USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 323 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 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 6 ASN :FLIP amide:sc= -0.257 F(o=-1.2,f=-0.21) USER MOD Set 2.2: A 8 THR OG1 : rot 180:sc= 0.0517 USER MOD Set 3.1: A 2 SER OG : rot -140:sc= -0.962 USER MOD Set 3.2: A 13 TYR OH : rot -130:sc= 0.025 USER MOD Single : A 1 LYS N :NH3+ 166:sc=-0.00411 (180deg=-0.036) USER MOD Single : A 1 LYS NZ :NH3+ 155:sc= -1.56! (180deg=-2.2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00935 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.18! C(o=-2.2!,f=-2.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.584 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.231 K(o=-0.23,f=-2.4!) USER MOD Single : A 28 SER OG : rot -25:sc= 0.183 USER MOD Single : A 30 SER OG : rot 103:sc= -0.38 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0459 USER MOD Single : A 42 SER OG : rot 180:sc= 0.163 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.462 2.966 6.547 1.00 0.00 N ATOM 2 CA LYS A 1 1.300 2.941 5.329 1.00 0.00 C ATOM 3 C LYS A 1 1.586 1.512 4.883 1.00 0.00 C ATOM 4 O LYS A 1 1.205 0.554 5.552 1.00 0.00 O ATOM 5 CB LYS A 1 2.612 3.668 5.632 1.00 0.00 C ATOM 6 CG LYS A 1 3.463 2.983 6.695 1.00 0.00 C ATOM 7 CD LYS A 1 3.319 3.669 8.047 1.00 0.00 C ATOM 8 CE LYS A 1 3.519 2.689 9.187 1.00 0.00 C ATOM 9 NZ LYS A 1 2.221 2.155 9.692 1.00 0.00 N ATOM 0 H1 LYS A 1 0.479 3.920 6.961 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.516 2.713 6.301 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.833 2.283 7.238 1.00 0.00 H new ATOM 0 HA LYS A 1 0.768 3.437 4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.192 3.750 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.387 4.683 5.959 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.167 1.937 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.509 2.994 6.389 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.047 4.476 8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.331 4.122 8.124 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.146 1.863 8.851 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.051 3.182 10.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.376 1.228 10.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.824 2.813 10.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.556 2.052 8.899 1.00 0.00 H new ATOM 25 N SER A 2 2.258 1.376 3.743 1.00 0.00 N ATOM 26 CA SER A 2 2.598 0.078 3.202 1.00 0.00 C ATOM 27 C SER A 2 3.813 0.170 2.279 1.00 0.00 C ATOM 28 O SER A 2 4.178 1.252 1.832 1.00 0.00 O ATOM 29 CB SER A 2 1.408 -0.450 2.450 1.00 0.00 C ATOM 30 OG SER A 2 0.907 -1.584 3.115 1.00 0.00 O ATOM 0 H SER A 2 2.577 2.162 3.177 1.00 0.00 H new ATOM 0 HA SER A 2 2.857 -0.598 4.017 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.636 0.317 2.382 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.692 -0.708 1.430 1.00 0.00 H new ATOM 0 HG SER A 2 0.642 -2.259 2.456 1.00 0.00 H new ATOM 36 N CYS A 3 4.434 -0.892 2.008 1.00 0.00 N ATOM 37 CA CYS A 3 5.607 -0.936 1.138 1.00 0.00 C ATOM 38 C CYS A 3 5.254 -1.481 -0.160 1.00 0.00 C ATOM 39 O CYS A 3 5.066 -2.683 -0.330 1.00 0.00 O ATOM 40 CB CYS A 3 6.710 -1.783 1.780 1.00 0.00 C ATOM 41 SG CYS A 3 8.146 -0.837 2.348 1.00 0.00 S ATOM 0 H CYS A 3 4.164 -1.804 2.376 1.00 0.00 H new ATOM 0 HA CYS A 3 5.976 0.081 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.289 -2.324 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.044 -2.529 1.059 1.00 0.00 H new ATOM 46 N CYS A 4 5.163 -0.587 -1.135 1.00 0.00 N ATOM 47 CA CYS A 4 4.835 -0.973 -2.501 1.00 0.00 C ATOM 48 C CYS A 4 6.009 -0.688 -3.445 1.00 0.00 C ATOM 49 O CYS A 4 6.691 0.246 -3.304 1.00 0.00 O ATOM 50 CB CYS A 4 3.586 -0.241 -2.981 1.00 0.00 C ATOM 51 SG CYS A 4 2.386 -1.264 -3.881 1.00 0.00 S ATOM 0 H CYS A 4 5.312 0.414 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 4 4.637 -2.045 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.088 0.199 -2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.893 0.583 -3.626 1.00 0.00 H new ATOM 56 N PRO A 5 6.263 -1.584 -4.414 1.00 0.00 N ATOM 57 CA PRO A 5 7.363 -1.430 -5.371 1.00 0.00 C ATOM 58 C PRO A 5 7.443 -0.077 -5.971 1.00 0.00 C ATOM 59 O PRO A 5 8.493 0.526 -5.928 1.00 0.00 O ATOM 60 CB PRO A 5 7.042 -2.461 -6.472 1.00 0.00 C ATOM 61 CG PRO A 5 5.696 -3.013 -6.135 1.00 0.00 C ATOM 62 CD PRO A 5 5.517 -2.822 -4.658 1.00 0.00 C ATOM 0 HA PRO A 5 8.323 -1.578 -4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.037 -1.993 -7.456 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.793 -3.251 -6.499 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.914 -2.496 -6.691 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.631 -4.068 -6.401 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.466 -2.725 -4.384 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.919 -3.659 -4.087 1.00 0.00 H new ATOM 70 N ASN A 6 6.334 0.369 -6.529 1.00 0.00 N ATOM 71 CA ASN A 6 6.304 1.696 -7.139 1.00 0.00 C ATOM 72 C ASN A 6 5.108 2.505 -6.643 1.00 0.00 C ATOM 73 O ASN A 6 4.104 1.946 -6.200 1.00 0.00 O ATOM 74 CB ASN A 6 6.271 1.586 -8.666 1.00 0.00 C ATOM 75 CG ASN A 6 5.456 0.397 -9.150 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.175 0.375 -8.802 1.00 0.00 O flip ATOM 77 ND2 ASN A 6 5.978 -0.396 -9.831 1.00 0.00 N flip ATOM 0 H ASN A 6 5.457 -0.150 -6.576 1.00 0.00 H new ATOM 0 HA ASN A 6 7.214 2.218 -6.844 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.853 2.502 -9.083 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.290 1.500 -9.042 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.970 -0.306 -10.051 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.442 -1.179 -10.205 1.00 0.00 H new ATOM 84 N THR A 7 5.231 3.827 -6.731 1.00 0.00 N ATOM 85 CA THR A 7 4.163 4.729 -6.301 1.00 0.00 C ATOM 86 C THR A 7 2.844 4.383 -6.979 1.00 0.00 C ATOM 87 O THR A 7 1.770 4.720 -6.480 1.00 0.00 O ATOM 88 CB THR A 7 4.540 6.177 -6.605 1.00 0.00 C ATOM 89 OG1 THR A 7 5.881 6.441 -6.217 1.00 0.00 O ATOM 90 CG2 THR A 7 3.653 7.188 -5.903 1.00 0.00 C ATOM 0 H THR A 7 6.059 4.298 -7.096 1.00 0.00 H new ATOM 0 HA THR A 7 4.036 4.609 -5.225 1.00 0.00 H new ATOM 0 HB THR A 7 4.411 6.288 -7.682 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.103 7.373 -6.422 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.975 8.197 -6.162 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.619 7.045 -6.217 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.727 7.050 -4.824 1.00 0.00 H new ATOM 98 N THR A 8 2.922 3.699 -8.117 1.00 0.00 N ATOM 99 CA THR A 8 1.733 3.302 -8.859 1.00 0.00 C ATOM 100 C THR A 8 0.779 2.546 -7.946 1.00 0.00 C ATOM 101 O THR A 8 -0.354 2.731 -8.010 1.00 0.00 O ATOM 102 CB THR A 8 2.111 2.430 -10.060 1.00 0.00 C ATOM 103 OG1 THR A 8 3.342 2.854 -10.612 1.00 0.00 O ATOM 104 CG2 THR A 8 1.081 2.445 -11.160 1.00 0.00 C ATOM 0 H THR A 8 3.801 3.408 -8.545 1.00 0.00 H new ATOM 0 HA THR A 8 1.239 4.201 -9.227 1.00 0.00 H new ATOM 0 HB THR A 8 2.180 1.414 -9.672 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.570 2.286 -11.377 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.413 1.807 -11.978 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.131 2.075 -10.774 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.952 3.464 -11.524 1.00 0.00 H new ATOM 112 N GLY A 9 1.339 1.708 -7.087 1.00 0.00 N ATOM 113 CA GLY A 9 0.526 0.956 -6.160 1.00 0.00 C ATOM 114 C GLY A 9 -0.189 1.862 -5.265 1.00 0.00 C ATOM 115 O GLY A 9 -1.339 1.576 -4.924 1.00 0.00 O ATOM 0 H GLY A 9 2.342 1.537 -7.017 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.185 0.338 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.154 0.280 -5.579 1.00 0.00 H new ATOM 119 N ARG A 10 0.333 2.988 -4.889 1.00 0.00 N ATOM 120 CA ARG A 10 -0.250 3.961 -4.042 1.00 0.00 C ATOM 121 C ARG A 10 -1.517 4.458 -4.732 1.00 0.00 C ATOM 122 O ARG A 10 -2.476 4.877 -4.076 1.00 0.00 O ATOM 123 CB ARG A 10 0.597 5.137 -3.739 1.00 0.00 C ATOM 124 CG ARG A 10 0.061 6.139 -2.762 1.00 0.00 C ATOM 125 CD ARG A 10 -0.014 5.562 -1.362 1.00 0.00 C ATOM 126 NE ARG A 10 1.212 5.429 -0.724 1.00 0.00 N ATOM 127 CZ ARG A 10 1.380 5.125 0.483 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.355 4.921 1.263 1.00 0.00 N ATOM 129 NH2 ARG A 10 2.605 5.021 0.977 1.00 0.00 N ATOM 0 H ARG A 10 1.263 3.267 -5.200 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.424 3.471 -3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.553 4.775 -3.360 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.801 5.656 -4.676 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.698 7.023 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.931 6.462 -3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.657 6.199 -0.755 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.491 4.583 -1.412 1.00 0.00 H new ATOM 0 HE ARG A 10 2.049 5.592 -1.284 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.592 5.008 0.894 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.500 4.674 2.242 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.413 5.188 0.377 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.740 4.774 1.957 1.00 0.00 H new ATOM 143 N ASN A 11 -1.515 4.383 -6.058 1.00 0.00 N ATOM 144 CA ASN A 11 -2.671 4.807 -6.841 1.00 0.00 C ATOM 145 C ASN A 11 -3.831 3.865 -6.589 1.00 0.00 C ATOM 146 O ASN A 11 -4.920 4.287 -6.198 1.00 0.00 O ATOM 147 CB ASN A 11 -2.325 4.833 -8.334 1.00 0.00 C ATOM 148 CG ASN A 11 -3.001 5.977 -9.063 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.004 5.782 -9.748 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.458 7.182 -8.909 1.00 0.00 N ATOM 0 H ASN A 11 -0.732 4.035 -6.611 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.955 5.814 -6.536 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.245 4.918 -8.453 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.623 3.889 -8.790 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.874 7.992 -9.369 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.625 