028 -5.615 1.00 0.00 C ATOM 281 O ARG A 21 -8.918 -14.883 -5.516 1.00 0.00 O ATOM 282 CB ARG A 21 -11.328 -17.367 -6.233 1.00 0.00 C ATOM 283 CG ARG A 21 -12.274 -17.742 -7.376 1.00 0.00 C ATOM 284 CD ARG A 21 -12.918 -16.476 -7.943 1.00 0.00 C ATOM 285 NE ARG A 21 -12.636 -16.388 -9.404 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.470 -15.222 -9.968 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.927 -14.145 -9.389 1.00 0.00 N ATOM 288 NH2 ARG A 21 -11.847 -15.134 -11.111 1.00 0.00 N ATOM 0 H ARG A 21 -9.857 -18.047 -8.148 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.656 -15.582 -7.233 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.900 -18.267 -5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.879 -16.855 -5.444 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.725 -18.265 -8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.044 -18.424 -7.016 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -13.994 -16.493 -7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.527 -15.596 -7.432 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.573 -17.239 -9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.414 -14.214 -8.495 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.797 -13.235 -9.830 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.490 -15.976 -11.563 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.717 -14.224 -11.552 1.00 0.00 H new ATOM 302 N GLY A 22 -8.974 -16.937 -4.745 1.00 0.00 N ATOM 303 CA GLY A 22 -8.094 -16.582 -3.598 1.00 0.00 C ATOM 304 C GLY A 22 -8.136 -17.700 -2.555 1.00 0.00 C ATOM 305 O GLY A 22 -8.995 -17.726 -1.696 1.00 0.00 O ATOM 0 H GLY A 22 -9.272 -17.912 -4.778 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.071 -16.432 -3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.421 -15.643 -3.152 1.00 0.00 H new ATOM 309 N ARG A 23 -7.217 -18.624 -2.622 1.00 0.00 N ATOM 310 CA ARG A 23 -7.209 -19.737 -1.632 1.00 0.00 C ATOM 311 C ARG A 23 -5.774 -19.992 -1.159 1.00 0.00 C ATOM 312 O ARG A 23 -4.836 -19.813 -1.910 1.00 0.00 O ATOM 313 CB ARG A 23 -7.764 -21.006 -2.285 1.00 0.00 C ATOM 314 CG ARG A 23 -8.952 -20.642 -3.179 1.00 0.00 C ATOM 315 CD ARG A 23 -9.514 -21.912 -3.822 1.00 0.00 C ATOM 316 NE ARG A 23 -10.924 -22.109 -3.382 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.828 -21.211 -3.665 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.072 -20.900 -4.909 1.00 0.00 N ATOM 319 NH2 ARG A 23 -12.488 -20.624 -2.704 1.00 0.00 N ATOM 0 H ARG A 23 -6.473 -18.656 -3.319 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.830 -19.466 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.988 -21.494 -2.874 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.076 -21.716 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.725 -20.146 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.638 -19.939 -3.951 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.468 -21.833 -4.908 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.910 -22.774 -3.539 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.183 -22.946 -2.859 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.556 -21.359 -5.660 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.778 -20.198 -5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.297 -20.867 -1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.194 -19.922 -2.925 1.00 0.00 H new ATOM 333 N PRO A 24 -5.648 -20.402 0.079 1.00 0.00 N ATOM 334 CA PRO A 24 -4.334 -20.690 0.683 1.00 0.00 C ATOM 335 C PRO A 24 -3.650 -21.844 -0.057 1.00 0.00 C ATOM 336 O PRO A 24 -4.107 -22.289 -1.090 1.00 0.00 O ATOM 337 CB PRO A 24 -4.647 -21.092 2.131 1.00 