USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 310 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 40 ASN : amide:sc= -0.313 K(o=-0.36,f=-2.4!) USER MOD Set 1.2: A 42 MET CE :methyl -140:sc= -0.0436 (180deg=0) USER MOD Set 2.1: A 15 ASN : amide:sc= -0.298 X(o=-0.67,f=-1.2) USER MOD Set 2.2: A 17 ASN : amide:sc= -0.373 K(o=-0.67,f=-3.2) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 157:sc= -0.0963 (180deg=-0.553) USER MOD Single : A 5 MET CE :methyl -152:sc= -0.278 (180deg=-2.22) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00334 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=-0.0004) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.2) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.324 0.064 -3.229 1.00 22.32 N ATOM 2 CA SER A 1 1.900 -0.357 -1.958 1.00 21.11 C ATOM 3 C SER A 1 3.147 -1.208 -2.182 1.00 33.33 C ATOM 4 O SER A 1 4.250 -0.832 -1.787 1.00 31.44 O ATOM 5 CB SER A 1 0.872 -1.144 -1.142 1.00 44.22 C ATOM 6 OG SER A 1 -0.107 -0.281 -0.590 1.00 53.13 O ATOM 0 H1 SER A 1 0.477 0.641 -3.052 1.00 22.32 H new ATOM 0 H2 SER A 1 2.022 0.626 -3.757 1.00 22.32 H new ATOM 0 H3 SER A 1 1.061 -0.774 -3.786 1.00 22.32 H new ATOM 0 HA SER A 1 2.185 0.537 -1.404 1.00 21.11 H new ATOM 0 HB2 SER A 1 0.390 -1.887 -1.777 1.00 44.22 H new ATOM 0 HB3 SER A 1 1.376 -1.687 -0.342 1.00 44.22 H new ATOM 0 HG SER A 1 -0.754 -0.807 -0.075 1.00 53.13 H new ATOM 12 N LYS A 2 2.962 -2.360 -2.819 1.00 51.12 N ATOM 13 CA LYS A 2 4.069 -3.266 -3.098 1.00 65.42 C ATOM 14 C LYS A 2 4.627 -3.030 -4.498 1.00 22.52 C ATOM 15 O LYS A 2 4.020 -2.328 -5.306 1.00 2.32 O ATOM 16 CB LYS A 2 3.612 -4.721 -2.959 1.00 70.52 C ATOM 17 CG LYS A 2 4.724 -5.672 -2.551 1.00 1.05 C ATOM 18 CD LYS A 2 4.190 -6.840 -1.740 1.00 44.51 C ATOM 19 CE LYS A 2 5.278 -7.464 -0.879 1.00 61.14 C ATOM 20 NZ LYS A 2 5.754 -6.529 0.178 1.00 52.45 N1+ ATOM 0 H LYS A 2 2.055 -2.688 -3.152 1.00 51.12 H new ATOM 0 HA LYS A 2 4.859 -3.068 -2.373 1.00 65.42 H new ATOM 0 HB2 LYS A 2 2.812 -4.773 -2.220 1.00 70.52 H new ATOM 0 HB3 LYS A 2 3.191 -5.053 -3.908 1.00 70.52 H new ATOM 0 HG2 LYS A 2 5.228 -6.047 -3.442 1.00 1.05 H new ATOM 0 HG3 LYS A 2 5.469 -5.132 -1.966 1.00 1.05 H new ATOM 0 HD2 LYS A 2 3.372 -6.500 -1.105 1.00 44.51 H new ATOM 0 HD3 LYS A 2 3.779 -7.594 -2.412 1.00 44.51 H new ATOM 0 HE2 LYS A 2 4.897 -8.373 -0.414 1.00 61.14 H new ATOM 0 HE3 LYS A 2 6.117 -7.756 -1.510 1.00 61.14 H new ATOM 0 HZ1 LYS A 2 6.178 -7.072 0.957 1.00 52.45 H new ATOM 0 HZ2 LYS A 2 6.466 -5.886 -0.223 1.00 52.45 H new ATOM 0 HZ3 LYS A 2 4.951 -5.975 0.539 1.00 52.45 H new ATOM 34 N GLU A 3 5.783 -3.622 -4.778 1.00 43.42 N ATOM 35 CA GLU A 3 6.421 -3.475 -6.081 1.00 42.31 C ATOM 36 C GLU A 3 6.566 -4.828 -6.771 1.00 32.55 C ATOM 37 