USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 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 13 THR OG1 : rot 180:sc=-0.00775 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0.0516 USER MOD Single : A 1 GLU N :NH3+ -144:sc= -0.584 (180deg=-2.84!) USER MOD Single : A 3 ASN : amide:sc= -1.08 X(o=-1.1,f=-0.59) 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 18 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0109) USER MOD Single : A 28 SER OG : rot 111:sc= -0.799! USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -150:sc= -0.0494 USER MOD Single : A 33 ASN : amide:sc= -3.7! C(o=-3.7!,f=-4.3!) USER MOD Single : A 37 THR OG1 : rot 170:sc= 0.0879 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.745 -19.173 -12.776 1.00 0.00 N ATOM 2 CA GLU A 1 -12.686 -18.484 -14.096 1.00 0.00 C ATOM 3 C GLU A 1 -11.241 -18.473 -14.603 1.00 0.00 C ATOM 4 O GLU A 1 -10.302 -18.476 -13.832 1.00 0.00 O ATOM 5 CB GLU A 1 -13.187 -17.046 -13.943 1.00 0.00 C ATOM 6 CG GLU A 1 -14.495 -17.045 -13.148 1.00 0.00 C ATOM 7 CD GLU A 1 -15.676 -16.890 -14.107 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.662 -15.951 -14.887 1.00 0.00 O ATOM 9 OE2 GLU A 1 -16.577 -17.711 -14.046 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.631 -19.713 -12.705 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.937 -19.821 -12.686 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.708 -18.467 -12.014 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.316 -19.013 -14.811 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.438 -16.441 -13.433 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.345 -16.598 -14.924 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.591 -17.973 -12.584 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.492 -16.230 -12.424 1.00 0.00 H new ATOM 18 N ASP A 2 -11.058 -18.457 -15.894 1.00 0.00 N ATOM 19 CA ASP A 2 -9.676 -18.446 -16.454 1.00 0.00 C ATOM 20 C ASP A 2 -8.957 -17.163 -16.026 1.00 0.00 C ATOM 21 O ASP A 2 -9.079 -16.133 -16.658 1.00 0.00 O ATOM 22 CB ASP A 2 -9.744 -18.505 -17.981 1.00 0.00 C ATOM 23 CG ASP A 2 -10.855 -17.578 -18.477 1.00 0.00 C ATOM 24 OD1 ASP A 2 -10.571 -16.412 -18.701 1.00 0.00 O ATOM 25 OD2 ASP A 2 -11.971 -18.048 -18.624 1.00 0.00 O ATOM 0 H ASP A 2 -11.806 -18.451 -16.587 1.00 0.00 H new ATOM 0 HA ASP A 2 -9.128 -19.310 -16.079 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -8.788 -18.206 -18.410 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.935 -19.527 -18.308 1.00 0.00 H new ATOM 30 N ASN A 3 -8.210 -17.218 -14.958 1.00 0.00 N ATOM 31 CA ASN A 3 -7.487 -16.000 -14.494 1.00 0.00 C ATOM 32 C ASN A 3 -6.649 -16.345 -13.261 1.00 0.00 C ATOM 33 O ASN A 3 -6.500 -15.547 -12.358 1.00 0.00 O ATOM 34 CB ASN A 3 -8.497 -14.907 -14.137 1.00 0.00 C ATOM 35 CG ASN A 3 -7.769 -13.568 -13.987 1.00 0.00 C ATOM 36 OD1 ASN A 3 -7.551 -12.871 -14.959 1.00 0.00 O ATOM 37 ND2 ASN A 3 -7.382 -13.177 -12.803 1.00 0.00 N ATOM 0 H ASN A 3 -8.069 -18.052 -14.387 1.00 0.00 H new ATOM 0 HA ASN A 3 -6.834 -15.641 -15.289 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -9.259 -14.834 -14.913 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.010 -15.160 -13.209 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.897 -12.287 -12.693 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -7.565 -13.762 -11.988 1.00 0.00 H new ATOM 44 N CYS A 4 -6.097 -17.528 -13.220 1.00 0.00 N ATOM 45 CA CYS A 4 -5.267 -17.928 -12.048 1.00 0.00 C ATOM 46 C CYS A 4 -5.012 -19.437 -12.098 1.00 0.00 C ATOM 47 O CYS A 4 -5.285 -20.089 -13.086 1.00 0.00 O ATOM 48 CB CYS A 4 -6.009 -17.579 -10.756 1.00 0.00 C ATOM 49 SG CYS A 4 -7.744 -18.069 -10.904 1.00 0.00 S ATOM 0 H CYS A 4 -6.186 -18.236 -13.949 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.316 -17.396 -12.076 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.547 -18.088 -9.910 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.938 -16.509 -10.561 1.00 0.00 H new ATOM 54 N ILE A 5 -4.490 -19.999 -11.041 1.00 0.00 N ATOM 55 CA ILE A 5 -4.219 -21.464 -11.034 1.00 0.00 C ATOM 56 C ILE A 5 -5.497 -22.220 -10.668 1.00 0.00 C ATOM 57 O ILE A 5 -5.900 -22.261 -9.523 1.00 0.00 O ATOM 58 CB ILE A 5 -3.132 -21.782 -10.005 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.816 -21.129 -10.432 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.942 -23.299 -9.919 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.678 -21.650 -9.552 1.00 0.00 C ATOM 0 H ILE A 5 -4.240 -19.507 -10.183 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.884 -21.771 -12.025 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.430 -21.395 -9.031 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.611 -21.351 -11.479 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.890 -20.045 -10.344 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.168 -23.528 -9.186 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.879 -23.766 -9.615 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.644 -23.684 -10.894 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.260 -21.185 -9.856 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.883 -21.406 -8.510 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.599 -22.732 -9.662 1.00 0.00 H new ATOM 73 N ALA A 6 -6.136 -22.820 -11.633 1.00 0.00 N ATOM 74 CA ALA A 6 -7.388 -23.574 -11.343 1.00 0.00 C ATOM 75 C ALA A 6 -7.050 -25.045 -11.086 1.00 