0.00 C ATOM 338 CG PRO A 24 -6.188 -21.063 2.306 1.00 0.00 C ATOM 339 CD PRO A 24 -6.802 -20.606 0.974 1.00 0.00 C ATOM 0 HA PRO A 24 -3.659 -19.836 0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.257 -22.087 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.170 -20.405 2.830 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.560 -22.050 2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.469 -20.382 3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.485 -21.356 0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.375 -19.687 1.097 1.00 0.00 H new ATOM 347 N CYS A 25 -2.559 -22.329 0.468 1.00 0.00 N ATOM 348 CA CYS A 25 -1.844 -23.453 -0.201 1.00 0.00 C ATOM 349 C CYS A 25 -1.280 -24.398 0.861 1.00 0.00 C ATOM 350 O CYS A 25 -1.004 -24.000 1.975 1.00 0.00 O ATOM 351 CB CYS A 25 -0.699 -22.897 -1.051 1.00 0.00 C ATOM 352 SG CYS A 25 -0.954 -23.364 -2.782 1.00 0.00 S ATOM 0 H CYS A 25 -2.131 -21.996 1.332 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.538 -23.997 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.656 -21.812 -0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.255 -23.285 -0.695 1.00 0.00 H new ATOM 357 N ARG A 26 -1.104 -25.648 0.526 1.00 0.00 N ATOM 358 CA ARG A 26 -0.558 -26.615 1.519 1.00 0.00 C ATOM 359 C ARG A 26 0.753 -27.203 0.994 1.00 0.00 C ATOM 360 O ARG A 26 0.855 -27.595 -0.151 1.00 0.00 O ATOM 361 CB ARG A 26 -1.570 -27.741 1.742 1.00 0.00 C ATOM 362 CG ARG A 26 -1.938 -28.369 0.396 1.00 0.00 C ATOM 363 CD ARG A 26 -3.091 -29.355 0.591 1.00 0.00 C ATOM 364 NE ARG A 26 -2.545 -30.731 0.760 1.00 0.00 N ATOM 365 CZ ARG A 26 -2.702 -31.616 -0.186 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.296 -31.355 -1.398 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.265 -32.764 0.081 1.00 0.00 N ATOM 0 H ARG A 26 -1.315 -26.040 -0.392 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.372 -26.101 2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.149 -28.497 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.463 -27.351 2.230 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.225 -27.593 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.074 -28.882 -0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.679 -29.076 1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.762 -29.321 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.048 -30.981 1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.856 -30.459 -1.606 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.419 -32.047 -2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.582 -32.968 1.029 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.388 -33.456 -0.658 1.00 0.00 H new ATOM 381 N CYS A 27 1.758 -27.267 1.825 1.00 0.00 N ATOM 382 CA CYS A 27 3.062 -27.830 1.374 1.00 0.00 C ATOM 383 C CYS A 27 3.344 -29.132 2.125 1.00 0.00 C ATOM 384 O CYS A 27 2.502 -29.646 2.834 1.00 0.00 O ATOM 385 CB CYS A 27 4.177 -26.823 1.663 1.00 0.00 C ATOM 386 SG CYS A 27 4.631 -25.968 0.131 1.00 0.00 S ATOM 0 H CYS A 27 1.732 -26.954 2.795 1.00 0.00 H new ATOM 0 HA CYS A 27 3.020 -28.031 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.846 -26.102 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.045 -27.335 2.077 1.00 0.00 H new ATOM 391 N SER A 28 4.524 -29.669 1.977 1.00 0.00 N ATOM 392 CA SER A 28 4.861 -30.937 2.683 1.00 0.00 C ATOM 393 C SER A 28 5.413 -30.618 4.074 1.00 0.00 C ATOM 394 O SER A 28 6.081 -31.427 4.688 1.00 0.00 O ATOM 395 CB SER A 28 5.916 -31.702 1.879 1.00 0.00 C ATOM 396 OG SER A 28 5.384 -32.048 0.609 1.00 0.00 O ATOM 0 H SER A 28 5.270 -29.284 1.397 1.00 0.00 H new ATOM 0 HA SER A 28 3.963 -31.547 2.781 