7.296 -8.331 1.00 0.00 H new ATOM 157 N ILE A 12 -3.581 2.573 -6.788 1.00 0.00 N ATOM 158 CA ILE A 12 -4.593 1.560 -6.561 1.00 0.00 C ATOM 159 C ILE A 12 -5.006 1.571 -5.092 1.00 0.00 C ATOM 160 O ILE A 12 -6.191 1.510 -4.766 1.00 0.00 O ATOM 161 CB ILE A 12 -4.067 0.201 -6.918 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.477 0.200 -8.333 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.181 -0.786 -6.800 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.987 -0.025 -8.362 1.00 0.00 C ATOM 0 H ILE A 12 -2.683 2.209 -7.106 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.455 1.781 -7.190 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.264 -0.074 -6.234 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.965 -0.577 -8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.702 1.152 -8.813 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.815 -1.780 -7.056 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.556 -0.790 -5.777 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.986 -0.509 -7.481 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.637 -0.013 -9.394 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.489 0.766 -7.801 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.756 -0.990 -7.911 1.00 0.00 H new ATOM 176 N TYR A 13 -4.008 1.669 -4.218 1.00 0.00 N ATOM 177 CA TYR A 13 -4.252 1.712 -2.781 1.00 0.00 C ATOM 178 C TYR A 13 -5.205 2.853 -2.457 1.00 0.00 C ATOM 179 O TYR A 13 -6.086 2.722 -1.607 1.00 0.00 O ATOM 180 CB TYR A 13 -2.931 1.911 -2.035 1.00 0.00 C ATOM 181 CG TYR A 13 -2.765 1.022 -0.831 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.510 1.232 0.259 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.864 0.000 -0.846 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.358 0.419 1.347 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.708 -0.782 0.176 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.454 -0.548 1.310 1.00 0.00 C ATOM 187 OH TYR A 13 -2.301 -1.362 2.406 1.00 0.00 O ATOM 0 H TYR A 13 -3.024 1.720 -4.480 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.700 0.770 -2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.106 1.729 -2.724 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.858 2.951 -1.718 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.227 2.039 0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.266 -0.162 -1.730 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.968 0.563 2.227 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.006 -1.602 0.139 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.352 -1.412 2.647 1.00 0.00 H new ATOM 197 N ASN A 14 -5.016 3.962 -3.154 1.00 0.00 N ATOM 198 CA ASN A 14 -5.853 5.140 -2.956 1.00 0.00 C ATOM 199 C ASN A 14 -7.265 4.888 -3.473 1.00 0.00 C ATOM 200 O ASN A 14 -8.243 5.109 -2.758 1.00 0.00 O ATOM 201 CB ASN A 14 -5.244 6.355 -3.656 1.00 0.00 C ATOM 202 CG ASN A 14 -4.788 7.416 -2.674 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.605 8.128 -2.088 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.479 7.529 -2.483 1.00 0.00 N ATOM 0 H ASN A 14 -4.291 4.074 -3.863 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.906 5.344 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.396 6.035 -4.262 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.978 6.785 -4.337 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.117 8.225 -1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.835 6.920 -2.988 1.00 0.00 H new ATOM 211 N THR A 15 -7.370 4.407 -4.712 1.00 0.00 N ATOM 212 CA THR A 15 -8.671 4.117 -5.307 1.00 0.00 C ATOM 213 C THR A 15 -9.452 3.160 -4.412 1.00 0.00 C ATOM 214 O THR A 15 -10.675 3.224 -4.320 1.00 0.00 O ATOM 215 CB THR A 15 -8.501 3.519 -6.702 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.194 3.773 -7.199 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.492 4.053 -7.709 1.00 0.00 C ATOM 0 H THR A 15 -6.574 4.211 -5.319 1.00 0.00 H new ATOM 0 HA THR A 15 -9.228 5.049 -5.399 1.00 0.00 H new ATOM 0 HB THR A 15 -8.677 2.450 -6.583 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.102 3.382 -8.093 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.314 3.586 -8.678 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.505 3.826 -7.378 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.373 5.133 -7.800 1.00 0.00 H new ATOM 225 N CYS A 16 -8.719 2.268 -3.756 1.00 0.00 N ATOM 226 CA CYS A 16 -9.309 1.287 -2.859 1.00 0.00 C ATOM 227 C CYS A 16 -9.713 1.944 -1.546 1.00 0.00 C ATOM 228 O CYS A 16 -10.876 1.907 -1.153 1.00 0.00 O ATOM 229 CB CYS A 16 -8.309 0.189 -2.622 1.00 0.00 C ATOM 230 SG CYS A 16 -8.242 -0.412 -0.912 1.00 0.00 S ATOM 0 H CYS A 16 -7.704 2.206 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.209 0.867 -3.