USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 9 THR OG1 : rot 57:sc= 1.33 USER MOD Set 1.2: A 26 LYS NZ :NH3+ -135:sc= 1.09 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -157:sc= 1.02 (180deg=0.875) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -124:sc= 0.377 (180deg=-0.829) USER MOD Single : A 12 SER OG : rot -12:sc= 0.751 USER MOD Single : A 16 ASN : amide:sc= 0.816 K(o=0.82,f=-7.1!) USER MOD Single : A 17 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.01) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.0146 (180deg=-0.189) USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= 1.2 (180deg=-1.21) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -98:sc= -1.92! USER MOD Single : A 33 HIS : no HD1:sc= -0.0719 X(o=-0.072,f=-0.13) USER MOD Single : A 35 SER OG : rot -85:sc= 1.22 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 147:sc= -0.171! (180deg=-3.38!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.570 10.726 -6.941 1.00 0.00 N ATOM 2 CA ALA A 1 -12.829 9.496 -6.162 1.00 0.00 C ATOM 3 C ALA A 1 -11.519 8.897 -5.676 1.00 0.00 C ATOM 4 O ALA A 1 -10.449 9.288 -6.137 1.00 0.00 O ATOM 5 CB ALA A 1 -13.603 8.488 -7.000 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.420 11.326 -6.936 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.776 11.246 -6.515 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.331 10.472 -7.921 1.00 0.00 H new ATOM 0 HA ALA A 1 -13.435 9.753 -5.293 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -13.785 7.589 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.556 8.922 -7.303 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.023 8.230 -7.886 1.00 0.00 H new ATOM 13 N THR A 2 -11.606 7.960 -4.744 1.00 0.00 N ATOM 14 CA THR A 2 -10.425 7.311 -4.203 1.00 0.00 C ATOM 15 C THR A 2 -10.443 5.831 -4.561 1.00 0.00 C ATOM 16 O THR A 2 -11.275 5.071 -4.066 1.00 0.00 O ATOM 17 CB THR A 2 -10.358 7.476 -2.674 1.00 0.00 C ATOM 18 OG1 THR A 2 -10.625 8.843 -2.326 1.00 0.00 O ATOM 19 CG2 THR A 2 -8.990 7.074 -2.142 1.00 0.00 C ATOM 0 H THR A 2 -12.486 7.632 -4.346 1.00 0.00 H new ATOM 0 HA THR A 2 -9.544 7.782 -4.638 1.00 0.00 H new ATOM 0 HB THR A 2 -11.108 6.825 -2.224 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.584 8.947 -1.352 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.969 7.200 -1.060 1.00 0.00 H new ATOM 0 HG22 THR A 2 -8.796 6.030 -2.390 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.224 7.703 -2.595 1.00 0.00 H new ATOM 27 N CYS A 3 -9.538 5.435 -5.435 1.00 0.00 N ATOM 28 CA CYS A 3 -9.455 4.055 -5.878 1.00 0.00 C ATOM 29 C CYS A 3 -8.416 3.278 -5.084 1.00 0.00 C ATOM 30 O CYS A 3 -7.273 3.715 -4.943 1.00 0.00 O ATOM 31 CB CYS A 3 -9.133 4.006 -7.373 1.00 0.00 C ATOM 32 SG CYS A 3 -10.555 4.396 -8.443 1.00 0.00 S ATOM 0 H CYS A 3 -8.845 6.054 -5.855 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.422 3.583 -5.705 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.327 4.708 -7.585 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.763 3.012 -7.623 1.00 0.00 H new ATOM 37 N LYS A 4 -8.819 2.118 -4.580 1.00 0.00 N ATOM 38 CA LYS A 4 -7.925 1.264 -3.814 1.00 0.00 C ATOM 39 C LYS A 4 -7.676 -0.033 -4.559 1.00 0.00 C ATOM 40 O LYS A 4 -8.605 -0.657 -5.069 1.00 0.00 O ATOM 41 CB LYS A 4 -8.505 0.934 -2.441 1.00 0.00 C ATOM 42 CG LYS A 4 -7.537 0.146 -1.570 1.00 0.00 C ATOM 43 CD LYS A 4 -8.253 -0.855 -0.678 1.00 0.00 C ATOM 44 CE LYS A 4 -8.880 -1.993 -1.482 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.864 -2.785 -2.236 1.00 0.00 N ATOM 0 H LYS A 4 -9.763 1.748 -4.690 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.991 1.809 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.774 1.860 -1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.424 0.361 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.825 -0.380 -2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.963 0.836 -0.951 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.548 -1.267 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.029 -0.343 -0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.424 -2.654 -0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.608 -1.582 -2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.110 -2.794 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.926 -2.354 -2.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.847 -3.760 -1.876 1.00 0.00 H new ATOM 59 N ALA A 5 -6.425 -0.442 -4.590 1.00 0.00 N ATOM 60 CA ALA A 5 -6.031 -1.672 -5.247 1.00 0.00 C ATOM 61 C ALA A 5 -4.685 -2.108 -4.713 1.00 0.00 C ATOM 62 O ALA A 5 -3.769 -1.296 -4.600 1.00 0.00 O ATOM 63 CB ALA A 5 -5.971 -1.483 -6.757 1.00 0.00 C ATOM 0 H ALA A 5 -5.653 0.068 -4.161 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.772 -2.444 -5.039 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.673 -2.419 -7.229 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.953 -1.187 -7.126 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.244 -0.708 -6.998 1.00 0.00 H new ATOM 69 N GLU A 6 -4.571 -3.375 -4.364 1.00 0.00 N ATOM 70 CA GLU A 6 -3.334 -3.897 -3.836 1.00 0.00 C ATOM 71 C GLU A 6 -2.275 -3.867 -4.920 1.00 0.00 C ATOM 72 O GLU A 6 -2.557 -4.175 -6.079 1.00 0.00 O ATOM 73 CB GLU A 6 -3.506 -5.321 -3.286 1.00 0.00 C ATOM 74 CG GLU A 6 -4.412 -5.419 -2.057 1.00 0.00 C ATOM 75 CD GLU A 6 -5.892 -5.169 -2.332 1.00 0.00 C ATOM 76 OE1 GLU A 6 -6.295 -5.081 -3.506 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.667 -5.061 -1.356 1.00 0.00 O ATOM 0 H GLU A 6 -5.324 -4.060 -4.438 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.022 -3.268 -3.002 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.913 -5.955 -4.074 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.524 -5.720 -3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.301 -6.411 -1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.069 -4.701 -1.312 1.00 0.00 H new ATOM 84 N CYS A 7 -1.076 -3.461 -4.538 1.00 0.00 N ATOM 85 CA CYS A 7 0.038 -3.354 -5.478 1.00 0.00 C ATOM 86 C CYS A 7 0.206 -4.656 -6.259 1.00 0.00 C ATOM 87 O CYS A 7 0.314 -5.732 -5.672 1.00 0.00 O ATOM 88 CB CYS A 7 1.339 -3.011 -4.742 1.00 0.00 C ATOM 89 SG CYS A 7 2.727 -2.578 -5.850 1.00 0.00 S ATOM 0 H CYS A 7 -0.844 -3.198 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.187 -2.550 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.153 -2.176 -4.066 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.631 -3.861 -4.126 1.00 0.00 H new ATOM 94 N PRO A 8 0.203 -4.570 -7.602 1.00 0.00 N ATOM 95 CA PRO A 8 0.333 -5.743 -8.476 1.00 0.00 C ATOM 96 C PRO A 8 1.598 -6.542 -8.191 1.00 0.00 C ATOM 97 O PRO A 8 1.573 -7.769 -8.137 1.00 0.00 O ATOM 98 CB PRO A 8 0.384 -5.141 -9.884 1.00 0.00 C ATOM 99 CG PRO A 8 -0.271 -3.809 -9.756 1.00 0.00 C ATOM 100 CD PRO A 8 0.047 -3.323 -8.371 1.00 0.00 C ATOM 0 HA PRO A 8 -0.486 -6.448 -8.332 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.411 -5.044 -10.235 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.140 -5.771 -10.602 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.104 -3.116 -10.509 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.348 -3.888 -9.904 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.957 -2.723 -8.354 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.752 -2.700 -7.970 1.00 0.00 H new ATOM 108 N THR A 9 2.701 -5.838 -7.998 1.00 0.00 N ATOM 109 CA THR A 9 3.969 -6.483 -7.707 1.00 0.00 C ATOM 110 C THR A 9 4.132 -6.706 -6.207 1.00 0.00 C ATOM 111 O THR A 9 5.152 -6.337 -5.623 1.00 0.00 O ATOM 112 CB THR A 9 5.152 -5.650 -8.237 1.00 0.00 C ATOM 113 OG1 THR A 9 5.060 -4.299 -7.760 1.00 0.00 O ATOM 114 CG2 THR A 9 5.181 -5.653 -9.758 1.00 0.00 C ATOM 0 H THR A 9 2.743 -4.820 -8.038 1.00 0.00 H new ATOM 0 HA THR A 9 3.967 -7.449 -8.213 1.00 0.00 H new ATOM 0 HB THR A 9 6.074 -6.102 -7.870 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.026 -4.299 -6.781 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.025 -5.058 -10.107 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.285 -6.677 -10.118 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.254 -5.226 -10.140 1.00 0.00 H new ATOM 122 N TRP A 10 3.123 -7.299 -5.586 1.00 0.00 N ATOM 123 CA TRP A 10 3.160 -7.556 -4.158 1.00 0.00 C ATOM 124 C TRP A 10 2.667 -8.965 -3.854 1.00 0.00 C ATOM 125 O TRP A 10 1.501 -9.285 -4.082 1.00 0.00 O ATOM 126 CB TRP A 10 2.293 -6.537 -3.413 1.00 0.00 C ATOM 127 CG TRP A 10 2.512 -6.545 -1.933 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.744 -7.165 -0.992 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.559 -5.875 -1.226 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.271 -6.948 0.262 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.385 -6.152 0.142 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.633 -5.074 -1.622 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.252 -5.653 1.115 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.486 -4.579 -0.657 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.291 -4.869 0.697 1.00 0.00 C ATOM 0 H TRP A 10 2.270 -7.610 -6.050 1.00 0.00 H new ATOM 0 HA TRP A 10 4.193 -7.463 -3.822 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.503 -5.540 -3.799 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.243 -6.744 -3.619 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.854 -7.741 -1.199 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.896 -7.317 1.136 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.793 -4.846 -2.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.107 -5.878 2.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.318 -3.957 -0.952 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.976 -4.465 1.428 1.00 0.00 H new ATOM 146 N ASP A 11 3.559 -9.790 -3.327 1.00 0.00 N ATOM 147 CA ASP A 11 3.231 -11.166 -2.971 1.00 0.00 C ATOM 148 C ASP A 11 4.111 -11.604 -1.807 1.00 0.00 C ATOM 149 O ASP A 11 4.943 -12.504 -1.928 1.00 0.00 O ATOM 150 CB ASP A 11 3.423 -12.105 -4.165 1.00 0.00 C ATOM 151 CG ASP A 11 2.810 -13.475 -3.928 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.117 -13.650 -2.900 1.00 0.00 O ATOM 153 OD2 ASP A 11 3.007 -14.369 -4.778 1.00 0.00 O ATOM 0 H ASP A 11 4.526 -9.529 -3.134 1.00 0.00 H new ATOM 0 HA ASP A 11 2.182 -11.214 -2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.974 -11.657 -5.052 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.488 -12.217 -4.369 1.00 0.00 H new ATOM 158 N SER A 12 3.946 -10.928 -0.681 1.00 0.00 N ATOM 159 CA SER A 12 4.728 -11.209 0.513 1.00 0.00 C ATOM 160 C SER A 12 4.005 -10.682 1.745 1.00 0.00 C ATOM 161 O SER A 12 3.114 -9.835 1.635 1.00 0.00 O ATOM 162 CB SER A 12 6.118 -10.567 0.413 1.00 0.00 C ATOM 163 OG SER A 12 6.841 -11.069 -0.699 1.00 0.00 O ATOM 0 H SER A 12 3.270 -10.173 -0.569 1.00 0.00 H new ATOM 0 HA SER A 12 4.848 -12.289 0.600 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.015 -9.485 0.324 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.676 -10.760 1.329 1.00 0.00 H new ATOM 0 HG SER A 12 6.380 -11.854 -1.061 1.00 0.00 H new ATOM 169 N VAL A 13 4.393 -11.175 2.914 1.00 0.00 N ATOM 170 CA VAL A 13 3.780 -10.741 4.158 1.00 0.00 C ATOM 171 C VAL A 13 4.338 -9.379 4.549 1.00 0.00 C ATOM 172 O VAL A 13 5.533 -9.231 4.803 1.00 0.00 O ATOM 173 CB VAL A 13 4.034 -11.751 5.299 1.00 0.00 C ATOM 174 CG1 VAL A 13 3.361 -11.299 6.587 1.00 0.00 C ATOM 175 CG2 VAL A 13 3.553 -13.139 4.900 1.00 0.00 C ATOM 0 H VAL A 13 5.128 -11.874 3.025 1.00 0.00 H new ATOM 0 HA VAL A 13 2.703 -10.675 4.001 1.00 0.00 H new ATOM 0 HB VAL A 13 5.108 -11.796 5.479 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.555 -12.028 7.374 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.759 -10.329 6.884 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.286 -11.217 6.426 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.740 -13.837 5.716 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.484 -13.107 4.688 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.090 -13.468 4.010 1.00 0.00 H new ATOM 185 N CYS A 14 3.468 -8.388 4.559 1.00 0.00 N ATOM 186 CA CYS A 14 3.855 -7.027 4.880 1.00 0.00 C ATOM 187 C CYS A 14 3.826 -6.753 6.380 1.00 0.00 C ATOM 188 O CYS A 14 2.960 -7.247 7.104 1.00 0.00 O ATOM 189 CB CYS A 14 2.935 -6.049 4.157 1.00 0.00 C ATOM 190 SG CYS A 14 3.129 -4.322 4.683 1.00 0.00 S ATOM 0 H CYS A 14 2.477 -8.502 4.346 1.00 0.00 H new ATOM 0 HA CYS A 14 4.884 -6.892 4.546 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.123 -6.114 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.901 -6.353 4.318 1.00 0.00 H new ATOM 195 N ILE A 15 4.769 -5.933 6.826 1.00 0.00 N ATOM 196 CA ILE A 15 4.864 -5.539 8.222 1.00 0.00 C ATOM 197 C ILE A 15 5.000 -4.020 8.300 1.00 0.00 C ATOM 198 O ILE A 15 4.140 -3.326 8.856 1.00 0.00 O ATOM 199 CB ILE A 15 6.073 -6.199 8.926 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.994 -7.726 8.813 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.134 -5.775 10.390 1.00 0.00 C ATOM 202 CD1 ILE A 15 7.208 -8.443 9.366 1.00 0.00 C ATOM 0 H ILE A 15 5.488 -5.524 6.229 1.00 0.00 H new ATOM 0 HA ILE A 15 3.960 -5.872 8.732 1.00 0.00 H new ATOM 0 HB ILE A 15 6.984 -5.864 8.431 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.106 -8.075 9.340 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.869 -7.998 7.765 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.990 -6.248 10.870 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.237 -4.692 10.451 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.219 -6.082 10.896 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.079 -9.519 9.251 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.098 -8.124 8.823 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.323 -8.202 10.423 1.00 0.00 H new ATOM 214 N ASN A 16 6.074 -3.510 7.705 1.00 0.00 N ATOM 215 CA ASN A 16 6.334 -2.076 7.666 1.00 0.00 C ATOM 216 C ASN A 16 5.511 -1.445 6.542 1.00 0.00 C ATOM 217 O ASN A 16 5.256 -2.085 5.525 1.00 0.00 O ATOM 218 CB ASN A 16 7.832 -1.812 7.464 1.00 0.00 C ATOM 219 CG ASN A 16 8.226 -0.375 7.761 1.00 0.00 C ATOM 220 OD1 ASN A 16 7.780 0.557 7.096 1.00 0.00 O ATOM 221 ND2 ASN A 16 9.067 -0.187 8.765 1.00 0.00 N ATOM 0 H ASN A 16 6.784 -4.075 7.239 1.00 0.00 H new ATOM 0 HA ASN A 16 6.041 -1.626 8.614 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.403 -2.480 8.108 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.102 -2.052 6.436 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.366 0.757 9.010 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.416 -0.986 9.294 1.00 0.00 H new ATOM 228 N LYS A 17 5.071 -0.209 6.738 1.00 0.00 N ATOM 229 CA LYS A 17 4.245 0.480 5.744 1.00 0.00 C ATOM 230 C LYS A 17 5.078 1.011 4.573 1.00 0.00 C ATOM 231 O LYS A 17 4.573 1.123 3.455 1.00 0.00 O ATOM 232 CB LYS A 17 3.456 1.621 6.401 1.00 0.00 C ATOM 233 CG LYS A 17 2.765 1.227 7.705 1.00 0.00 C ATOM 234 CD LYS A 17 2.155 -0.168 7.632 1.00 0.00 C ATOM 235 CE LYS A 17 1.797 -0.705 9.011 1.00 0.00 C ATOM 236 NZ LYS A 17 1.562 -2.179 8.994 1.00 0.00 N ATOM 0 H LYS A 17 5.270 0.340 7.574 1.00 0.00 H new ATOM 0 HA LYS A 17 3.545 -0.251 5.340 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.134 2.452 6.597 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.705 1.982 5.698 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.485 1.265 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.984 1.952 7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.260 -0.141 7.010 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.858 -0.847 7.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.601 -0.474 9.710 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.903 -0.200 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.097 -2.467 9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.953 -2.424 8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.472 -2.675 8.905 1.00 0.00 H new ATOM 250 N LYS A 18 6.347 1.336 4.836 1.00 0.00 N ATOM 251 CA LYS A 18 7.250 1.864 3.803 1.00 0.00 C ATOM 252 C LYS A 18 7.270 0.984 2.540 1.00 0.00 C ATOM 253 O LYS A 18 7.077 1.500 1.440 1.00 0.00 O ATOM 254 CB LYS A 18 8.671 2.036 4.358 1.00 0.00 C ATOM 255 CG LYS A 18 9.611 2.770 3.410 1.00 0.00 C ATOM 256 CD LYS A 18 10.979 2.998 4.037 1.00 0.00 C ATOM 257 CE LYS A 18 11.758 1.699 4.191 1.00 0.00 C ATOM 258 NZ LYS A 18 12.134 1.115 2.874 1.00 0.00 N ATOM 0 H LYS A 18 6.775 1.243 5.757 1.00 0.00 H new ATOM 0 HA LYS A 18 6.863 2.841 3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.620 2.581 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.087 1.053 4.580 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.723 2.194 2.491 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.173 3.729 3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.550 3.692 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.857 3.466 5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.659 1.884 4.776 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.158 0.980 4.