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.810 -31.090 1.756 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.217 -32.601 2.416 1.00 0.00 H new ATOM 0 HG SER A 28 6.059 -32.536 0.093 1.00 0.00 H new ATOM 402 N MET A 29 5.141 -29.445 4.578 1.00 0.00 N ATOM 403 CA MET A 29 5.651 -29.077 5.929 1.00 0.00 C ATOM 404 C MET A 29 7.165 -28.864 5.864 1.00 0.00 C ATOM 405 O MET A 29 7.815 -28.654 6.868 1.00 0.00 O ATOM 406 CB MET A 29 5.337 -30.204 6.915 1.00 0.00 C ATOM 407 CG MET A 29 4.453 -29.664 8.040 1.00 0.00 C ATOM 408 SD MET A 29 2.969 -30.690 8.186 1.00 0.00 S ATOM 409 CE MET A 29 2.393 -30.031 9.769 1.00 0.00 C ATOM 0 H MET A 29 4.588 -28.726 4.112 1.00 0.00 H new ATOM 0 HA MET A 29 5.170 -28.157 6.261 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.831 -31.021 6.401 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.261 -30.610 7.327 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.003 -29.665 8.981 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.175 -28.630 7.834 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.469 -30.533 10.058 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.152 -30.202 10.532 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.210 -28.961 9.673 1.00 0.00 H new ATOM 419 N ILE A 30 7.732 -28.917 4.689 1.00 0.00 N ATOM 420 CA ILE A 30 9.204 -28.716 4.564 1.00 0.00 C ATOM 421 C ILE A 30 9.489 -27.758 3.406 1.00 0.00 C ATOM 422 O ILE A 30 10.606 -27.646 2.942 1.00 0.00 O ATOM 423 CB ILE A 30 9.879 -30.061 4.294 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.958 -30.934 3.439 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.158 -30.767 5.623 1.00 0.00 C ATOM 426 CD1 ILE A 30 9.799 -31.771 2.472 1.00 0.00 C ATOM 0 H ILE A 30 7.241 -29.090 3.812 1.00 0.00 H new ATOM 0 HA ILE A 30 9.595 -28.293 5.489 1.00 0.00 H new ATOM 0 HB ILE A 30 10.817 -29.895 3.764 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.362 -31.586 4.077 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.260 -30.308 2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 30 10.639 -31.726 5.431 1.00 0.00 H new ATOM 0 HG22 ILE A 30 10.815 -30.147 6.234 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.219 -30.931 6.152 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.142 -32.393 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.375 -31.110 1.825 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.479 -32.407 3.038 1.00 0.00 H new ATOM 438 N GLY A 31 8.488 -27.065 2.938 1.00 0.00 N ATOM 439 CA GLY A 31 8.702 -26.113 1.811 1.00 0.00 C ATOM 440 C GLY A 31 9.288 -26.863 0.612 1.00 0.00 C ATOM 441 O GLY A 31 10.489 -26.944 0.446 1.00 0.00 O ATOM 0 H GLY A 31 7.531 -27.116 3.287 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.758 -25.643 1.534 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.377 -25.314 2.119 1.00 0.00 H new ATOM 445 N THR A 32 8.450 -27.410 -0.224 1.00 0.00 N ATOM 446 CA THR A 32 8.958 -28.153 -1.412 1.00 0.00 C ATOM 447 C THR A 32 7.944 -28.046 -2.552 1.00 0.00 C ATOM 448 O THR A 32 8.267 -27.633 -3.647 1.00 0.00 O ATOM 449 CB THR A 32 9.161 -29.625 -1.046 1.00 0.00 C ATOM 450 OG1 THR A 32 8.183 -30.014 -0.092 1.00 0.00 O ATOM 451 CG2 THR A 32 10.558 -29.822 -0.455 1.00 0.00 C ATOM 0 H THR A 32 7.434 -27.375 -0.136 1.00 0.00 H new ATOM 0 HA THR A 32 9.908 -27.724 -1.729 1.00 0.00 H new ATOM 0 HB THR A 32 9.060 -30.237 -1.942 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.311 -30.957 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.699 -30.871 -0.196 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.308 -29.526 -1.188 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.664 -29.210 