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.545 -0.648 -3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.320 0.548 -2.906 1.00 0.00 H new ATOM 235 N ARG A 17 -8.744 2.551 -0.877 1.00 0.00 N ATOM 236 CA ARG A 17 -8.996 3.226 0.348 1.00 0.00 C ATOM 237 C ARG A 17 -10.169 4.187 0.253 1.00 0.00 C ATOM 238 O ARG A 17 -11.102 4.140 1.010 1.00 0.00 O ATOM 239 CB ARG A 17 -7.746 3.971 0.765 1.00 0.00 C ATOM 240 CG ARG A 17 -7.026 3.308 1.923 1.00 0.00 C ATOM 241 CD ARG A 17 -7.173 4.106 3.203 1.00 0.00 C ATOM 242 NE ARG A 17 -6.006 4.954 3.460 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.895 5.766 4.510 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.868 5.843 5.408 1.00 0.00 N ATOM 245 NH2 ARG A 17 -4.804 6.502 4.667 1.00 0.00 N ATOM 0 H ARG A 17 -7.771 2.579 -1.182 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.262 2.478 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.069 4.040 -0.086 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.012 4.990 1.044 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.423 2.304 2.072 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.969 3.200 1.681 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.066 4.728 3.142 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.317 3.424 4.041 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.233 4.921 2.796 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.710 5.278 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.774 6.468 6.209 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.049 6.447 3.984 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.720 7.124 5.471 1.00 0.00 H new ATOM 259 N PHE A 18 -10.118 5.056 -0.710 1.00 0.00 N ATOM 260 CA PHE A 18 -11.177 6.025 -0.932 1.00 0.00 C ATOM 261 C PHE A 18 -12.360 5.374 -1.636 1.00 0.00 C ATOM 262 O PHE A 18 -13.431 5.962 -1.755 1.00 0.00 O ATOM 263 CB PHE A 18 -10.660 7.198 -1.766 1.00 0.00 C ATOM 264 CG PHE A 18 -9.656 8.050 -1.040 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.392 7.567 -0.754 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.983 9.340 -0.645 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.468 8.348 -0.091 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.059 10.124 0.000 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.804 9.628 0.272 1.00 0.00 C ATOM 0 H PHE A 18 -9.345 5.123 -1.372 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.506 6.397 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.206 6.813 -2.679 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.503 7.820 -2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.125 6.565 -1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.970 9.729 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.489 7.955 0.140 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.317 11.131 0.294 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.079 10.251 0.775 1.00 0.00 H new ATOM 279 N GLY A 19 -12.169 4.134 -2.093 1.00 0.00 N ATOM 280 CA GLY A 19 -13.226 3.425 -2.775 1.00 0.00 C ATOM 281 C GLY A 19 -13.990 2.498 -1.849 1.00 0.00 C ATOM 282 O GLY A 19 -15.122 2.112 -2.145 1.00 0.00 O ATOM 0 H GLY A 19 -11.297 3.614 -1.999 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.917 4.144 -3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.801 2.846 -3.595 1.00 0.00 H new ATOM 286 N GLY A 20 -13.373 2.128 -0.727 1.00 0.00 N ATOM 287 CA GLY A 20 -14.016 1.238 0.179 1.00 0.00 C ATOM 288 C GLY A 20 -13.255 0.000 0.354 1.00 0.00 C ATOM 289 O GLY A 20 -13.828 -1.057 0.251 1.00 0.00 O ATOM 0 H GLY A 20 -12.443 2.437 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.140 1.728 1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.014 1.002 -0.189 1.00 0.00 H new ATOM 293 N GLY A 21 -11.962 0.106 0.608 1.00 0.00 N ATOM 294 CA GLY A 21 -11.144 -1.035 0.804 1.00 0.00 C ATOM 295 C GLY A 21 -10.169 -0.855 1.952 1.00 0.00 C ATOM 296 O GLY A 21 -9.400 0.070 1.983 1.00 0.00 O ATOM 0 H GLY A 21 -11.468 0.995 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.775 -1.902 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.590 -1.243 -0.111 1.00 0.00 H new ATOM 300 N SER A 22 -10.205 -1.793 2.887 1.00 0.00 N ATOM 301 CA SER A 22 -9.330 -1.768 4.041 1.00 0.00 C ATOM 302 C SER A 22 -7.878 -1.874 3.597 1.00 0.00 C ATOM 303 O SER A 22 -7.522 -1.403 2.520 1.00 0.00 O ATOM 304 CB SER A 22 -9.696 -2.905 5.002 1.00 0.00 C ATOM 305 OG SER A 22 -9.542 -2.503 6.356 1.00 0.00 O ATOM 0 H SER A 22 -10.842 -2.590 2.864 1.00 0.00 H new ATOM 0 HA SER A 22 -9.457 -0.822 4.568 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.726 -3.215 4.827 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.064 -3.771 4.803 1.00 0.00 H new ATOM 0 HG SER A 22 -9.784 -3.246 6.947 1.00 0.00 H new ATOM 311 N ARG A 23 -7.038 -2.479 4.429 1.00 0.00 N ATOM 312 CA ARG A 23 -5.630 -2.626 4.104 1.00 0.00 C ATOM 313 C ARG A 23 -5.370 -3.929 3.365 1.00 0.00 C ATOM 314 O ARG A 23 -4.587 -3.966 2.417 1.00 0.00 O ATOM 315 CB ARG A 23 -4.785 -2.539 5.378 1.00 0.00 C ATOM 316 CG ARG A 23 -4.870 -1.199 6.077 1.00 0.00 C ATOM 317 CD ARG A 23 -4.848 -0.065 5.088 1.00 0.00 C ATOM 318 NE ARG A 23 -6.167 0.162 4.504 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.095 0.892 5.087 1.00 0.00 C ATOM 320 NH1 ARG A 23 -6.859 1.455 6.266 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.264 1.085 4.487 1.00 0.00 N ATOM 0 H ARG A 23 -7.309 -2.873 5.330 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.343 -1.811 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.104 -3.319 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.744 -2.742 5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.785 -1.152 6.668 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.036 -1.095 6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.507 0.844 5.