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.853 0.377 3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.293 0.699 2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.519 1.861 2.261 1.00 0.00 H new ATOM 272 N PRO A 19 7.497 -0.352 2.662 1.00 0.00 N ATOM 273 CA PRO A 19 7.514 -1.263 1.503 1.00 0.00 C ATOM 274 C PRO A 19 6.291 -1.078 0.612 1.00 0.00 C ATOM 275 O PRO A 19 6.391 -1.050 -0.619 1.00 0.00 O ATOM 276 CB PRO A 19 7.468 -2.646 2.156 1.00 0.00 C ATOM 277 CG PRO A 19 8.163 -2.455 3.452 1.00 0.00 C ATOM 278 CD PRO A 19 7.756 -1.086 3.920 1.00 0.00 C ATOM 0 HA PRO A 19 8.378 -1.095 0.860 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.442 -2.986 2.300 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.968 -3.394 1.541 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.871 -3.220 4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.244 -2.525 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.868 -1.125 4.551 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.543 -0.612 4.506 1.00 0.00 H new ATOM 286 N CYS A 20 5.139 -0.946 1.254 1.00 0.00 N ATOM 287 CA CYS A 20 3.885 -0.761 0.550 1.00 0.00 C ATOM 288 C CYS A 20 3.868 0.569 -0.197 1.00 0.00 C ATOM 289 O CYS A 20 3.590 0.611 -1.394 1.00 0.00 O ATOM 290 CB CYS A 20 2.714 -0.825 1.530 1.00 0.00 C ATOM 291 SG CYS A 20 1.087 -0.755 0.725 1.00 0.00 S ATOM 0 H CYS A 20 5.051 -0.964 2.270 1.00 0.00 H new ATOM 0 HA CYS A 20 3.785 -1.565 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.785 -1.746 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.797 0.001 2.236 1.00 0.00 H new ATOM 296 N VAL A 21 4.179 1.650 0.513 1.00 0.00 N ATOM 297 CA VAL A 21 4.205 2.985 -0.082 1.00 0.00 C ATOM 298 C VAL A 21 5.106 3.011 -1.314 1.00 0.00 C ATOM 299 O VAL A 21 4.760 3.609 -2.333 1.00 0.00 O ATOM 300 CB VAL A 21 4.690 4.041 0.936 1.00 0.00 C ATOM 301 CG1 VAL A 21 4.741 5.425 0.308 1.00 0.00 C ATOM 302 CG2 VAL A 21 3.797 4.048 2.167 1.00 0.00 C ATOM 0 H VAL A 21 4.417 1.628 1.505 1.00 0.00 H new ATOM 0 HA VAL A 21 3.185 3.230 -0.380 1.00 0.00 H new ATOM 0 HB VAL A 21 5.701 3.772 1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.086 6.148 1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.428 5.416 -0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.746 5.705 -0.036 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.155 4.798 2.872 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.774 4.285 1.873 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.821 3.066 2.639 1.00 0.00 H new ATOM 312 N ALA A 22 6.249 2.342 -1.222 1.00 0.00 N ATOM 313 CA ALA A 22 7.184 2.272 -2.338 1.00 0.00 C ATOM 314 C ALA A 22 6.545 1.550 -3.522 1.00 0.00 C ATOM 315 O ALA A 22 6.644 1.998 -4.668 1.00 0.00 O ATOM 316 CB ALA A 22 8.466 1.571 -1.912 1.00 0.00 C ATOM 0 H ALA A 22 6.551 1.841 -0.387 1.00 0.00 H new ATOM 0 HA ALA A 22 7.433 3.287 -2.648 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.154 1.527 -2.756 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.929 2.124 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.234 0.559 -1.579 1.00 0.00 H new ATOM 322 N CYS A 23 5.870 0.441 -3.228 1.00 0.00 N ATOM 323 CA CYS A 23 5.190 -0.345 -4.251 1.00 0.00 C ATOM 324 C CYS A 23 4.095 0.493 -4.907 1.00 0.00 C ATOM 325 O CYS A 23 3.941 0.502 -6.128 1.00 0.00 O ATOM 326 CB CYS A 23 4.583 -1.609 -3.625 1.00 0.00 C ATOM 327 SG CYS A 23 4.393 -3.017 -4.774 1.00 0.00 S ATOM 0 H CYS A 23 5.780 0.066 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 23 5.913 -0.641 -5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.210 -1.921 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.605 -1.360 -3.213 1.00 0.00 H new ATOM 332 N CYS A 24 3.345 1.198 -4.078 1.00 0.00 N ATOM 333 CA CYS A 24 2.259 2.047 -4.540 1.00 0.00 C ATOM 334 C CYS A 24 2.771 3.222 -5.366 1.00 0.00 C ATOM 335 O CYS A 24 2.176 3.580 -6.379 1.00 0.00 O ATOM 336 CB CYS A 24 1.464 2.547 -3.340 1.00 0.00 C ATOM 337 SG CYS A 24 0.703 1.204 -2.381 1.00 0.00 S ATOM 0 H CYS A 24 3.471 1.199 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 24 1.613 1.455 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.123 3.122 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.684 3.226 -3.685 1.00 0.00 H new ATOM 342 N LYS A 25 3.870 3.822 -4.928 1.00 0.00 N ATOM 343 CA LYS A 25 4.448 4.961 -5.630 1.00 0.00 C ATOM 344 C LYS A 25 4.902 4.574 -7.033 1.00 0.00 C ATOM 345 O LYS A 25 4.598 5.274 -7.998 1.00 0.00 O ATOM 346 CB LYS A 25 5.602 5.560 -4.819 1.00 0.00 C ATOM 347 CG LYS A 25 5.208 6.814 -4.043 1.00 0.00 C ATOM 348 CD LYS A 25 3.858 6.651 -3.358 1.00 0.00 C ATOM 349 CE LYS A 25 3.378 7.952 -2.733 1.00 0.00 C ATOM 350 NZ LYS A 25 3.945 8.175 -1.377 1.00 0.00 N ATOM 0 H LYS A 25 4.379 3.539 -4.090 1.00 0.00 H new ATOM 0 HA LYS A 25 3.675 5.722 -5.737 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.973 4.810 -4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.424 5.802 -5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.971 7.035 -3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.171 7.666 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.122 6.304 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.932 5.884 -2.587 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.653 8.785 -3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.290 7.942 -2.