0.00 C ATOM 76 O ALA A 6 -7.905 -25.839 -10.750 1.00 0.00 O ATOM 77 CB ALA A 6 -8.334 -23.470 -12.541 1.00 0.00 C ATOM 0 H ALA A 6 -5.845 -22.821 -12.611 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.870 -23.153 -10.461 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.250 -24.021 -12.330 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.575 -22.423 -12.725 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.852 -23.892 -13.423 1.00 0.00 H new ATOM 83 N GLU A 7 -5.806 -25.414 -11.243 1.00 0.00 N ATOM 84 CA GLU A 7 -5.412 -26.828 -11.009 1.00 0.00 C ATOM 85 C GLU A 7 -5.409 -27.119 -9.507 1.00 0.00 C ATOM 86 O GLU A 7 -5.025 -26.290 -8.706 1.00 0.00 O ATOM 87 CB GLU A 7 -4.009 -27.054 -11.569 1.00 0.00 C ATOM 88 CG GLU A 7 -4.074 -27.150 -13.094 1.00 0.00 C ATOM 89 CD GLU A 7 -5.018 -28.285 -13.498 1.00 0.00 C ATOM 90 OE1 GLU A 7 -4.798 -29.399 -13.053 1.00 0.00 O ATOM 91 OE2 GLU A 7 -5.945 -28.020 -14.246 1.00 0.00 O ATOM 0 H GLU A 7 -5.047 -24.793 -11.524 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.121 -27.491 -11.504 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.353 -26.235 -11.274 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.584 -27.968 -11.155 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.423 -26.206 -13.513 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.078 -27.330 -13.500 1.00 0.00 H new ATOM 98 N ASP A 8 -5.833 -28.290 -9.119 1.00 0.00 N ATOM 99 CA ASP A 8 -5.851 -28.629 -7.669 1.00 0.00 C ATOM 100 C ASP A 8 -4.414 -28.797 -7.176 1.00 0.00 C ATOM 101 O ASP A 8 -3.635 -29.535 -7.746 1.00 0.00 O ATOM 102 CB ASP A 8 -6.618 -29.935 -7.456 1.00 0.00 C ATOM 103 CG ASP A 8 -8.003 -29.824 -8.098 1.00 0.00 C ATOM 104 OD1 ASP A 8 -8.590 -28.758 -8.009 1.00 0.00 O ATOM 105 OD2 ASP A 8 -8.450 -30.805 -8.668 1.00 0.00 O ATOM 0 H ASP A 8 -6.167 -29.025 -9.742 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.341 -27.829 -7.113 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.068 -30.768 -7.894 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.715 -30.143 -6.390 1.00 0.00 H new ATOM 110 N TYR A 9 -4.053 -28.117 -6.123 1.00 0.00 N ATOM 111 CA TYR A 9 -2.665 -28.243 -5.599 1.00 0.00 C ATOM 112 C TYR A 9 -1.675 -27.765 -6.663 1.00 0.00 C ATOM 113 O TYR A 9 -0.537 -28.192 -6.700 1.00 0.00 O ATOM 114 CB TYR A 9 -2.378 -29.706 -5.258 1.00 0.00 C ATOM 115 CG TYR A 9 -3.291 -30.153 -4.118 1.00 0.00 C ATOM 116 CD1 TYR A 9 -4.653 -30.248 -4.311 1.00 0.00 C ATOM 117 CD2 TYR A 9 -2.766 -30.473 -2.884 1.00 0.00 C ATOM 118 CE1 TYR A 9 -5.479 -30.657 -3.285 1.00 0.00 C ATOM 119 CE2 TYR A 9 -3.591 -30.882 -1.856 1.00 0.00 C ATOM 120 CZ TYR A 9 -4.954 -30.978 -2.050 1.00 0.00 C ATOM 121 OH TYR A 9 -5.781 -31.387 -1.022 1.00 0.00 O ATOM 0 H TYR A 9 -4.658 -27.481 -5.604 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.559 -27.634 -4.701 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.540 -30.333 -6.135 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.334 -29.825 -4.969 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.076 -30.000 -5.273 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.701 -30.403 -2.721 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.544 -30.727 -3.449 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.167 -31.128 -0.894 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.243 -31.573 -0.224 1.00 0.00 H new ATOM 131 N GLY A 10 -2.093 -26.885 -7.531 1.00 0.00 N ATOM 132 CA GLY A 10 -1.169 -26.388 -8.585 1.00 0.00 C ATOM 133 C GLY A 10 -0.091 -25.513 -7.942 1.00 0.00 C ATOM 134 O GLY A 10 -0.388 -24.563 -7.245 1.00 0.00 O ATOM 0 H GLY A 10 -3.033 -26.490 -7.555 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.709 -27.227 -9.106 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.722 -25.815 -9.329 1.00 0.00 H new ATOM 138 N LYS A 11 1.157 -25.828 -8.164 1.00 0.00 N ATOM 139 CA LYS A 11 2.251 -25.011 -7.563 1.00 0.00 C ATOM 140 C LYS A 11 1.905 -23.528 -7.697 1.00 0.00 C ATOM 141 O LYS A 11 1.662 -23.033 -8.779 1.00 0.00 O ATOM 142 CB LYS A 11 3.564 -25.299 -8.295 1.00 0.00 C ATOM 143 CG LYS A 11 4.712 -25.340 -7.285 1.00 0.00 C ATOM 144 CD LYS A 11 5.679 -26.466 -7.659 1.00 0.00 C ATOM 145 CE LYS A 11 7.049 -26.190 -7.036 1.00 0.00 C ATOM 146 NZ LYS A 11 7.901 -25.457 -8.014 1.00 0.00 N ATOM 0 H LYS A 11 1.466 -26.615 -8.735 1.00 0.00 H new ATOM 0 HA LYS A 11 2.362 -25.266 -6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.497 -26.250 -8.824 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.752 -24.530 -9.044 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.236 -24.384 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.321 -25.500 -6.280 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.294 -27.423 -7.307 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.768 -26.538 -8.743 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.934 -25.602 -6.125 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.527 -27.128 -6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.832 -25.269 -7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.020 -26.034 -8.