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.132 -0.285 4.297 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.379 -0.265 3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.957 1.323 6.723 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.580 2.020 6.715 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.444 0.668 3.574 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.982 1.651 4.939 1.00 0.00 H new ATOM 335 N GLN A 24 -6.036 -4.994 3.792 1.00 0.00 N ATOM 336 CA GLN A 24 -5.876 -6.287 3.147 1.00 0.00 C ATOM 337 C GLN A 24 -6.396 -6.214 1.725 1.00 0.00 C ATOM 338 O GLN A 24 -5.720 -6.622 0.779 1.00 0.00 O ATOM 339 CB GLN A 24 -6.612 -7.376 3.930 1.00 0.00 C ATOM 340 CG GLN A 24 -5.684 -8.325 4.660 1.00 0.00 C ATOM 341 CD GLN A 24 -6.254 -9.729 4.775 1.00 0.00 C ATOM 342 OE1 GLN A 24 -7.173 -10.096 4.045 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.710 -10.515 5.691 1.00 0.00 N ATOM 0 H GLN A 24 -6.687 -4.987 4.577 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.817 -6.543 3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.279 -6.906 4.652 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.237 -7.947 3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.729 -8.367 4.137 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.484 -7.935 5.658 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.949 -10.167 6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.052 -11.468 5.813 1.00 0.00 H new ATOM 352 N VAL A 25 -7.597 -5.672 1.572 1.00 0.00 N ATOM 353 CA VAL A 25 -8.204 -5.522 0.268 1.00 0.00 C ATOM 354 C VAL A 25 -7.340 -4.636 -0.528 1.00 0.00 C ATOM 355 O VAL A 25 -7.118 -4.928 -1.706 1.00 0.00 O ATOM 356 CB VAL A 25 -9.622 -4.922 0.365 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.287 -4.896 -0.922 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.466 -5.704 1.357 1.00 0.00 C ATOM 0 H VAL A 25 -8.169 -5.329 2.344 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.301 -6.502 -0.200 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.511 -3.894 0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.282 -4.466 -0.809 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.707 -4.290 -1.619 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.372 -5.912 -1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.463 -5.266 1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.543 -6.741 1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.999 -5.667 2.341 1.00 0.00 H new ATOM 368 N CYS A 26 -6.830 -3.559 0.028 1.00 0.00 N ATOM 369 CA CYS A 26 -5.968 -2.639 -0.649 1.00 0.00 C ATOM 370 C CYS A 26 -4.693 -3.362 -1.057 1.00 0.00 C ATOM 371 O CYS A 26 -4.197 -3.198 -2.170 1.00 0.00 O ATOM 372 CB CYS A 26 -5.626 -1.442 0.182 1.00 0.00 C ATOM 373 SG CYS A 26 -6.392 0.085 -0.278 1.00 0.00 S ATOM 0 H CYS A 26 -7.015 -3.299 0.997 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.503 -2.272 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.891 -1.658 1.217 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.545 -1.304 0.152 1.00 0.00 H new ATOM 378 N ALA A 27 -4.175 -4.173 -0.138 1.00 0.00 N ATOM 379 CA ALA A 27 -2.958 -4.935 -0.399 1.00 0.00 C ATOM 380 C ALA A 27 -3.140 -5.849 -1.602 1.00 0.00 C ATOM 381 O ALA A 27 -2.253 -5.976 -2.436 1.00 0.00 O ATOM 382 CB ALA A 27 -2.556 -5.732 0.749 1.00 0.00 C ATOM 0 H ALA A 27 -4.576 -4.319 0.788 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.172 -4.208 -0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.646 -6.282 0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.370 -5.077 1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.350 -6.436 0.999 1.00 0.00 H new ATOM 388 N SER A 28 -4.310 -6.473 -1.683 1.00 0.00 N ATOM 389 CA SER A 28 -4.605 -7.366 -2.788 1.00 0.00 C ATOM 390 C SER A 28 -5.049 -6.567 -4.016 1.00 0.00 C ATOM 391 O SER A 28 -5.223 -7.123 -5.100 1.00 0.00 O ATOM 392 CB SER A 28 -5.690 -8.375 -2.394 1.00 0.00 C ATOM 393 OG SER A 28 -5.874 -9.346 -3.408 1.00 0.00 O ATOM 0 H SER A 28 -5.062 -6.376 -1.001 1.00 0.00 H new ATOM 0 HA SER A 28 -3.696 -7.914 -3.036 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.413 -8.866 -1.461 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.629 -7.852 -2.212 1.00 0.00 H new ATOM 0 HG SER A 28 -5.600 -8.973 -4.272 1.00 0.00 H new ATOM 399 N LEU A 29 -5.220 -5.261 -3.836 1.00 0.00 N ATOM 400 CA LEU A 29 -5.632 -4.390 -4.918 1.00 0.00 C ATOM 401 C LEU A 29 -4.420 -3.705 -5.539 1.00 0.00 C ATOM 402 O LEU A 29 -4.397 -3.421 -6.731 1.00 0.00 O ATOM 403 CB