0.440 1.00 0.00 H new ATOM 459 N ASN A 33 6.717 -28.417 -2.303 1.00 0.00 N ATOM 460 CA ASN A 33 5.683 -28.338 -3.373 1.00 0.00 C ATOM 461 C ASN A 33 4.347 -27.910 -2.760 1.00 0.00 C ATOM 462 O ASN A 33 3.666 -28.692 -2.127 1.00 0.00 O ATOM 463 CB ASN A 33 5.525 -29.710 -4.031 1.00 0.00 C ATOM 464 CG ASN A 33 6.866 -30.151 -4.623 1.00 0.00 C ATOM 465 OD1 ASN A 33 7.799 -30.434 -3.899 1.00 0.00 O ATOM 466 ND2 ASN A 33 7.001 -30.222 -5.920 1.00 0.00 N ATOM 0 H ASN A 33 6.387 -28.771 -1.405 1.00 0.00 H new ATOM 0 HA ASN A 33 5.990 -27.608 -4.122 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.182 -30.439 -3.297 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.768 -29.665 -4.813 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.890 -30.515 -6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.217 -29.984 -6.528 1.00 0.00 H new ATOM 473 N CYS A 34 3.966 -26.675 -2.944 1.00 0.00 N ATOM 474 CA CYS A 34 2.674 -26.201 -2.373 1.00 0.00 C ATOM 475 C CYS A 34 1.576 -26.324 -3.431 1.00 0.00 C ATOM 476 O CYS A 34 1.745 -25.920 -4.564 1.00 0.00 O ATOM 477 CB CYS A 34 2.809 -24.739 -1.947 1.00 0.00 C ATOM 478 SG CYS A 34 3.125 -24.655 -0.167 1.00 0.00 S ATOM 0 H CYS A 34 4.494 -25.974 -3.465 1.00 0.00 H new ATOM 0 HA CYS A 34 2.415 -26.809 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.623 -24.263 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.898 -24.192 -2.192 1.00 0.00 H new ATOM 483 N GLU A 35 0.451 -26.879 -3.071 1.00 0.00 N ATOM 484 CA GLU A 35 -0.656 -27.027 -4.057 1.00 0.00 C ATOM 485 C GLU A 35 -1.901 -26.303 -3.542 1.00 0.00 C ATOM 486 O GLU A 35 -2.343 -26.523 -2.432 1.00 0.00 O ATOM 487 CB GLU A 35 -0.975 -28.513 -4.245 1.00 0.00 C ATOM 488 CG GLU A 35 0.022 -29.131 -5.226 1.00 0.00 C ATOM 489 CD GLU A 35 1.103 -29.883 -4.449 1.00 0.00 C ATOM 490 OE1 GLU A 35 2.012 -29.234 -3.956 1.00 0.00 O ATOM 491 OE2 GLU A 35 1.003 -31.097 -4.357 1.00 0.00 O ATOM 0 H GLU A 35 0.251 -27.236 -2.137 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.352 -26.594 -5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.926 -29.030 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.991 -28.633 -4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.493 -29.811 -5.904 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.475 -28.352 -5.839 1.00 0.00 H new ATOM 498 N CYS A 36 -2.470 -25.441 -4.339 1.00 0.00 N ATOM 499 CA CYS A 36 -3.685 -24.705 -3.892 1.00 0.00 C ATOM 500 C CYS A 36 -4.746 -25.713 -3.444 1.00 0.00 C ATOM 501 O CYS A 36 -5.158 -26.571 -4.201 1.00 0.00 O ATOM 502 CB CYS A 36 -4.226 -23.870 -5.054 1.00 0.00 C ATOM 503 SG CYS A 36 -5.515 -22.751 -4.450 1.00 0.00 S ATOM 0 H CYS A 36 -2.146 -25.215 -5.279 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.434 -24.047 -3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.418 -23.298 -5.511 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.631 -24.523 -5.827 1.00 0.00 H new ATOM 508 N THR A 37 -5.193 -25.620 -2.220 1.00 0.00 N ATOM 509 CA THR A 37 -6.226 -26.579 -1.733 1.00 0.00 C ATOM 510 C THR A 37 -7.612 -26.140 -2.228 1.00 0.00 C ATOM 511 O THR A 37 -8.014 -25.017 -2.001 1.00 0.00 O ATOM 512 CB THR A 37 -6.225 -26.599 -0.202 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.238 -25.697 0.282 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.916 -28.012 0.294 1.00 0.00 C ATOM 0 H THR A 37 -4.889 -24.924 -1.539 1.00 0.00 H new ATOM 0 HA THR A 37 -5.999 -27.574 -2.115 1.00 0.00 H new ATOM 0 HB THR A 37 -7.206 -26.296 0.165 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.238 -25.708 1.262 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.916 -28.023 1.384 