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.446 -24.556 -8.264 1.00 0.00 H new ATOM 160 N CYS A 12 1.878 -22.814 -6.604 1.00 0.00 N ATOM 161 CA CYS A 12 1.546 -21.362 -6.675 1.00 0.00 C ATOM 162 C CYS A 12 2.780 -20.528 -6.339 1.00 0.00 C ATOM 163 O CYS A 12 3.888 -21.023 -6.287 1.00 0.00 O ATOM 164 CB CYS A 12 0.436 -21.043 -5.674 1.00 0.00 C ATOM 165 SG CYS A 12 1.079 -21.219 -3.991 1.00 0.00 S ATOM 0 H CYS A 12 2.071 -23.172 -5.668 1.00 0.00 H new ATOM 0 HA CYS A 12 1.213 -21.123 -7.685 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.069 -20.029 -5.831 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.409 -21.714 -5.825 1.00 0.00 H new ATOM 170 N THR A 13 2.590 -19.258 -6.109 1.00 0.00 N ATOM 171 CA THR A 13 3.742 -18.374 -5.774 1.00 0.00 C ATOM 172 C THR A 13 3.299 -17.319 -4.756 1.00 0.00 C ATOM 173 O THR A 13 2.185 -16.834 -4.796 1.00 0.00 O ATOM 174 CB THR A 13 4.234 -17.678 -7.044 1.00 0.00 C ATOM 175 OG1 THR A 13 4.533 -18.655 -8.032 1.00 0.00 O ATOM 176 CG2 THR A 13 5.488 -16.865 -6.728 1.00 0.00 C ATOM 0 H THR A 13 1.683 -18.793 -6.139 1.00 0.00 H new ATOM 0 HA THR A 13 4.548 -18.973 -5.349 1.00 0.00 H new ATOM 0 HB THR A 13 3.458 -17.011 -7.418 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.847 -18.211 -8.847 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.838 -16.369 -7.633 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.255 -16.116 -5.971 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.267 -17.529 -6.353 1.00 0.00 H new ATOM 184 N TRP A 14 4.163 -16.957 -3.845 1.00 0.00 N ATOM 185 CA TRP A 14 3.788 -15.933 -2.828 1.00 0.00 C ATOM 186 C TRP A 14 3.640 -14.572 -3.508 1.00 0.00 C ATOM 187 O TRP A 14 4.568 -13.789 -3.563 1.00 0.00 O ATOM 188 CB TRP A 14 4.878 -15.854 -1.757 1.00 0.00 C ATOM 189 CG TRP A 14 4.934 -17.176 -0.989 1.00 0.00 C ATOM 190 CD1 TRP A 14 4.226 -18.275 -1.298 1.00 0.00 C ATOM 191 CD2 TRP A 14 5.687 -17.407 0.083 1.00 0.00 C ATOM 192 NE1 TRP A 14 4.594 -19.157 -0.366 1.00 0.00 N ATOM 193 CE2 TRP A 14 5.501 -18.699 0.534 1.00 0.00 C ATOM 194 CE3 TRP A 14 6.563 -16.566 0.740 1.00 0.00 C ATOM 195 CZ2 TRP A 14 6.191 -19.149 1.642 1.00 0.00 C ATOM 196 CZ3 TRP A 14 7.252 -17.017 1.848 1.00 0.00 C ATOM 197 CH2 TRP A 14 7.066 -18.308 2.299 1.00 0.00 C ATOM 0 H TRP A 14 5.110 -17.326 -3.762 1.00 0.00 H new ATOM 0 HA TRP A 14 2.843 -16.211 -2.362 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.843 -15.649 -2.220 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.671 -15.032 -1.072 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.525 -18.412 -2.108 1.00 0.00 H new ATOM 0 HE1 TRP A 14 4.221 -20.106 -0.333 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.709 -15.556 0.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.046 -20.159 1.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.937 -16.359 2.362 1.00 0.00 H new ATOM 0 HH2 TRP A 14 7.605 -18.660 3.166 1.00 0.00 H new ATOM 208 N GLY A 15 2.478 -14.282 -4.027 1.00 0.00 N ATOM 209 CA GLY A 15 2.270 -12.972 -4.704 1.00 0.00 C ATOM 210 C GLY A 15 2.384 -13.161 -6.218 1.00 0.00 C ATOM 211 O GLY A 15 2.499 -12.211 -6.966 1.00 0.00 O ATOM 0 H GLY A 15 1.664 -14.896 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.290 -12.570 -4.449 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.010 -12.250 -4.359 1.00 0.00 H new ATOM 215 N GLY A 16 2.354 -14.384 -6.674 1.00 0.00 N ATOM 216 CA GLY A 16 2.461 -14.639 -8.139 1.00 0.00 C ATOM 217 C GLY A 16 1.267 -15.479 -8.600 1.00 0.00 C ATOM 218 O GLY A 16 0.142 -15.017 -8.621 1.00 0.00 O ATOM 0 H GLY A 16 2.260 -15.218 -6.095 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.486 -13.694 -8.682 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.393 -15.159 -8.361 1.00 0.00 H new ATOM 222 N THR A 17 1.501 -16.709 -8.971 1.00 0.00 N ATOM 223 CA THR A 17 0.381 -17.578 -9.429 1.00 0.00 C ATOM 224 C THR A 17 -0.371 -18.133 -8.216 1.00 0.00 C ATOM 225 O THR A 17 -0.113 -19.229 -7.759 1.00 0.00 O ATOM 226 CB THR A 17 0.941 -18.736 -10.258 1.00 0.00 C ATOM 227 OG1 THR A 17 2.254 -18.413 -10.693 1.00 0.00 O ATOM 228 CG2 THR A 17 0.045 -18.977 -11.475 1.00 0.00 C ATOM 0 H THR A 17 2.421 -17.149 -8.976 1.00 0.00 H new ATOM 0 HA THR A 17 -0.305 -16.991 -10.040 1.00 0.00 H new ATOM 0 HB THR A 17 0.971 -19.638 -9.647 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.615 -19.154 -11.223 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.446 -19.802 -12.064 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.963 -19.225 -11.142 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.013 -18.076 -12.087 1.00 0.00 H new ATOM 236 N LYS A 18 -1.300 -17.380 -7.693 1.00 0.00 N ATOM 237 CA LYS A 18 -2.076 -17.850 -6.509 1.00 0.00 C ATOM 238 C LYS A 18 -3.230 -18.737 -6.992 1.00 0.00 C ATOM 239 O LYS A 18 -3.534 -18.779 -8.167 1.00 0.00 O ATOM 240 CB LYS A 18 -2.599 -16.616 -5.749 1.00 0.00 C ATOM 241 CG LYS A 18 -3.867 -16.930 -4.944 1.00 0.00 C ATOM 242 CD LYS A 18 -3.488 -17.681 -3.666 1.00 0.00 C ATOM 243 CE LYS A 18 -3.018 -16.683 -2.606 1.00 0.00 C ATOM 244 NZ LYS A 18 -4.200 -16.070 -1.937 1.00 0.00 N ATOM 0 H LYS A 18 -1.556 -16.454 -8.037 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.451 -18.438 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.824 -16.250 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.809 -15.816 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.390 -16.007 -4.694 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.551 -17.532 -5.543 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.344 -18.244 -3.295 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.699 -18.403 -3.