LEU A 29 -6.627 -3.345 -4.405 1.00 0.00 C ATOM 404 CG LEU A 29 -8.054 -3.495 -4.942 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.094 -3.210 -6.433 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.586 -4.891 -4.646 1.00 0.00 C ATOM 0 H LEU A 29 -5.077 -4.786 -2.945 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.120 -4.993 -5.684 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.657 -3.396 -3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.258 -2.354 -4.667 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.693 -2.769 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.115 -3.321 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.752 -2.192 -6.618 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.444 -3.912 -6.955 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.601 -4.983 -5.033 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.946 -5.633 -5.124 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.592 -5.057 -3.569 1.00 0.00 H new ATOM 418 N SER A 30 -3.415 -3.440 -4.708 1.00 0.00 N ATOM 419 CA SER A 30 -2.195 -2.785 -5.168 1.00 0.00 C ATOM 420 C SER A 30 -1.008 -3.753 -5.148 1.00 0.00 C ATOM 421 O SER A 30 -0.024 -3.476 -5.752 1.00 0.00 O ATOM 422 CB SER A 30 -1.897 -1.558 -4.306 1.00 0.00 C ATOM 423 OG SER A 30 -1.970 -1.882 -2.926 1.00 0.00 O ATOM 0 H SER A 30 -3.422 -3.669 -3.714 1.00 0.00 H new ATOM 0 HA SER A 30 -2.349 -2.464 -6.198 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.904 -1.174 -4.542 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.608 -0.765 -4.536 1.00 0.00 H new ATOM 0 HG SER A 30 -1.064 -1.975 -2.563 1.00 0.00 H new ATOM 429 N GLY A 31 -1.166 -4.879 -4.457 1.00 0.00 N ATOM 430 CA GLY A 31 -0.152 -5.849 -4.377 1.00 0.00 C ATOM 431 C GLY A 31 0.967 -5.411 -3.486 1.00 0.00 C ATOM 432 O GLY A 31 2.065 -5.946 -3.571 1.00 0.00 O ATOM 0 H GLY A 31 -2.016 -5.117 -3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.571 -6.783 -4.002 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.236 -6.052 -5.375 1.00 0.00 H new ATOM 436 N CYS A 32 0.712 -4.434 -2.619 1.00 0.00 N ATOM 437 CA CYS A 32 1.736 -3.936 -1.711 1.00 0.00 C ATOM 438 C CYS A 32 1.852 -4.825 -0.479 1.00 0.00 C ATOM 439 O CYS A 32 1.008 -5.696 -0.244 1.00 0.00 O ATOM 440 CB CYS A 32 1.428 -2.504 -1.280 1.00 0.00 C ATOM 441 SG CYS A 32 0.813 -1.421 -2.610 1.00 0.00 S ATOM 0 H CYS A 32 -0.194 -3.974 -2.528 1.00 0.00 H new ATOM 0 HA CYS A 32 2.685 -3.950 -2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.687 -2.531 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.332 -2.063 -0.861 1.00 0.00 H new ATOM 446 N LYS A 33 2.897 -4.598 0.218 1.00 0.00 N ATOM 447 CA LYS A 33 3.132 -5.374 1.425 1.00 0.00 C ATOM 448 C LYS A 33 2.758 -4.563 2.662 1.00 0.00 C ATOM 449 O LYS A 33 3.312 -3.495 2.908 1.00 0.00 O ATOM 450 CB LYS A 33 4.602 -5.809 1.506 1.00 0.00 C ATOM 451 CG LYS A 33 4.778 -7.292 1.768 1.00 0.00 C ATOM 452 CD LYS A 33 4.756 -8.093 0.480 1.00 0.00 C ATOM 453 CE LYS A 33 5.935 -7.745 -0.338 1.00 0.00 C ATOM 454 NZ LYS A 33 6.317 -8.876 -1.217 1.00 0.00 N ATOM 0 H LYS A 33 3.607 -3.899 0.000 1.00 0.00 H new ATOM 0 HA LYS A 33 2.505 -6.265 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.101 -5.551 0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.096 -5.247 2.298 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.722 -7.461 2.286 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.985 -7.642 2.428 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.757 -9.160 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.841 -7.884 -0.075 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.717 -6.865 -0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.771 -7.485 0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.148 -8.610 -1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.546 -9.706 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.525 -9.106 -1.851 1.00 0.00 H new ATOM 468 N ILE A 34 1.810 -5.079 3.438 1.00 0.00 N ATOM 469 CA ILE A 34 1.360 -4.403 4.652 1.00 0.00 C ATOM 470 C ILE A 34 2.527 -4.146 5.598 1.00 0.00 C ATOM 471 O ILE A 34 3.374 -5.017 5.814 1.00 0.00 O ATOM 472 CB ILE A 34 0.287 -5.222 5.385 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.773 -5.589 4.430 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.176 -4.439 6.577 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.392 -4.395 3.736 1.00 0.00 C ATOM 0 H ILE A 34 1.338 -5.963 3.249 1.00 0.00 H new ATOM 0 HA ILE A 34 0.928 -3.451 4.345 1.00 0.00 H new ATOM 0 HB ILE A 34 0.673 -6.165 5.772 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.359 -6.263 3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.553 -6.139 4.957 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.939 -5.006 7.110 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.668 -4.253 7.241 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.594 -3.488 6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.165 -4.735 3.047 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.835 -3.732 4.479 