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.675 -28.702 -0.076 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.937 -28.320 -0.072 1.00 0.00 H new ATOM 522 N PRO A 38 -8.302 -27.036 -2.893 1.00 0.00 N ATOM 523 CA PRO A 38 -9.646 -26.747 -3.425 1.00 0.00 C ATOM 524 C PRO A 38 -10.612 -26.444 -2.276 1.00 0.00 C ATOM 525 O PRO A 38 -10.628 -27.127 -1.271 1.00 0.00 O ATOM 526 CB PRO A 38 -10.065 -28.030 -4.155 1.00 0.00 C ATOM 527 CG PRO A 38 -8.915 -29.058 -4.001 1.00 0.00 C ATOM 528 CD PRO A 38 -7.803 -28.394 -3.174 1.00 0.00 C ATOM 0 HA PRO A 38 -9.654 -25.880 -4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.990 -28.425 -3.734 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.256 -27.825 -5.208 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.273 -29.961 -3.506 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.537 -29.359 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.613 -28.944 -2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.864 -28.364 -3.726 1.00 0.00 H new ATOM 536 N ARG A 39 -11.421 -25.430 -2.417 1.00 0.00 N ATOM 537 CA ARG A 39 -12.382 -25.087 -1.333 1.00 0.00 C ATOM 538 C ARG A 39 -11.635 -24.959 -0.003 1.00 0.00 C ATOM 539 O ARG A 39 -10.457 -25.240 0.087 1.00 0.00 O ATOM 540 CB ARG A 39 -13.435 -26.191 -1.223 1.00 0.00 C ATOM 541 CG ARG A 39 -13.730 -26.755 -2.615 1.00 0.00 C ATOM 542 CD ARG A 39 -15.040 -27.545 -2.579 1.00 0.00 C ATOM 543 NE ARG A 39 -14.926 -28.735 -3.469 1.00 0.00 N ATOM 544 CZ ARG A 39 -16.003 -29.331 -3.902 1.00 0.00 C ATOM 545 NH1 ARG A 39 -16.718 -30.058 -3.087 1.00 0.00 N ATOM 546 NH2 ARG A 39 -16.364 -29.202 -5.149 1.00 0.00 N ATOM 0 H ARG A 39 -11.457 -24.824 -3.237 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.868 -24.139 -1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -13.079 -26.984 -0.566 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -14.348 -25.795 -0.778 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.802 -25.944 -3.340 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.913 -27.400 -2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -15.259 -27.860 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -15.867 -26.913 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.006 -29.083 -3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -16.435 -30.160 -2.112 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -17.560 -30.524 -3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -15.804 -28.635 -5.786 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -17.206 -29.668 -5.487 1.00 0.00 H new ATOM 560 N LEU A 40 -12.312 -24.536 1.030 1.00 0.00 N ATOM 561 CA LEU A 40 -11.641 -24.390 2.352 1.00 0.00 C ATOM 562 C LEU A 40 -12.588 -24.864 3.457 1.00 0.00 C ATOM 563 O LEU A 40 -13.171 -24.073 4.170 1.00 0.00 O ATOM 564 CB LEU A 40 -11.281 -22.921 2.583 1.00 0.00 C ATOM 565 CG LEU A 40 -9.832 -22.819 3.063 1.00 0.00 C ATOM 566 CD1 LEU A 40 -9.697 -23.500 4.427 1.00 0.00 C ATOM 567 CD2 LEU A 40 -8.911 -23.508 2.055 1.00 0.00 C ATOM 0 H LEU A 40 -13.301 -24.285 1.015 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.732 -24.992 2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.410 -22.355 1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.952 -22.483 3.322 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.552 -21.769 3.152 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.665 -23.428 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.353 -23.009 5.146 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.977 -24.550 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.879 -23.435 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.191 -24.558 