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.392 -17.187 -1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.406 -15.908 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.957 -15.112 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.991 -16.018 -2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.478 -16.652 -1.121 1.00 0.00 H new ATOM 258 N CYS A 19 -3.851 -19.464 -6.101 1.00 0.00 N ATOM 259 CA CYS A 19 -4.985 -20.349 -6.507 1.00 0.00 C ATOM 260 C CYS A 19 -6.072 -19.514 -7.197 1.00 0.00 C ATOM 261 O CYS A 19 -5.789 -18.562 -7.894 1.00 0.00 O ATOM 262 CB CYS A 19 -5.578 -21.023 -5.267 1.00 0.00 C ATOM 263 SG CYS A 19 -6.104 -22.710 -5.675 1.00 0.00 S ATOM 0 H CYS A 19 -3.622 -19.484 -5.107 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.617 -21.109 -7.197 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.839 -21.047 -4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.427 -20.447 -4.900 1.00 0.00 H new ATOM 268 N CYS A 20 -7.319 -19.853 -7.006 1.00 0.00 N ATOM 269 CA CYS A 20 -8.400 -19.064 -7.663 1.00 0.00 C ATOM 270 C CYS A 20 -9.524 -18.730 -6.674 1.00 0.00 C ATOM 271 O CYS A 20 -10.165 -19.603 -6.132 1.00 0.00 O ATOM 272 CB CYS A 20 -8.982 -19.877 -8.820 1.00 0.00 C ATOM 273 SG CYS A 20 -7.785 -19.951 -10.175 1.00 0.00 S ATOM 0 H CYS A 20 -7.633 -20.634 -6.430 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.970 -18.131 -8.027 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.227 -20.884 -8.483 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.910 -19.422 -9.166 1.00 0.00 H new ATOM 278 N ARG A 21 -9.753 -17.463 -6.450 1.00 0.00 N ATOM 279 CA ARG A 21 -10.828 -17.006 -5.509 1.00 0.00 C ATOM 280 C ARG A 21 -10.441 -17.173 -4.032 1.00 0.00 C ATOM 281 O ARG A 21 -11.119 -17.842 -3.278 1.00 0.00 O ATOM 282 CB ARG A 21 -12.135 -17.758 -5.785 1.00 0.00 C ATOM 283 CG ARG A 21 -12.659 -17.369 -7.168 1.00 0.00 C ATOM 284 CD ARG A 21 -12.886 -15.854 -7.219 1.00 0.00 C ATOM 285 NE ARG A 21 -13.711 -15.434 -6.051 1.00 0.00 N ATOM 286 CZ ARG A 21 -13.957 -14.167 -5.847 1.00 0.00 C ATOM 287 NH1 ARG A 21 -13.045 -13.401 -5.315 1.00 0.00 N ATOM 288 NH2 ARG A 21 -15.118 -13.668 -6.175 1.00 0.00 N ATOM 0 H ARG A 21 -9.229 -16.705 -6.889 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.965 -15.940 -5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.966 -18.834 -5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.875 -17.517 -5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.946 -17.667 -7.936 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.591 -17.895 -7.377 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.929 -15.332 -7.208 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -13.387 -15.582 -8.148 1.00 0.00 H new ATOM 0 HE ARG A 21 -14.084 -16.135 -5.411 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.138 -13.791 -5.058 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.239 -12.412 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.832 -14.267 -6.590 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.311 -12.679 -6.016 1.00 0.00 H new ATOM 302 N GLY A 22 -9.358 -16.574 -3.614 1.00 0.00 N ATOM 303 CA GLY A 22 -8.934 -16.691 -2.184 1.00 0.00 C ATOM 304 C GLY A 22 -8.251 -18.023 -1.847 1.00 0.00 C ATOM 305 O GLY A 22 -7.419 -18.065 -0.963 1.00 0.00 O ATOM 0 H GLY A 22 -8.746 -16.007 -4.201 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.252 -15.874 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.808 -16.570 -1.545 1.00 0.00 H new ATOM 309 N ARG A 23 -8.584 -19.109 -2.502 1.00 0.00 N ATOM 310 CA ARG A 23 -7.901 -20.403 -2.149 1.00 0.00 C ATOM 311 C ARG A 23 -6.404 -20.139 -1.930 1.00 0.00 C ATOM 312 O ARG A 23 -5.664 -19.969 -2.878 1.00 0.00 O ATOM 313 CB ARG A 23 -8.056 -21.469 -3.246 1.00 0.00 C ATOM 314 CG ARG A 23 -8.955 -20.977 -4.376 1.00 0.00 C ATOM 315 CD ARG A 23 -9.247 -22.140 -5.331 1.00 0.00 C ATOM 316 NE ARG A 23 -10.611 -21.978 -5.910 1.00 0.00 N ATOM 317 CZ ARG A 23 -10.805 -22.168 -7.187 1.00 0.00 C ATOM 318 NH1 ARG A 23 -10.182 -23.132 -7.806 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.622 -21.392 -7.845 1.00 0.00 N ATOM 0 H ARG A 23 -9.279 -19.162 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.373 -20.783 -1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.075 -21.728 -3.645 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.475 -22.378 -2.815 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.886 -20.582 -3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.470 -20.162 -4.914 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.503 -22.166 -6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.177 -23.088 -4.798 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.393 -21.719 -5.308 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.542 -23.738 -7.292 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.334 -23.280 -8.804 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.109 -20.637 -7.362 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.774 -21.540 -8.843 1.00 0.00 H new ATOM 333 N PRO A 24 -6.004 -20.110 -0.680 1.00 0.00 N ATOM 334 CA PRO A 24 -4.599 -19.866 -0.304 1.00 0.00 C ATOM 335 C PRO A 24 -3.701 -21.010 -0.769 1.00 0.00 C ATOM 336 O PRO A 24 -4.065 -21.810 -1.608 1.00 0.00 O ATOM 337 CB PRO A 24 -4.608 -19.807 1.227 1.00 0.00 C ATOM 338 CG PRO A 24 -6.017 -20.242 1.700 1.00 0.00 C ATOM 339 CD PRO A 24 -6.916 -20.327 0.460 1.00 0.00 C ATOM 0 HA PRO A 24 -4.214 -18.955 -0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.844 -20.465 