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.623 -3.857 3.182 1.00 0.00 H new ATOM 487 N ILE A 35 2.570 -2.942 6.160 1.00 0.00 N ATOM 488 CA ILE A 35 3.634 -2.564 7.078 1.00 0.00 C ATOM 489 C ILE A 35 3.409 -3.153 8.465 1.00 0.00 C ATOM 490 O ILE A 35 2.274 -3.379 8.881 1.00 0.00 O ATOM 491 CB ILE A 35 3.757 -1.033 7.187 1.00 0.00 C ATOM 492 CG1 ILE A 35 5.110 -0.668 7.788 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.614 -0.479 8.015 1.00 0.00 C ATOM 494 CD1 ILE A 35 6.270 -0.903 6.851 1.00 0.00 C ATOM 0 H ILE A 35 1.878 -2.211 5.994 1.00 0.00 H new ATOM 0 HA ILE A 35 4.561 -2.968 6.671 1.00 0.00 H new ATOM 0 HB ILE A 35 3.696 -0.588 6.194 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.097 0.382 8.081 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.264 -1.250 8.697 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.709 0.604 8.087 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.666 -0.730 7.540 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.645 -0.913 9.014 1.00 0.00 H new ATOM 0 HD11 ILE A 35 7.200 -0.621 7.345 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.309 -1.957 6.578 1.00 0.00 H new ATOM 0 HD13 ILE A 35 6.140 -0.300 5.952 1.00 0.00 H new ATOM 506 N SER A 36 4.501 -3.400 9.181 1.00 0.00 N ATOM 507 CA SER A 36 4.430 -3.964 10.525 1.00 0.00 C ATOM 508 C SER A 36 5.212 -3.107 11.513 1.00 0.00 C ATOM 509 O SER A 36 5.805 -3.613 12.464 1.00 0.00 O ATOM 510 CB SER A 36 4.974 -5.396 10.532 1.00 0.00 C ATOM 511 OG SER A 36 4.167 -6.247 9.742 1.00 0.00 O ATOM 0 H SER A 36 5.449 -3.218 8.852 1.00 0.00 H new ATOM 0 HA SER A 36 3.384 -3.980 10.831 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.996 -5.403 10.153 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.011 -5.770 11.555 1.00 0.00 H new ATOM 0 HG SER A 36 4.534 -7.155 9.760 1.00 0.00 H new ATOM 517 N ALA A 37 5.208 -1.796 11.275 1.00 0.00 N ATOM 518 CA ALA A 37 5.912 -0.879 12.139 1.00 0.00 C ATOM 519 C ALA A 37 5.750 0.492 11.637 1.00 0.00 C ATOM 520 O ALA A 37 4.960 0.757 10.729 1.00 0.00 O ATOM 521 CB ALA A 37 7.389 -1.232 12.225 1.00 0.00 C ATOM 0 H ALA A 37 4.724 -1.357 10.492 1.00 0.00 H new ATOM 0 HA ALA A 37 5.489 -0.954 13.141 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.894 -0.525 12.882 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.499 -2.241 12.624 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.833 -1.184 11.231 1.00 0.00 H new ATOM 527 N SER A 38 6.498 1.418 12.237 1.00 0.00 N ATOM 528 CA SER A 38 6.428 2.814 11.849 1.00 0.00 C ATOM 529 C SER A 38 7.438 3.146 10.753 1.00 0.00 C ATOM 530 O SER A 38 7.669 4.317 10.443 1.00 0.00 O ATOM 531 CB SER A 38 6.666 3.718 13.067 1.00 0.00 C ATOM 532 OG SER A 38 5.515 3.766 13.897 1.00 0.00 O ATOM 0 H SER A 38 7.156 1.221 12.991 1.00 0.00 H new ATOM 0 HA SER A 38 5.429 2.994 11.453 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.516 3.347 13.639 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.921 4.724 12.734 1.00 0.00 H new ATOM 0 HG SER A 38 5.691 4.346 14.667 1.00 0.00 H new ATOM 538 N THR A 39 8.042 2.114 10.173 1.00 0.00 N ATOM 539 CA THR A 39 9.022 2.297 9.115 1.00 0.00 C ATOM 540 C THR A 39 8.927 1.178 8.084 1.00 0.00 C ATOM 541 O THR A 39 8.236 0.185 8.308 1.00 0.00 O ATOM 542 CB THR A 39 10.426 2.336 9.710 1.00 0.00 C ATOM 543 OG1 THR A 39 10.442 3.078 10.916 1.00 0.00 O ATOM 544 CG2 THR A 39 11.464 2.940 8.784 1.00 0.00 C ATOM 0 H THR A 39 7.867 1.140 10.421 1.00 0.00 H new ATOM 0 HA THR A 39 8.813 3.243 8.615 1.00 0.00 H new ATOM 0 HB THR A 39 10.688 1.292 9.883 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.351 3.089 11.281 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.437 2.934 9.275 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.517 2.355 7.866 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.185 3.966 8.545 1.00 0.00 H new ATOM 552 N CYS A 40 9.629 1.333 6.968 1.00 0.00 N ATOM 553 CA CYS A 40 9.627 0.341 5.914 1.00 0.00 C ATOM 554 C CYS A 40 11.049 -0.092 5.600 1.00 0.00 C ATOM 555 O CYS A 40 11.896 0.693 5.230 1.00 0.00 O ATOM 556 CB CYS A 40 8.959 0.899 4.654 1.00 0.00 C ATOM 557 SG CYS A 40 7.516 -0.032 4.085 1.00 0.00 S ATOM 0 H CYS A 40 10.211 2.148 6.774 1.00 0.00 H new ATOM 0 HA CYS A 40 9.060 -0.525 6.255 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.657 1.929 4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.696 0.927 3.851 1.00 0.00 H new ATOM 562 N PRO A 41 11.336 -1.358 5.738 1.00 0.00 N ATOM 563 CA PRO A 41 12.668 -1.903 5.462 1.00 0.00 C ATOM 564 C PRO A 41 13.074 -1.719 3.997 1.00 0.00 C ATOM 565 O PRO A 41 12.503 -0.909 3.288 1.00 0.00 O ATOM 566 CB PRO A 41 12.525 -3.387 5.799 1.00 0.00 C ATOM 567 CG PRO A 41 11.063 -3.660 5.749 1.00 0.00 C ATOM 568 CD PRO A 41 10.390 -2.387 6.175 1.00 0.00 C ATOM 0 HA PRO A 41 13.444 -1.399 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.066 -4.007 5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.933 -3.608 6.785 1.00 0.00 H new ATOM 0 HG2 PRO A 41 10.754 -3.948 4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 