1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -9.007 -23.023 1.084 1.00 0.00 H new ATOM 579 N ILE A 41 -12.743 -26.150 3.604 1.00 0.00 N ATOM 580 CA ILE A 41 -13.650 -26.678 4.659 1.00 0.00 C ATOM 581 C ILE A 41 -12.816 -27.300 5.781 1.00 0.00 C ATOM 582 O ILE A 41 -12.759 -28.505 5.930 1.00 0.00 O ATOM 583 CB ILE A 41 -14.570 -27.743 4.058 1.00 0.00 C ATOM 584 CG1 ILE A 41 -13.848 -28.474 2.924 1.00 0.00 C ATOM 585 CG2 ILE A 41 -15.832 -27.073 3.509 1.00 0.00 C ATOM 586 CD1 ILE A 41 -14.434 -29.879 2.766 1.00 0.00 C ATOM 0 H ILE A 41 -12.279 -26.860 3.037 1.00 0.00 H new ATOM 0 HA ILE A 41 -14.253 -25.863 5.060 1.00 0.00 H new ATOM 0 HB ILE A 41 -14.842 -28.461 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -13.954 -27.917 1.993 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -12.781 -28.536 3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -16.489 -27.830 3.080 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -16.351 -26.558 4.317 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -15.556 -26.354 2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -13.919 -30.399 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -14.305 -30.434 3.695 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -15.496 -29.806 2.532 1.00 0.00 H new ATOM 598 N MET A 42 -12.169 -26.489 6.572 1.00 0.00 N ATOM 599 CA MET A 42 -11.339 -27.035 7.683 1.00 0.00 C ATOM 600 C MET A 42 -10.324 -28.029 7.116 1.00 0.00 C ATOM 601 O MET A 42 -10.592 -29.210 7.005 1.00 0.00 O ATOM 602 CB MET A 42 -12.243 -27.746 8.693 1.00 0.00 C ATOM 603 CG MET A 42 -12.874 -26.713 9.629 1.00 0.00 C ATOM 604 SD MET A 42 -14.160 -27.508 10.623 1.00 0.00 S ATOM 605 CE MET A 42 -13.653 -26.840 12.227 1.00 0.00 C ATOM 0 H MET A 42 -12.179 -25.472 6.497 1.00 0.00 H new ATOM 0 HA MET A 42 -10.812 -26.220 8.180 1.00 0.00 H new ATOM 0 HB2 MET A 42 -13.021 -28.303 8.171 1.00 0.00 H new ATOM 0 HB3 MET A 42 -11.665 -28.469 9.269 1.00 0.00 H new ATOM 0 HG2 MET A 42 -12.112 -26.281 10.278 1.00 0.00 H new ATOM 0 HG3 MET A 42 -13.301 -25.894 9.050 1.00 0.00 H new ATOM 0 HE1 MET A 42 -14.324 -27.209 13.003 1.00 0.00 H new ATOM 0 HE2 MET A 42 -12.634 -27.157 12.447 1.00 0.00 H new ATOM 0 HE3 MET A 42 -13.696 -25.751 12.198 1.00 0.00 H new ATOM 615 N GLU A 43 -9.160 -27.562 6.755 1.00 0.00 N ATOM 616 CA GLU A 43 -8.129 -28.482 6.196 1.00 0.00 C ATOM 617 C GLU A 43 -7.708 -29.490 7.267 1.00 0.00 C ATOM 618 O GLU A 43 -7.402 -29.130 8.386 1.00 0.00 O ATOM 619 CB GLU A 43 -6.911 -27.670 5.752 1.00 0.00 C ATOM 620 CG GLU A 43 -5.812 -28.619 5.270 1.00 0.00 C ATOM 621 CD GLU A 43 -6.337 -29.459 4.104 1.00 0.00 C ATOM 622 OE1 GLU A 43 -6.630 -28.882 3.070 1.00 0.00 O ATOM 623 OE2 GLU A 43 -6.438 -30.664 4.265 1.00 0.00 O ATOM 0 H GLU A 43 -8.878 -26.584 6.823 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.543 -29.015 5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.190 -26.984 4.952 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.544 -27.063 6.580 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.937 -28.050 4.957 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.494 -29.268 6.086 1.00 0.00 H new ATOM 630 N GLY A 44 -7.689 -30.752 6.933 1.00 0.00 N ATOM 631 CA GLY A 44 -7.287 -31.782 7.933 1.00 0.00 C ATOM 632 C GLY A 44 -6.371 -32.810 7.266 1.00 0.00 C ATOM 633 O GLY A 44 -6.328 -32.926 6.059 1.00 0.00 O ATOM 0 H GLY A 44 -7.934 -31.114 6.011 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.773 -31.310 8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.171 -32.275 8.338 1.00 0.00 H new ATOM 637 N LEU A 45 -5.638 -33.557 8.046 1.00 0.00 N ATOM 638 CA LEU A 45 -4.725 -34.577 7.457 1.00 0.00 C ATOM 