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.971 9.195 -1.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.351 7.697 -0.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.910 7.789 -1.336 1.00 0.00 H new ATOM 364 N LYS A 26 5.604 3.451 -7.155 1.00 0.00 N ATOM 365 CA LYS A 26 6.058 2.993 -8.466 1.00 0.00 C ATOM 366 C LYS A 26 4.860 2.587 -9.328 1.00 0.00 C ATOM 367 O LYS A 26 4.901 2.691 -10.553 1.00 0.00 O ATOM 368 CB LYS A 26 7.051 1.830 -8.344 1.00 0.00 C ATOM 369 CG LYS A 26 6.486 0.614 -7.638 1.00 0.00 C ATOM 370 CD LYS A 26 7.386 -0.599 -7.778 1.00 0.00 C ATOM 371 CE LYS A 26 6.804 -1.787 -7.035 1.00 0.00 C ATOM 372 NZ LYS A 26 7.499 -3.057 -7.369 1.00 0.00 N ATOM 0 H LYS A 26 5.868 2.849 -6.375 1.00 0.00 H new ATOM 0 HA LYS A 26 6.578 3.821 -8.948 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.380 1.539 -9.342 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.934 2.174 -7.805 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.347 0.841 -6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.502 0.383 -8.046 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.508 -0.847 -8.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.377 -0.370 -7.387 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.872 -1.610 -5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.745 -1.880 -7.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.795 -3.804 -7.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.073 -2.924 -8.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.116 -3.333 -6.579 1.00 0.00 H new ATOM 386 N ALA A 27 3.790 2.133 -8.674 1.00 0.00 N ATOM 387 CA ALA A 27 2.574 1.721 -9.372 1.00 0.00 C ATOM 388 C ALA A 27 1.728 2.930 -9.784 1.00 0.00 C ATOM 389 O ALA A 27 0.633 2.776 -10.326 1.00 0.00 O ATOM 390 CB ALA A 27 1.761 0.771 -8.504 1.00 0.00 C ATOM 0 H ALA A 27 3.742 2.042 -7.659 1.00 0.00 H new ATOM 0 HA ALA A 27 2.871 1.199 -10.282 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.858 0.473 -9.038 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.356 -0.113 -8.276 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.485 1.272 -7.576 1.00 0.00 H new ATOM 396 N LYS A 28 2.262 4.127 -9.535 1.00 0.00 N ATOM 397 CA LYS A 28 1.603 5.388 -9.882 1.00 0.00 C ATOM 398 C LYS A 28 0.355 5.642 -9.023 1.00 0.00 C ATOM 399 O LYS A 28 -0.660 6.166 -9.500 1.00 0.00 O ATOM 400 CB LYS A 28 1.259 5.409 -11.379 1.00 0.00 C ATOM 401 CG LYS A 28 1.035 6.801 -11.952 1.00 0.00 C ATOM 402 CD LYS A 28 0.820 6.752 -13.457 1.00 0.00 C ATOM 403 CE LYS A 28 2.028 6.166 -14.177 1.00 0.00 C ATOM 404 NZ LYS A 28 1.789 6.023 -15.640 1.00 0.00 N ATOM 0 H LYS A 28 3.169 4.250 -9.084 1.00 0.00 H new ATOM 0 HA LYS A 28 2.300 6.199 -9.670 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.065 4.927 -11.932 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.361 4.813 -11.542 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.169 7.258 -11.474 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.894 7.432 -11.726 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.063 6.153 -13.680 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.626 7.757 -13.830 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.894 6.806 -14.012 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.266 5.191 -13.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.635 5.621 -16.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.978 5.392 -15.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.587 6.956 -16.052 1.00 0.00 H new ATOM 418 N PHE A 29 0.450 5.307 -7.745 1.00 0.00 N ATOM 419 CA PHE A 29 -0.641 5.535 -6.805 1.00 0.00 C ATOM 420 C PHE A 29 -0.271 6.688 -5.879 1.00 0.00 C ATOM 421 O PHE A 29 0.908 6.897 -5.590 1.00 0.00 O ATOM 422 CB PHE A 29 -0.962 4.273 -5.994 1.00 0.00 C ATOM 423 CG PHE A 29 -1.800 3.267 -6.740 1.00 0.00 C ATOM 424 CD1 PHE A 29 -1.259 2.518 -7.771 1.00 0.00 C ATOM 425 CD2 PHE A 29 -3.134 3.073 -6.409 1.00 0.00 C ATOM 426 CE1 PHE A 29 -2.027 1.595 -8.455 1.00 0.00 C ATOM 427 CE2 PHE A 29 -3.906 2.152 -7.090 1.00 0.00 C ATOM 428 CZ PHE A 29 -3.352 1.411 -8.114 1.00 0.00 C ATOM 0 H PHE A 29 1.276 4.874 -7.332 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.538 5.791 -7.369 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.028 3.800 -5.691 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.484 4.562 -5.082 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.223 2.657 -8.044 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.574 3.650 -5.609 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.591 1.017 -9.256 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.943 2.012 -6.821 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.953 0.689 -8.647 1.00 0.00 H new ATOM 438 N SER A 30 -1.275 7.439 -5.439 1.00 0.00 N ATOM 439 CA SER A 30 -1.064 8.591 -4.564 1.00 0.00 C ATOM 440 C SER A 30 -0.300 8.191 -3.306 1.00 0.00 C ATOM 441 O SER A 30 0.607 8.898 -2.870 1.00 0.00 O ATOM 442 CB SER A 30 -2.411 9.207 -4.194 1.00 0.00 C ATOM 443 OG SER A 30 -3.288 9.189 -5.307 1.00 0.00 O ATOM 0 H SER A 30 -2.253 