41 10.797 -4.483 6.412 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.415 -2.267 5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.228 -2.356 7.252 1.00 0.00 H new ATOM 576 N SER A 42 14.066 -2.480 3.563 1.00 0.00 N ATOM 577 CA SER A 42 14.565 -2.413 2.207 1.00 0.00 C ATOM 578 C SER A 42 13.654 -3.187 1.250 1.00 0.00 C ATOM 579 O SER A 42 14.133 -3.908 0.378 1.00 0.00 O ATOM 580 CB SER A 42 15.977 -2.985 2.186 1.00 0.00 C ATOM 581 OG SER A 42 16.306 -3.596 3.420 1.00 0.00 O ATOM 0 H SER A 42 14.547 -3.163 4.148 1.00 0.00 H new ATOM 0 HA SER A 42 14.580 -1.376 1.873 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.063 -3.716 1.382 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.690 -2.189 1.971 1.00 0.00 H new ATOM 0 HG SER A 42 17.217 -3.955 3.375 1.00 0.00 H new ATOM 587 N ASP A 43 12.352 -3.032 1.423 1.00 0.00 N ATOM 588 CA ASP A 43 11.376 -3.707 0.584 1.00 0.00 C ATOM 589 C ASP A 43 10.656 -2.703 -0.243 1.00 0.00 C ATOM 590 O ASP A 43 9.430 -2.706 -0.321 1.00 0.00 O ATOM 591 CB ASP A 43 10.370 -4.474 1.445 1.00 0.00 C ATOM 592 CG ASP A 43 9.690 -3.591 2.469 1.00 0.00 C ATOM 593 OD1 ASP A 43 10.345 -2.645 2.969 1.00 0.00 O ATOM 594 OD2 ASP A 43 8.503 -3.838 2.782 1.00 0.00 O ATOM 0 H ASP A 43 11.943 -2.438 2.145 1.00 0.00 H new ATOM 0 HA ASP A 43 11.896 -4.414 -0.062 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.615 -4.925 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.882 -5.290 1.956 1.00 0.00 H new ATOM 599 N TYR A 44 11.436 -1.853 -0.888 1.00 0.00 N ATOM 600 CA TYR A 44 10.892 -0.837 -1.785 1.00 0.00 C ATOM 601 C TYR A 44 9.725 -0.138 -1.149 1.00 0.00 C ATOM 602 O TYR A 44 8.565 -0.494 -1.319 1.00 0.00 O ATOM 603 CB TYR A 44 10.456 -1.449 -3.115 1.00 0.00 C ATOM 604 CG TYR A 44 9.904 -2.850 -3.005 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.745 -3.956 -3.044 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.538 -3.074 -2.861 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.250 -5.240 -2.938 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.032 -4.356 -2.755 1.00 0.00 C ATOM 609 CZ TYR A 44 8.889 -5.431 -2.798 1.00 0.00 C ATOM 610 OH TYR A 44 8.386 -6.707 -2.697 1.00 0.00 O ATOM 0 H TYR A 44 12.453 -1.843 -0.809 1.00 0.00 H new ATOM 0 HA TYR A 44 11.684 -0.113 -1.977 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.699 -0.807 -3.566 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.309 -1.460 -3.793 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.808 -3.807 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.862 -2.232 -2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.920 -6.087 -2.964 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.970 -4.513 -2.639 1.00 0.00 H new ATOM 0 HH TYR A 44 7.411 -6.668 -2.603 1.00 0.00 H new ATOM 620 N PRO A 45 10.013 0.914 -0.408 1.00 0.00 N ATOM 621 CA PRO A 45 8.977 1.723 0.166 1.00 0.00 C ATOM 622 C PRO A 45 8.300 2.694 -0.709 1.00 0.00 C ATOM 623 O PRO A 45 8.289 3.904 -0.475 1.00 0.00 O ATOM 624 CB PRO A 45 9.771 2.482 1.227 1.00 0.00 C ATOM 625 CG PRO A 45 11.123 2.659 0.628 1.00 0.00 C ATOM 626 CD PRO A 45 11.367 1.448 -0.158 1.00 0.00 C ATOM 0 HA PRO A 45 8.146 1.094 0.485 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.310 3.443 1.456 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.821 1.922 2.161 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.160 3.549 -0.001 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.881 2.784 1.401 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.887 1.673 -1.089 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.985 0.734 0.387 1.00 0.00 H new ATOM 634 N LYS A 46 7.737 2.160 -1.784 1.00 0.00 N ATOM 635 CA LYS A 46 7.055 2.977 -2.773 1.00 0.00 C ATOM 636 C LYS A 46 5.557 2.686 -2.790 1.00 0.00 C ATOM 637 O LYS A 46 4.899 3.031 -3.790 1.00 0.00 O ATOM 638 CB LYS A 46 7.652 2.736 -4.163 1.00 0.00 C ATOM 639 CG LYS A 46 8.511 3.890 -4.658 1.00 0.00 C ATOM 640 CD LYS A 46 9.708 3.387 -5.465 1.00 0.00 C ATOM 641 CE LYS A 46 9.451 3.469 -6.955 1.00 0.00 C ATOM 642 NZ LYS A 46 10.667 3.885 -7.706 1.00 0.00 N ATOM 643 OXT LYS A 46 5.055 2.109 -1.803 1.00 0.00 O ATOM 0 H LYS A 46 7.740 1.161 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 46 7.196 4.023 -2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.254 1.828 -4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.843 2.564 -4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.908 4.556 -5.275 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.863 4.475 -3.808 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.590 3.977 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.926 2.355 -5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.114 2.499 -7.319 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.646 4.179 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.449 3.929 -8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.975 4.822 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.428 3.195 -7.545 1.00 0.00 H new TER 657 LYS A 46