1.641 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.381 -18.799 1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.970 -21.206 2.206 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.419 -19.525 2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.409 -21.297 0.394 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.702 -19.572 0.488 1.00 0.00 H new ATOM 347 N CYS A 25 -2.522 -21.080 -0.220 1.00 0.00 N ATOM 348 CA CYS A 25 -1.571 -22.158 -0.602 1.00 0.00 C ATOM 349 C CYS A 25 -1.040 -22.821 0.670 1.00 0.00 C ATOM 350 O CYS A 25 -1.004 -22.219 1.724 1.00 0.00 O ATOM 351 CB CYS A 25 -0.405 -21.554 -1.385 1.00 0.00 C ATOM 352 SG CYS A 25 -0.333 -22.298 -3.031 1.00 0.00 S ATOM 0 H CYS A 25 -2.173 -20.430 0.484 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.078 -22.897 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.529 -20.474 -1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.531 -21.727 -0.855 1.00 0.00 H new ATOM 357 N ARG A 26 -0.627 -24.054 0.585 1.00 0.00 N ATOM 358 CA ARG A 26 -0.101 -24.743 1.797 1.00 0.00 C ATOM 359 C ARG A 26 1.138 -25.556 1.424 1.00 0.00 C ATOM 360 O ARG A 26 1.093 -26.421 0.573 1.00 0.00 O ATOM 361 CB ARG A 26 -1.173 -25.675 2.360 1.00 0.00 C ATOM 362 CG ARG A 26 -1.619 -26.655 1.274 1.00 0.00 C ATOM 363 CD ARG A 26 -3.142 -26.788 1.301 1.00 0.00 C ATOM 364 NE ARG A 26 -3.525 -27.884 2.234 1.00 0.00 N ATOM 365 CZ ARG A 26 -4.761 -27.996 2.636 1.00 0.00 C ATOM 366 NH1 ARG A 26 -5.331 -27.011 3.276 1.00 0.00 N ATOM 367 NH2 ARG A 26 -5.427 -29.091 2.397 1.00 0.00 N ATOM 0 H ARG A 26 -0.630 -24.614 -0.268 1.00 0.00 H new ATOM 0 HA ARG A 26 0.165 -24.001 2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.781 -26.221 3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.025 -25.095 2.713 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.291 -26.304 0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.155 -27.628 1.435 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.595 -25.849 1.620 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.518 -26.999 0.300 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.821 -28.547 2.559 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.810 -26.154 3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.297 -27.098 3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.982 -29.860 1.896 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.393 -29.179 2.711 1.00 0.00 H new ATOM 381 N CYS A 27 2.247 -25.285 2.054 1.00 0.00 N ATOM 382 CA CYS A 27 3.488 -26.045 1.735 1.00 0.00 C ATOM 383 C CYS A 27 3.836 -26.941 2.925 1.00 0.00 C ATOM 384 O CYS A 27 3.061 -27.088 3.848 1.00 0.00 O ATOM 385 CB CYS A 27 4.670 -25.093 1.464 1.00 0.00 C ATOM 386 SG CYS A 27 4.169 -23.358 1.656 1.00 0.00 S ATOM 0 H CYS A 27 2.348 -24.571 2.775 1.00 0.00 H new ATOM 0 HA CYS A 27 3.311 -26.640 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.486 -25.317 2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.048 -25.256 0.455 1.00 0.00 H new ATOM 391 N SER A 28 4.991 -27.541 2.910 1.00 0.00 N ATOM 392 CA SER A 28 5.384 -28.426 4.043 1.00 0.00 C ATOM 393 C SER A 28 4.483 -29.661 4.070 1.00 0.00 C ATOM 394 O SER A 28 3.662 -29.864 3.198 1.00 0.00 O ATOM 395 CB SER A 28 5.239 -27.662 5.359 1.00 0.00 C ATOM 396 OG SER A 28 5.233 -26.266 5.099 1.00 0.00 O ATOM 0 H SER A 28 5.681 -27.458 2.163 1.00 0.00 H new ATOM 0 HA SER A 28 6.420 -28.739 3.914 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.316 -27.953 5.861 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.060 -27.914 6.030 1.00 0.00 H new ATOM 0 HG SER A 28 4.340 -25.904 5.278 1.00 0.00 H new ATOM 402 N MET A 29 4.636 -30.493 5.067 1.00 0.00 N ATOM 403 CA MET A 29 3.793 -31.720 5.159 1.00 0.00 C ATOM 404 C MET A 29 4.325 -32.777 4.187 1.00 0.00 C ATOM 405 O MET A 29 3.845 -33.892 4.144 1.00 0.00 O ATOM 406 CB MET A 29 2.345 -31.377 4.801 1.00 0.00 C ATOM 407 CG MET A 29 1.397 -32.107 5.755 1.00 0.00 C ATOM 408 SD MET A 29 1.312 -33.858 5.300 1.00 0.00 S ATOM 409 CE MET A 29 0.738 -34.482 6.900 1.00 0.00 C ATOM 0 H MET A 29 5.310 -30.375 5.823 1.00 0.00 H new ATOM 0 HA MET A 29 3.830 -32.110 6.176 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.188 -30.300 4.868 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.135 -31.666 3.771 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.747 -32.004 6.782 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.404 -31.660 5.710 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.615 -35.564 6.846 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.470 -34.238 7.670 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.218 -34.021 7.149 1.00 0.00 H new ATOM 419 N ILE A 30 5.316 -32.436 3.408 1.00 0.00 N ATOM 420 CA ILE A 30 5.880 -33.417 2.439 1.00 0.00 C ATOM 421 C ILE A 30 7.278 -32.962 2.017 1.00 0.00 C ATOM 422 O ILE A 30 8.177 -33.761 1.842 1.00 0.00 O ATOM 423 CB ILE A 30 4.977 -33.515 1.201 1.00 0.00 C ATOM 424 CG1 ILE A 30 4.093 -32.268 1.093 1.00 0.00 C ATOM 425 CG2 ILE A 30 4.089 -34.756 1.320 1.00 0.00 C ATOM 426 CD1 ILE A 30 3.345 -32.286 -0.242 1.00 0.00 C ATOM 0 H ILE A 30 5.760 -31.518 3.402 1.00 0.00 H new ATOM 0 HA ILE A 30 5.938 -34.397 2.913 1.00 0.00 H new ATOM 0 HB ILE A 30 5.600 -33.588 0.310 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.383 -32.240 1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.704 -31.369 1.167 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.446 -34.829 0.443 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.715 -35.646 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.473 -34.678 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.716 -31.399 -0.319 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.064 -32.293 -1.062 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.722 -33.178 -0.298 1.00 0.00 H new ATOM 438 N GLY A 31 7.466 -31.681 1.853 1.00 0.00 N ATOM 439 CA GLY A 31 8.803 -31.168 1.443 1.00 0.00 C ATOM 440 C GLY A 31 8.825 -30.969 -0.072 1.00 0.00 C ATOM 441 O GLY A 31 9.390 -31.759 -0.803 1.00 0.00 O ATOM 0 H GLY A 31 6.750 -30.967 1.986 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.014 -30.225 1.948 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.582 -31.870 1.740 1.00 0.00 H new ATOM 445 N THR A 32 8.216 -29.918 -0.555 1.00 0.00 N ATOM 446 CA THR A 32 8.208 -29.679 -2.026 1.00 0.00 C ATOM 447 C THR A 32 7.900 -28.207 -2.306 1.00 0.00 C ATOM 448 O THR A 32 8.696 -27.495 -2.885 1.00 0.00 O ATOM 449 CB THR A 32 7.135 -30.558 -2.676 1.00 0.00 C ATOM 450 OG1 THR A 32 6.359 -31.181 -1.662 1.00 0.00 O ATOM 451 CG2 THR A 32 7.803 -31.630 -3.540 1.00 0.00 C ATOM 0 H THR A 32 7.726 -29.219 0.003 1.00 0.00 H new ATOM 0 HA THR A 32 9.185 -29.928 -2.440 1.00 0.00 H new ATOM 0 HB THR A 32 6.490 -29.941 -3.302 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.030 -32.045 -1.986 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.038 -32.254 -4.001 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.399 -31.152 -4.318 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.449 -32.249 -2.917 1.00 0.00 H new ATOM 459 N ASN A 33 6.748 -27.744 -1.900 1.00 0.00 N ATOM 460 CA ASN A 33 6.390 -26.318 -2.142 1.00 0.00 C ATOM 461 C ASN A 33 4.919 -26.097 -1.787 1.00 0.00 C ATOM 462 O ASN A 33 4.195 -27.027 -1.493 1.00 0.00 O ATOM 463 CB ASN A 33 6.616 -25.978 -3.618 1.00 0.00 C ATOM 464 CG ASN A 33 7.921 -25.196 -3.769 1.00 0.00 C ATOM 465 OD1 ASN A 33 8.861 -25.673 -4.374 1.00 0.00 O ATOM 466 ND2 ASN A 33 8.020 -24.007 -3.242 1.00 0.00 N ATOM 0 H ASN A 33 6.040 -28.292 -1.411 1.00 0.00 H new ATOM 0 HA ASN A 33 7.015 -25.675 -1.522 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.657 -26.892 -4.210 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.781 -25.389 -3.998 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.886 -23.477 -3.338 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.231 -23.607 -2.734 1.00 0.00 H new ATOM 473 N CYS A 34 4.469 -24.873 -1.814 1.00 0.00 N ATOM 474 CA CYS A 34 3.045 -24.595 -1.477 1.00 0.00 C ATOM 475 C CYS A 34 2.171 -24.893 -2.698 1.00 0.00 C ATOM 476 O CYS A 34 2.460 -24.468 -3.800 1.00 0.00 O ATOM 477 CB CYS A 34 2.886 -23.126 -1.079 1.00 0.00 C ATOM 478 SG CYS A 34 4.366 -22.570 -0.193 1.00 0.00 S ATOM 0 H CYS A 34 5.026 -24.053 -2.055 1.00 0.00 H new ATOM 0 HA CYS A 34 2.738 -25.227 -0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.730 -22.513 -1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.005 -23.003 -0.449 1.00 0.00 H new ATOM 483 N GLU A 35 1.100 -25.616 -2.511 1.00 0.00 N ATOM 484 CA GLU A 35 0.213 -25.939 -3.664 1.00 0.00 C ATOM 485 C GLU A 35 -1.144 -25.247 -3.499 1.00 0.00 C ATOM 486 O GLU A 35 -1.836 -25.438 -2.519 1.00 0.00 O ATOM 487 CB GLU A 35 0.008 -27.453 -3.731 1.00 0.00 C ATOM 488 CG GLU A 35 1.369 -28.151 -3.706 1.00 0.00 C ATOM 489 CD GLU A 35 1.786 -28.507 -5.134 1.00 0.00 C ATOM 490 OE1 GLU A 35 1.315 -29.516 -5.634 1.00 0.00 O ATOM 491 OE2 GLU A 35 2.568 -27.764 -5.705 1.00 0.00 O ATOM 0 H GLU A 35 0.802 -25.996 -1.612 1.00 0.00 H new ATOM 0 HA GLU A 35 0.679 -25.586 -4.584 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.600 -27.786 -2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.533 -27.718 -4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.115 -27.500 -3.249 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.316 -29.053 -3.096 1.00 0.00 H new ATOM 498 N CYS A 36 -1.525 -24.444 -4.456 1.00 0.00 N ATOM 499 CA CYS A 36 -2.833 -23.735 -4.370 1.00 0.00 C ATOM 500 C CYS A 36 -3.944 -24.755 -4.082 1.00 0.00 C ATOM 501 O CYS A 36 -4.193 -25.651 -4.865 1.00 0.00 O ATOM 502 CB CYS A 36 -3.061 -22.970 -5.698 1.00 0.00 C ATOM 503 SG CYS A 36 -4.524 -23.555 -6.607 1.00 0.00 S ATOM 0 H CYS A 36 -0.983 -24.248 -5.298 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.841 -23.011 -3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.173 -21.907 -5.485 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.179 -23.078 -6.330 1.00 0.00 H new ATOM 508 N THR A 37 -4.612 -24.627 -2.964 1.00 0.00 N ATOM 509 CA THR A 37 -5.699 -25.591 -2.638 1.00 0.00 C ATOM 510 C THR A 37 -7.005 -25.137 -3.299 1.00 0.00 C ATOM 511 O THR A 37 -7.254 -23.955 -3.425 1.00 0.00 O ATOM 512 CB THR A 37 -5.891 -25.651 -1.120 1.00 0.00 C ATOM 513 OG1 THR A 37 -4.917 -24.831 -0.489 1.00 0.00 O ATOM 514 CG2 THR A 37 -5.735 -27.094 -0.640 1.00 0.00 C ATOM 0 H THR A 37 -4.451 -23.899 -2.267 1.00 0.00 H new ATOM 0 HA THR A 37 -5.429 -26.579 -3.011 1.00 0.00 H new ATOM 0 HB THR A 37 -6.888 -25.293 -0.865 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.134 -24.738 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.872 -27.135 0.441 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.483 -27.722 -1.125 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.739 -27.456 -0.893 1.00 0.00 H new ATOM 522 N PRO A 38 -7.801 -26.096 -3.705 1.00 0.00 N ATOM 523 CA PRO A 38 -9.091 -25.818 -4.358 1.00 0.00 C ATOM 524 C PRO A 38 -10.021 -25.077 -3.392 1.00 0.00 C ATOM 525 O PRO A 38 -9.615 -24.648 -2.330 1.00 0.00 O ATOM 526 CB PRO A 38 -9.664 -27.198 -4.706 1.00 0.00 C ATOM 527 CG PRO A 38 -8.656 -28.265 -4.203 1.00 0.00 C ATOM 528 CD PRO A 38 -7.477 -27.526 -3.552 1.00 0.00 C ATOM 0 HA PRO A 38 -8.982 -25.188 -5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.637 -27.338 -4.235 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -9.814 -27.290 -5.782 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.132 -28.932 -3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.309 -28.883 -5.031 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.371 -27.798 -2.502 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.535 -27.773 -4.042 1.00 0.00 H new ATOM 536 N ARG A 39 -11.266 -24.925 -3.752 1.00 0.00 N ATOM 537 CA ARG A 39 -12.219 -24.213 -2.853 1.00 0.00 C ATOM 538 C ARG A 39 -12.807 -25.200 -1.842 1.00 0.00 C ATOM 539 O ARG A 39 -13.675 -25.988 -2.161 1.00 0.00 O ATOM 540 CB ARG A 39 -13.348 -23.606 -3.689 1.00 0.00 C ATOM 541 CG ARG A 39 -14.142 -24.725 -4.366 1.00 0.00 C ATOM 542 CD ARG A 39 -14.852 -24.171 -5.602 1.00 0.00 C ATOM 543 NE ARG A 39 -15.374 -22.806 -5.306 1.00 0.00 N ATOM 544 CZ ARG A 39 -16.342 -22.651 -4.446 1.00 0.00 C ATOM 545 NH1 ARG A 39 -17.332 -23.501 -4.415 1.00 0.00 N ATOM 546 NH2 ARG A 39 -16.322 -21.644 -3.616 1.00 0.00 N ATOM 0 H ARG A 39 -11.664 -25.262 -4.628 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.692 -23.421 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -14.006 -23.012 -3.054 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.936 -22.932 -4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.474 -25.538 -4.651 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -14.871 -25.140 -3.670 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.162 -24.133 -6.445 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -15.671 -24.830 -5.890 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.974 -21.994 -5.776 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -17.349 -24.288 -5.064 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -18.088 -23.379 -3.742 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -15.549 -20.978 -3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -17.079 -21.522 -2.943 1.00 0.00 H new ATOM 560 N LEU A 40 -12.341 -25.162 -0.624 1.00 0.00 N ATOM 561 CA LEU A 40 -12.871 -26.097 0.408 1.00 0.00 C ATOM 562 C LEU A 40 -13.544 -25.291 1.521 1.00 0.00 C ATOM 563 O LEU A 40 -13.065 -24.248 1.920 1.00 0.00 O ATOM 564 CB LEU A 40 -11.722 -26.917 0.995 1.00 0.00 C ATOM 565 CG LEU A 40 -12.260 -28.250 1.520 1.00 0.00 C ATOM 566 CD1 LEU A 40 -11.703 -29.395 0.672 1.00 0.00 C ATOM 567 CD2 LEU A 40 -11.828 -28.436 2.976 1.00 0.00 C ATOM 0 H LEU A 40 -11.615 -24.523 -0.299 1.00 0.00 H new ATOM 0 HA LEU A 40 -13.598 -26.770 -0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.962 -27.094 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.242 -26.364 1.802 1.00 0.00 H new ATOM 0 HG LEU A 40 -13.348 -28.251 1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -12.086 -30.344 1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -12.011 -29.263 -0.365 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.615 -29.395 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.211 -29.385 3.351 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.740 -28.435 3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -12.225 -27.621 3.580 1.00 0.00 H new ATOM 579 N ILE A 41 -14.651 -25.765 2.025 1.00 0.00 N ATOM 580 CA ILE A 41 -15.351 -25.023 3.112 1.00 0.00 C ATOM 581 C ILE A 41 -16.121 -26.010 3.991 1.00 0.00 C ATOM 582 O ILE A 41 -17.324 -26.141 3.883 1.00 0.00 O ATOM 583 CB ILE A 41 -16.328 -24.023 2.493 1.00 0.00 C ATOM 584 CG1 ILE A 41 -17.138 -23.344 3.599 1.00 0.00 C ATOM 585 CG2 ILE A 41 -17.278 -24.762 1.547 1.00 0.00 C ATOM 586 CD1 ILE A 41 -17.734 -22.040 3.065 1.00 0.00 C ATOM 0 H ILE A 41 -15.100 -26.632 1.732 1.00 0.00 H new ATOM 0 HA ILE A 41 -14.619 -24.491 3.720 1.00 0.00 H new ATOM 0 HB ILE A 41 -15.771 -23.268 1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -17.933 -24.006 3.942 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -16.500 -23.140 4.459 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -17.976 -24.052 1.104 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -16.702 -25.245 0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -17.833 -25.516 2.105 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -18.312 -21.555 3.852 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -16.930 -21.377 2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -18.385 -22.257 2.218 1.00 0.00 H new ATOM 598 N MET A 42 -15.435 -26.707 4.858 1.00 0.00 N ATOM 599 CA MET A 42 -16.120 -27.689 5.748 1.00 0.00 C ATOM 600 C MET A 42 -17.181 -28.455 4.954 1.00 0.00 C ATOM 601 O MET A 42 -17.164 -28.479 3.740 1.00 0.00 O ATOM 602 CB MET A 42 -16.785 -26.952 6.915 1.00 0.00 C ATOM 603 CG MET A 42 -17.890 -26.036 6.384 1.00 0.00 C ATOM 604 SD MET A 42 -18.781 -25.299 7.778 1.00 0.00 S ATOM 605 CE MET A 42 -19.654 -24.021 6.840 1.00 0.00 C ATOM 0 H MET A 42 -14.426 -26.638 4.988 1.00 0.00 H new ATOM 0 HA MET A 42 -15.384 -28.393 6.137 1.00 0.00 H new ATOM 0 HB2 MET A 42 -17.203 -27.670 7.621 1.00 0.00 H new ATOM 0 HB3 MET A 42 -16.043 -26.366 7.458 1.00 0.00 H new ATOM 0 HG2 MET A 42 -17.460 -25.254 5.758 1.00 0.00 H new ATOM 0 HG3 MET A 42 -18.578 -26.603 5.757 1.00 0.00 H new ATOM 0 HE1 MET A 42 -20.276 -23.435 7.516 1.00 0.00 H new ATOM 0 HE2 MET A 42 -18.929 -23.367 6.355 1.00 0.00 H new ATOM 0 HE3 MET A 42 -20.283 -24.491 6.084 1.00 0.00 H new ATOM 615 N GLU A 43 -18.103 -29.083 5.631 1.00 0.00 N ATOM 616 CA GLU A 43 -19.164 -29.846 4.913 1.00 0.00 C ATOM 617 C GLU A 43 -20.228 -28.877 4.396 1.00 0.00 C ATOM 618 O GLU A 43 -20.905 -28.218 5.159 1.00 0.00 O ATOM 619 CB GLU A 43 -19.809 -30.848 5.873 1.00 0.00 C ATOM 620 CG GLU A 43 -20.078 -32.160 5.132 1.00 0.00 C ATOM 621 CD GLU A 43 -21.423 -32.734 5.581 1.00 0.00 C ATOM 622 OE1 GLU A 43 -22.437 -32.152 5.235 1.00 0.00 O ATOM 623 OE2 GLU A 43 -21.415 -33.745 6.262 1.00 0.00 O ATOM 0 H GLU A 43 -18.168 -29.101 6.649 1.00 0.00 H new ATOM 0 HA GLU A 43 -18.722 -30.381 4.073 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -19.153 -31.026 6.725 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -20.741 -30.443 6.268 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -20.086 -31.987 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -19.280 -32.874 5.334 1.00 0.00 H new ATOM 630 N GLY A 44 -20.381 -28.785 3.103 1.00 0.00 N ATOM 631 CA GLY A 44 -21.402 -27.859 2.537 1.00 0.00 C ATOM 632 C GLY A 44 -22.601 -28.667 2.039 1.00 0.00 C ATOM 633 O GLY A 44 -23.697 -28.548 2.549 1.00 0.00 O ATOM 0 H GLY A 44 -19.843 -29.311 2.414 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -21.721 -27.144 3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -20.972 -27.283 1.717 1.00 0.00 H new ATOM 637 N LEU A 45 -22.405 -29.487 1.042 1.00 0.00 N ATOM 638 CA LEU A 45 -23.535 -30.299 0.513 1.00 0.00 C ATOM 639 C LEU A 45 -24.661 -29.369 0.055 1.00 0.00 C ATOM 640 O LEU A 45 -25.820 -29.732 0.061 1.00 0.00 O ATOM 641 CB LEU A 45 -24.056 -31.221 1.618 1.00 0.00 C ATOM 642 CG LEU A 45 -24.277 -32.626 1.054 1.00 0.00 C ATOM 643 CD1 LEU A 45 -23.346 -33.613 1.762 1.00 0.00 C ATOM 644 CD2 LEU A 45 -25.731 -33.044 1.283 1.00 0.00 C ATOM 0 H LEU A 45 -21.511 -29.629 0.572 1.00 0.00 H new ATOM 0 HA LEU A 45 -23.191 -30.897 -0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -23.343 -31.257 2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -24.990 -30.829 2.022 1.00 0.00 H new ATOM 0 HG LEU A 45 -24.062 -32.626 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -23.503 -34.614 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -22.310 -33.316 1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -23.561 -33.613 2.831 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -25.889 -34.045 0.881 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -25.946 -33.044 2.352 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -26.395 -32.342 0.779 1.00 0.00 H new ATOM 656 N SER A 46 -24.329 -28.170 -0.345 1.00 0.00 N ATOM 657 CA SER A 46 -25.382 -27.219 -0.802 1.00 0.00 C ATOM 658 C SER A 46 -25.519 -27.300 -2.324 1.00 0.00 C ATOM 659 O SER A 46 -26.610 -27.289 -2.860 1.00 0.00 O ATOM 660 CB SER A 46 -24.993 -25.795 -0.401 1.00 0.00 C ATOM 661 OG SER A 46 -23.994 -25.311 -1.286 1.00 0.00 O ATOM 0 H SER A 46 -23.375 -27.809 -0.375 1.00 0.00 H new ATOM 0 HA SER A 46 -26.333 -27.481 -0.337 1.00 0.00 H new ATOM 0 HB2 SER A 46 -25.868 -25.145 -0.432 1.00 0.00 H new ATOM 0 HB3 SER A 46 -24.623 -25.783 0.624 1.00 0.00 H new ATOM 0 HG SER A 46 -23.745 -24.398 -1.031 1.00 0.00 H new ATOM 667 N PHE A 47 -24.422 -27.380 -3.025 1.00 0.00 N ATOM 668 CA PHE A 47 -24.493 -27.460 -4.512 1.00 0.00 C ATOM 669 C PHE A 47 -23.271 -28.215 -5.038 1.00 0.00 C ATOM 670 O PHE A 47 -22.199 -27.661 -5.175 1.00 0.00 O ATOM 671 CB PHE A 47 -24.514 -26.048 -5.099 1.00 0.00 C ATOM 672 CG PHE A 47 -25.916 -25.454 -4.949 1.00 0.00 C ATOM 673 CD1 PHE A 47 -26.992 -26.020 -5.611 1.00 0.00 C ATOM 674 CD2 PHE A 47 -26.126 -24.344 -4.152 1.00 0.00 C ATOM 675 CE1 PHE A 47 -28.256 -25.483 -5.477 1.00 0.00 C ATOM 676 CE2 PHE A 47 -27.391 -23.808 -4.018 1.00 0.00 C ATOM 677 CZ PHE A 47 -28.455 -24.378 -4.681 1.00 0.00 C ATOM 0 H PHE A 47 -23.480 -27.393 -2.633 1.00 0.00 H new ATOM 0 HA PHE A 47 -25.401 -27.987 -4.806 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -23.785 -25.419 -4.588 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -24.230 -26.076 -6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -26.841 -26.887 -6.236 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -25.295 -23.893 -3.631 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -29.090 -25.930 -5.997 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -27.546 -22.941 -3.393 1.00 0.00 H new ATOM 0 HZ PHE A 47 -29.445 -23.958 -4.576 1.00 0.00 H new ATOM 687 N ALA A 48 -23.423 -29.476 -5.336 1.00 0.00 N ATOM 688 CA ALA A 48 -22.271 -30.265 -5.853 1.00 0.00 C ATOM 689 C ALA A 48 -21.056 -30.044 -4.948 1.00 0.00 C ATOM 690 O ALA A 48 -20.924 -30.774 -3.978 1.00 0.00 O ATOM 691 CB ALA A 48 -21.936 -29.809 -7.275 1.00 0.00 C ATOM 692 OXT ALA A 48 -20.280 -29.150 -5.240 1.00 0.00 O ATOM 0 H ALA A 48 -24.297 -29.994 -5.243 1.00 0.00 H new ATOM 0 HA ALA A 48 -22.531 -31.324 -5.863 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -21.093 -30.387 -7.653 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -22.801 -29.964 -7.920 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -21.676 -28.751 -7.266 1.00 0.00 H new TER 698 ALA A 48