7.270 -5.676 1.00 0.00 H new ATOM 0 HA SER A 30 -0.465 9.328 -5.098 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.854 8.655 -3.365 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.267 10.232 -3.853 1.00 0.00 H new ATOM 0 HG SER A 30 -3.272 10.063 -5.750 1.00 0.00 H new ATOM 449 N ASP A 31 -0.665 7.043 -2.747 1.00 0.00 N ATOM 450 CA ASP A 31 -0.017 6.511 -1.554 1.00 0.00 C ATOM 451 C ASP A 31 -0.535 5.111 -1.287 1.00 0.00 C ATOM 452 O ASP A 31 -1.479 4.659 -1.938 1.00 0.00 O ATOM 453 CB ASP A 31 -0.243 7.407 -0.333 1.00 0.00 C ATOM 454 CG ASP A 31 0.896 7.287 0.661 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.050 7.602 0.282 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.650 6.859 1.800 1.00 0.00 O ATOM 0 H ASP A 31 -1.417 6.456 -3.107 1.00 0.00 H new ATOM 0 HA ASP A 31 1.058 6.480 -1.733 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.340 8.444 -0.654 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.181 7.134 0.151 1.00 0.00 H new ATOM 461 N GLY A 32 0.089 4.425 -0.356 1.00 0.00 N ATOM 462 CA GLY A 32 -0.317 3.071 -0.043 1.00 0.00 C ATOM 463 C GLY A 32 -0.265 2.770 1.433 1.00 0.00 C ATOM 464 O GLY A 32 0.507 3.369 2.176 1.00 0.00 O ATOM 0 H GLY A 32 0.873 4.777 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.332 2.908 -0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.328 2.371 -0.574 1.00 0.00 H new ATOM 468 N HIS A 33 -1.094 1.837 1.857 1.00 0.00 N ATOM 469 CA HIS A 33 -1.156 1.451 3.252 1.00 0.00 C ATOM 470 C HIS A 33 -1.208 -0.058 3.391 1.00 0.00 C ATOM 471 O HIS A 33 -2.024 -0.741 2.769 1.00 0.00 O ATOM 472 CB HIS A 33 -2.367 2.103 3.928 1.00 0.00 C ATOM 473 CG HIS A 33 -3.690 1.740 3.312 1.00 0.00 C ATOM 474 ND1 HIS A 33 -4.469 0.694 3.763 1.00 0.00 N ATOM 475 CD2 HIS A 33 -4.358 2.272 2.257 1.00 0.00 C ATOM 476 CE1 HIS A 33 -5.552 0.601 3.016 1.00 0.00 C ATOM 477 NE2 HIS A 33 -5.511 1.546 2.099 1.00 0.00 N ATOM 0 H HIS A 33 -1.738 1.329 1.250 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.252 1.802 3.750 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -2.379 1.817 4.980 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.248 3.186 3.893 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.041 3.110 1.654 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.340 -0.128 3.136 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -6.222 1.711 1.386 1.00 0.00 H new ATOM 485 N CYS A 34 -0.322 -0.558 4.217 1.00 0.00 N ATOM 486 CA CYS A 34 -0.214 -1.980 4.482 1.00 0.00 C ATOM 487 C CYS A 34 -1.432 -2.465 5.263 1.00 0.00 C ATOM 488 O CYS A 34 -1.767 -1.902 6.307 1.00 0.00 O ATOM 489 CB CYS A 34 1.068 -2.222 5.271 1.00 0.00 C ATOM 490 SG CYS A 34 1.410 -3.951 5.690 1.00 0.00 S ATOM 0 H CYS A 34 0.351 0.011 4.730 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.179 -2.537 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.908 -1.833 4.695 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.020 -1.645 6.194 1.00 0.00 H new ATOM 495 N SER A 35 -2.099 -3.495 4.755 1.00 0.00 N ATOM 496 CA SER A 35 -3.280 -4.029 5.418 1.00 0.00 C ATOM 497 C SER A 35 -2.892 -4.957 6.566 1.00 0.00 C ATOM 498 O SER A 35 -1.850 -5.610 6.528 1.00 0.00 O ATOM 499 CB SER A 35 -4.187 -4.761 4.424 1.00 0.00 C ATOM 500 OG SER A 35 -3.504 -5.815 3.774 1.00 0.00 O ATOM 0 H SER A 35 -1.843 -3.974 3.891 1.00 0.00 H new ATOM 0 HA SER A 35 -3.835 -3.186 5.831 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.056 -5.159 4.948 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.558 -4.055 3.681 1.00 0.00 H new ATOM 0 HG SER A 35 -3.023 -5.463 2.996 1.00 0.00 H new ATOM 506 N LYS A 36 -3.737 -5.002 7.583 1.00 0.00 N ATOM 507 CA LYS A 36 -3.498 -5.838 8.750 1.00 0.00 C ATOM 508 C LYS A 36 -4.062 -7.243 8.537 1.00 0.00 C ATOM 509 O LYS A 36 -3.589 -8.210 9.129 1.00 0.00 O ATOM 510 CB LYS A 36 -4.144 -5.190 9.981 1.00 0.00 C ATOM 511 CG LYS A 36 -4.169 -6.078 11.214 1.00 0.00 C ATOM 512 CD LYS A 36 -4.883 -5.401 12.374 1.00 0.00 C ATOM 513 CE LYS A 36 -4.953 -6.305 13.594 1.00 0.00 C ATOM 514 NZ LYS A 36 -5.677 -5.659 14.725 1.00 0.00 N ATOM 0 H LYS A 36 -4.603 -4.464 7.624 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.423 -5.926 8.906 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.605 -4.273 10.219 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.166 -4.904 9.733 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.668 -7.018 10.977 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.148 -6.324 11.507 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.363 -4.479 12.633 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.892 -5.123 12.068 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.453 -7.236 13.327 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.943 -6.565 13.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -5.702 -6.308 15.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.186 -4.784 14.