639 C LEU A 45 -5.119 -35.968 7.964 1.00 0.00 C ATOM 640 O LEU A 45 -5.021 -36.948 7.254 1.00 0.00 O ATOM 641 CB LEU A 45 -3.284 -34.272 7.872 1.00 0.00 C ATOM 642 CG LEU A 45 -2.509 -33.737 6.665 1.00 0.00 C ATOM 643 CD1 LEU A 45 -2.416 -34.826 5.595 1.00 0.00 C ATOM 644 CD2 LEU A 45 -3.235 -32.517 6.092 1.00 0.00 C ATOM 0 H LEU A 45 -5.632 -33.505 9.065 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.803 -34.551 6.370 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.274 -33.539 8.679 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.806 -35.174 8.255 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.505 -33.448 6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.864 -34.445 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.898 -35.694 6.003 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.419 -35.116 5.283 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -2.683 -32.136 5.233 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.239 -32.804 5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.300 -31.741 6.855 1.00 0.00 H new ATOM 656 N SER A 46 -5.562 -36.059 9.187 1.00 0.00 N ATOM 657 CA SER A 46 -5.961 -37.385 9.739 1.00 0.00 C ATOM 658 C SER A 46 -6.163 -37.268 11.252 1.00 0.00 C ATOM 659 O SER A 46 -6.938 -37.993 11.842 1.00 0.00 O ATOM 660 CB SER A 46 -4.862 -38.410 9.448 1.00 0.00 C ATOM 661 OG SER A 46 -3.590 -37.812 9.653 1.00 0.00 O ATOM 0 H SER A 46 -5.665 -35.273 9.829 1.00 0.00 H new ATOM 0 HA SER A 46 -6.892 -37.708 9.273 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.977 -39.277 10.099 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.946 -38.768 8.422 1.00 0.00 H new ATOM 0 HG SER A 46 -2.886 -38.469 9.468 1.00 0.00 H new ATOM 667 N PHE A 47 -5.470 -36.358 11.882 1.00 0.00 N ATOM 668 CA PHE A 47 -5.622 -36.193 13.358 1.00 0.00 C ATOM 669 C PHE A 47 -5.254 -37.503 14.058 1.00 0.00 C ATOM 670 O PHE A 47 -5.551 -37.700 15.220 1.00 0.00 O ATOM 671 CB PHE A 47 -7.072 -35.824 13.706 1.00 0.00 C ATOM 672 CG PHE A 47 -7.813 -35.337 12.457 1.00 0.00 C ATOM 673 CD1 PHE A 47 -7.256 -34.369 11.640 1.00 0.00 C ATOM 674 CD2 PHE A 47 -9.052 -35.859 12.130 1.00 0.00 C ATOM 675 CE1 PHE A 47 -7.926 -33.931 10.517 1.00 0.00 C ATOM 676 CE2 PHE A 47 -9.722 -35.420 11.006 1.00 0.00 C ATOM 677 CZ PHE A 47 -9.159 -34.457 10.200 1.00 0.00 C ATOM 0 H PHE A 47 -4.806 -35.722 11.440 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.960 -35.394 13.693 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -7.584 -36.690 14.126 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -7.083 -35.046 14.470 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -6.289 -33.953 11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -9.498 -36.615 12.759 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.484 -33.175 9.885 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -10.689 -35.833 10.759 1.00 0.00 H new ATOM 0 HZ PHE A 47 -9.683 -34.114 9.320 1.00 0.00 H new ATOM 687 N ALA A 48 -4.612 -38.400 13.362 1.00 0.00 N ATOM 688 CA ALA A 48 -4.228 -39.695 13.992 1.00 0.00 C ATOM 689 C ALA A 48 -5.477 -40.375 14.558 1.00 0.00 C ATOM 690 O ALA A 48 -5.706 -40.252 15.749 1.00 0.00 O ATOM 691 CB ALA A 48 -3.232 -39.437 15.124 1.00 0.00 C ATOM 692 OXT ALA A 48 -6.183 -41.007 13.789 1.00 0.00 O ATOM 0 H ALA A 48 -4.337 -38.293 12.386 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.768 -40.341 13.244 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.951 -40.384 15.585 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.343 -38.951 14.722 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.691 -38.792 15.873 1.00 0.00 H new TER 698 ALA A 48