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.649 -5.434 14.431 1.00 0.00 H new ATOM 528 N ILE A 37 -5.092 -7.334 7.707 1.00 0.00 N ATOM 529 CA ILE A 37 -5.754 -8.604 7.429 1.00 0.00 C ATOM 530 C ILE A 37 -4.833 -9.605 6.716 1.00 0.00 C ATOM 531 O ILE A 37 -4.261 -10.492 7.348 1.00 0.00 O ATOM 532 CB ILE A 37 -7.025 -8.385 6.580 1.00 0.00 C ATOM 533 CG1 ILE A 37 -7.928 -7.333 7.235 1.00 0.00 C ATOM 534 CG2 ILE A 37 -7.782 -9.696 6.398 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.155 -6.987 6.417 1.00 0.00 C ATOM 0 H ILE A 37 -5.491 -6.537 7.210 1.00 0.00 H new ATOM 0 HA ILE A 37 -6.025 -9.027 8.396 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.724 -8.023 5.597 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.245 -7.697 8.212 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -7.349 -6.426 7.406 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.674 -9.521 5.797 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.141 -10.419 5.893 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.072 -10.087 7.373 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.744 -6.237 6.945 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.847 -6.592 5.449 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -9.758 -7.883 6.268 1.00 0.00 H new ATOM 547 N LEU A 38 -4.715 -9.481 5.397 1.00 0.00 N ATOM 548 CA LEU A 38 -3.895 -10.408 4.617 1.00 0.00 C ATOM 549 C LEU A 38 -2.471 -9.895 4.423 1.00 0.00 C ATOM 550 O LEU A 38 -1.665 -10.518 3.735 1.00 0.00 O ATOM 551 CB LEU A 38 -4.543 -10.659 3.257 1.00 0.00 C ATOM 552 CG LEU A 38 -3.971 -11.850 2.492 1.00 0.00 C ATOM 553 CD1 LEU A 38 -4.120 -13.131 3.301 1.00 0.00 C ATOM 554 CD2 LEU A 38 -4.646 -11.997 1.138 1.00 0.00 C ATOM 0 H LEU A 38 -5.173 -8.754 4.847 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.835 -11.341 5.178 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -5.612 -10.816 3.402 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.432 -9.764 2.645 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.909 -11.667 2.328 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.706 -13.967 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.585 -13.029 4.245 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.176 -13.315 3.500 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.222 -12.852 0.611 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.716 -12.152 1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -4.485 -11.093 0.551 1.00 0.00 H new ATOM 566 N ARG A 39 -2.177 -8.757 5.029 1.00 0.00 N ATOM 567 CA ARG A 39 -0.854 -8.134 4.935 1.00 0.00 C ATOM 568 C ARG A 39 -0.524 -7.739 3.498 1.00 0.00 C ATOM 569 O ARG A 39 0.642 -7.684 3.106 1.00 0.00 O ATOM 570 CB ARG A 39 0.244 -9.057 5.481 1.00 0.00 C ATOM 571 CG ARG A 39 0.363 -9.071 6.998 1.00 0.00 C ATOM 572 CD ARG A 39 -0.798 -9.796 7.664 1.00 0.00 C ATOM 573 NE ARG A 39 -0.571 -9.985 9.098 1.00 0.00 N ATOM 574 CZ ARG A 39 -1.415 -10.620 9.915 1.00 0.00 C ATOM 575 NH1 ARG A 39 -2.574 -11.084 9.458 1.00 0.00 N ATOM 576 NH2 ARG A 39 -1.102 -10.775 11.198 1.00 0.00 N ATOM 0 H ARG A 39 -2.842 -8.235 5.600 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.888 -7.233 5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.052 -10.073 5.135 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.201 -8.752 5.057 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.299 -9.552 7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.407 -8.046 7.366 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.716 -9.228 7.513 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.942 -10.766 7.188 1.00 0.00 H new ATOM 0 HE ARG A 39 0.287 -9.607 9.499 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.824 -10.956 8.477 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -3.214 -11.568 10.088 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.219 -10.409 11.555 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.744 -11.260 11.825 1.00 0.00 H new ATOM 590 N ARG A 40 -1.552 -7.443 2.718 1.00 0.00 N ATOM 591 CA ARG A 40 -1.352 -7.028 1.341 1.00 0.00 C ATOM 592 C ARG A 40 -1.167 -5.519 1.280 1.00 0.00 C ATOM 593 O ARG A 40 -1.679 -4.787 2.132 1.00 0.00 O ATOM 594 CB ARG A 40 -2.520 -7.450 0.450 1.00 0.00 C ATOM 595 CG ARG A 40 -2.684 -8.955 0.331 1.00 0.00 C ATOM 596 CD ARG A 40 -3.569 -9.327 -0.851 1.00 0.00 C ATOM 597 NE ARG A 40 -4.866 -8.646 -0.817 1.00 0.00 N ATOM 598 CZ ARG A 40 -5.823 -8.820 -1.732 1.00 0.00 C ATOM 599 NH1 ARG A 40 -5.654 -9.699 -2.716 1.00 0.00 N ATOM 600 NH2 ARG A 40 -6.948 -8.115 -1.665 1.00 0.00 N ATOM 0 H ARG A 40 -2.527 -7.482 3.014 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.455 -7.522 0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.441 -7.023 0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.377 -7.029 -0.545 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.705 -9.421 0.215 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.118 -9.349 1.250 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.055 -9.076 -1.779 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.728 -10.405 -0.856 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.049 -8.001 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.792 -10.242 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.386 -9.830 -3.414 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.082 -7.439 -0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.677 -8.250 -2.365 1.00 0.00 H new ATOM 614 N CYS A 41 -0.434 -5.059 0.288 1.00 0.00 N ATOM 615 CA CYS A 41 -0.186 -3.640 0.124 1.00 0.00 C ATOM 616 C CYS A 41 -1.357 -2.970 -0.580 1.00 0.00 C ATOM 617 O CYS A 41 -1.480 -3.055 -1.798 1.00 0.00 O ATOM 618 CB CYS A 41 1.090 -3.422 -0.680 1.00 0.00 C ATOM 619 SG CYS A 41 1.428 -1.678 -1.047 1.00 0.00 S ATOM 0 H CYS A 41 0.003 -5.649 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.070 -3.195 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.933 -3.838 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.018 -3.974 -1.617 1.00 0.00 H new ATOM 624 N LEU A 42 -2.212 -2.302 0.181 1.00 0.00 N ATOM 625 CA LEU A 42 -3.359 -1.620 -0.399 1.00 0.00 C ATOM 626 C LEU A 42 -2.966 -0.224 -0.856 1.00 0.00 C ATOM 627 O LEU A 42 -2.659 0.640 -0.034 1.00 0.00 O ATOM 628 CB LEU A 42 -4.507 -1.525 0.614 1.00 0.00 C ATOM 629 CG LEU A 42 -5.415 -2.759 0.727 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.616 -4.000 1.081 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.497 -2.528 1.769 1.00 0.00 C ATOM 0 H LEU A 42 -2.134 -2.218 1.195 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.697 -2.199 -1.258 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.081 -1.322 1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -5.126 -0.667 0.351 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.881 -2.917 -0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.287 -4.856 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.872 -4.187 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.115 -3.850 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.132 -3.412 1.837 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.035 -2.338 2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -7.102 -1.668 1.481 1.00 0.00 H new ATOM 643 N CYS A 43 -2.986 -0.007 -2.158 1.00 0.00 N ATOM 644 CA CYS A 43 -2.634 1.284 -2.716 1.00 0.00 C ATOM 645 C CYS A 43 -3.883 2.100 -2.992 1.00 0.00 C ATOM 646 O CYS A 43 -4.903 1.563 -3.426 1.00 0.00 O ATOM 647 CB CYS A 43 -1.827 1.106 -4.000 1.00 0.00 C ATOM 648 SG CYS A 43 -0.304 0.139 -3.780 1.00 0.00 S ATOM 0 H CYS A 43 -3.243 -0.711 -2.850 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.022 1.818 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.453 0.617 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.569 2.088 -4.395 1.00 0.00 H new ATOM 653 N THR A 44 -3.800 3.391 -2.738 1.00 0.00 N ATOM 654 CA THR A 44 -4.914 4.288 -2.961 1.00 0.00 C ATOM 655 C THR A 44 -4.489 5.443 -3.854 1.00 0.00 C ATOM 656 O THR A 44 -3.386 5.974 -3.710 1.00 0.00 O ATOM 657 CB THR A 44 -5.471 4.832 -1.632 1.00 0.00 C ATOM 658 OG1 THR A 44 -4.395 5.084 -0.715 1.00 0.00 O ATOM 659 CG2 THR A 44 -6.455 3.852 -1.008 1.00 0.00 C ATOM 0 H THR A 44 -2.963 3.845 -2.373 1.00 0.00 H new ATOM 0 HA THR A 44 -5.704 3.722 -3.455 1.00 0.00 H new ATOM 0 HB THR A 44 -5.998 5.763 -1.842 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.757 5.431 0.127 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.832 4.262 -0.071 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.287 3.686 -1.693 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.951 2.905 -0.813 1.00 0.00 H new ATOM 667 N LYS A 45 -5.354 5.825 -4.775 1.00 0.00 N ATOM 668 CA LYS A 45 -5.055 6.917 -5.685 1.00 0.00 C ATOM 669 C LYS A 45 -6.330 7.622 -6.107 1.00 0.00 C ATOM 670 O LYS A 45 -7.434 7.128 -5.875 1.00 0.00 O ATOM 671 CB LYS A 45 -4.296 6.428 -6.925 1.00 0.00 C ATOM 672 CG LYS A 45 -5.133 5.584 -7.873 1.00 0.00 C ATOM 673 CD LYS A 45 -4.396 5.289 -9.175 1.00 0.00 C ATOM 674 CE LYS A 45 -4.277 6.523 -10.067 1.00 0.00 C ATOM 675 NZ LYS A 45 -3.184 7.445 -9.642 1.00 0.00 N ATOM 0 H LYS A 45 -6.269 5.396 -4.913 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.415 7.620 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.913 7.292 -7.467 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.433 5.845 -6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.398 4.646 -7.386 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.066 6.103 -8.094 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.399 4.910 -8.948 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.920 4.502 -9.716 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.099 6.206 -11.095 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.224 7.063 -10.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.772 7.905 -10.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.570 8.170 -9.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.447 6.904 -9.147 1.00 0.00 H new ATOM 689 N GLU A 46 -6.158 8.770 -6.725 1.00 0.00 N ATOM 690 CA GLU A 46 -7.269 9.572 -7.196 1.00 0.00 C ATOM 691 C GLU A 46 -7.830 9.005 -8.498 1.00 0.00 C ATOM 692 O GLU A 46 -7.085 8.505 -9.347 1.00 0.00 O ATOM 693 CB GLU A 46 -6.829 11.034 -7.392 1.00 0.00 C ATOM 694 CG GLU A 46 -5.699 11.227 -8.404 1.00 0.00 C ATOM 695 CD GLU A 46 -4.376 10.643 -7.943 1.00 0.00 C ATOM 696 OE1 GLU A 46 -3.809 11.149 -6.957 1.00 0.00 O ATOM 697 OE2 GLU A 46 -3.922 9.645 -8.544 1.00 0.00 O ATOM 0 H GLU A 46 -5.242 9.176 -6.916 1.00 0.00 H new ATOM 0 HA GLU A 46 -8.057 9.543 -6.443 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.691 11.619 -7.713 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -6.511 11.436 -6.430 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.983 10.764 -9.349 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.571 12.292 -8.597 1.00 0.00 H new ATOM 704 N CYS A 47 -9.142 9.080 -8.638 1.00 0.00 N ATOM 705 CA CYS A 47 -9.828 8.584 -9.819 1.00 0.00 C ATOM 706 C CYS A 47 -11.201 9.233 -9.909 1.00 0.00 C ATOM 707 O CYS A 47 -12.029 8.789 -10.721 1.00 0.00 O ATOM 708 CB CYS A 47 -9.952 7.057 -9.774 1.00 0.00 C ATOM 709 SG CYS A 47 -10.758 6.410 -8.272 1.00 0.00 S ATOM 710 OXT CYS A 47 -11.441 10.194 -9.140 1.00 0.00 O ATOM 0 H CYS A 47 -9.762 9.486 -7.937 1.00 0.00 H new ATOM 0 HA CYS A 47 -9.249 8.843 -10.706 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -10.516 6.725 -10.646 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.956 6.621 -9.853 1.00 0.00 H new TER 715 CYS A 47