O GLU A 3 7.398 -5.649 -6.383 1.00 3.34 O ATOM 38 CB GLU A 3 7.793 -2.815 -5.931 1.00 44.03 C ATOM 39 CG GLU A 3 7.765 -1.528 -5.126 1.00 44.43 C ATOM 40 CD GLU A 3 9.147 -0.938 -4.919 1.00 14.00 C ATOM 41 OE1 GLU A 3 10.134 -1.587 -5.324 1.00 60.41 O ATOM 42 OE2 GLU A 3 9.241 0.171 -4.353 1.00 34.25 O1- ATOM 0 H GLU A 3 6.297 -4.208 -4.120 1.00 43.42 H new ATOM 0 HA GLU A 3 5.787 -2.839 -6.698 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.474 -3.518 -5.452 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.196 -2.605 -6.922 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.136 -0.799 -5.636 1.00 44.43 H new ATOM 0 HG3 GLU A 3 7.307 -1.721 -4.156 1.00 44.43 H new ATOM 49 N CYS A 4 5.753 -5.054 -7.796 1.00 44.43 N ATOM 50 CA CYS A 4 5.789 -6.306 -8.541 1.00 43.44 C ATOM 51 C CYS A 4 6.281 -6.078 -9.968 1.00 13.12 C ATOM 52 O CYS A 4 6.693 -4.974 -10.323 1.00 11.42 O ATOM 53 CB CYS A 4 4.401 -6.950 -8.566 1.00 71.32 C ATOM 54 SG CYS A 4 3.108 -5.900 -9.305 1.00 14.43 S ATOM 0 H CYS A 4 5.060 -4.385 -8.131 1.00 44.43 H new ATOM 0 HA CYS A 4 6.485 -6.977 -8.038 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.456 -7.886 -9.122 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.111 -7.202 -7.546 1.00 71.32 H new ATOM 59 N MET A 5 6.235 -7.129 -10.779 1.00 53.43 N ATOM 60 CA MET A 5 6.675 -7.042 -12.166 1.00 64.25 C ATOM 61 C MET A 5 5.523 -7.339 -13.122 1.00 74.04 C ATOM 62 O MET A 5 4.494 -7.886 -12.721 1.00 44.04 O ATOM 63 CB MET A 5 7.828 -8.015 -12.420 1.00 61.24 C ATOM 64 CG MET A 5 8.955 -7.899 -11.408 1.00 34.21 C ATOM 65 SD MET A 5 10.303 -9.052 -11.733 1.00 40.45 S ATOM 66 CE MET A 5 9.486 -10.619 -11.439 1.00 11.32 C ATOM 0 H MET A 5 5.898 -8.050 -10.500 1.00 53.43 H new ATOM 0 HA MET A 5 7.021 -6.025 -12.348 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.442 -9.034 -12.406 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.228 -7.839 -13.419 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.343 -6.880 -11.418 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.560 -8.080 -10.408 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.219 -11.355 -11.110 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.726 -10.494 -10.668 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.015 -10.962 -12.360 1.00 11.32 H new ATOM 76 N THR A 6 5.700 -6.977 -14.389 1.00 41.24 N ATOM 77 CA THR A 6 4.676 -7.203 -15.400 1.00 50.54 C ATOM 78 C THR A 6 4.944 -8.487 -16.176 1.00 3.51 C ATOM 79 O THR A 6 5.945 -9.167 -15.943 1.00 45.04 O ATOM 80 CB THR A 6 4.594 -6.026 -16.390 1.00 32.04 C ATOM 81 OG1 THR A 6 5.908 -5.661 -16.826 1.00 72.12 O ATOM 82 CG2 THR A 6 3.915 -4.826 -15.748 1.00 74.52 C ATOM 0 H THR A 6 6.545 -6.525 -14.739 1.00 41.24 H new ATOM 0 HA THR A 6 3.726 -7.291 -14.873 1.00 50.54 H new ATOM 0 HB THR A 6 4.002 -6.342 -17.249 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.848 -4.913 -17.456 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.868 -4.007 -16.466 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.905 -5.099 -15.443 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.485 -4.510 -14.874 1.00 74.52 H new ATOM 90 N ASP A 7 4.046 -8.814 -17.098 1.00 50.52 N ATOM 91 CA ASP A 7 4.188 -10.016 -17.912 1.00 45.45 C ATOM 92 C ASP A 7 5.389 -9.904 -18.845 1.00 74.12 C ATOM 93 O ASP A 7 5.769 -8.807 -19.255 1.00 42.33 O ATOM 94 CB ASP A 7 2.915 -10.261 -18.724 1.00 52.12 C ATOM 95 CG ASP A 7 2.795 -9.322 -19.908 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.236 -8.159 -19.790 1.00 31.12 O ATOM 97 OD2 ASP A 7 2.264 -9.750 -20.954 1.00 72.44 O1- ATOM 0 H ASP A 7 3.212 -8.264 -17.301 1.00 50.52 H new ATOM 0 HA ASP A 7 4.351 -10.861 -17.242 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.906 -11.292 -19.079 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.046 -10.139 -18.078 1.00 52.12 H new ATOM 102 N GLY A 8 5.984 -11.046 -19.177 1.00 25.13 N ATOM 103 CA GLY A 8 7.136 -11.053 -20.059 1.00 32.31 C ATOM 104 C GLY A 8 8.432 -11.319 -19.317 1.00 51.44 C ATOM 105 O GLY A 8 9.433 -11.708 -19.920 1.00 71.21 O ATOM 0 H GLY A 8 5.689 -11.966 -18.851 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.997 -11.814 -20.827 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.204 -10.093 -20.571 1.00 32.31 H new ATOM 109 N THR A 9 8.414 -11.107 -18.005 1.00 2.55 N ATOM 110 CA THR A 9 9.597 -11.323 -17.181 1.00 54.50 C ATOM 111 C THR A 9 9.577 -12.706 -16.542 1.00 5.11 C ATOM 112 O THR A 9 8.649 -13.049 -15.810 1.00 64.31 O ATOM 113 CB THR A 9 9.711 -10.259 -16.072 1.00 71.32 C ATOM 114 OG1 THR A 9 9.809 -8.954 -16.653 1.00 70.11 O ATOM 115 CG2 THR A 9 10.924 -10.521 -15.193 1.00 54.00 C ATOM 0 H THR A 9 7.594 -10.786 -17.490 1.00 2.55 H new ATOM 0 HA THR A 9 10.461 -11.243 -17.841 1.00 54.50 H new ATOM 0 HB THR A 9 8.815 -10.314 -15.453 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.879 -8.284 -15.942 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.983 -9.757 -14.418 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.832 -11.503 -14.729 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.828 -10.491 -15.802 1.00 54.00 H new ATOM 123 N VAL A 10 10.607 -13.497 -16.823 1.00 35.44 N ATOM 124 CA VAL A 10 10.708 -14.844 -16.273 1.00 45.31 C ATOM 125 C VAL A 10 10.538 -14.835 -14.759 1.00 44.22 C ATOM 126 O VAL A 10 10.980 -13.908 -14.079 1.00 62.21 O ATOM 127 CB VAL A 10 12.061 -15.493 -16.623 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.137 -16.905 -16.063 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.277 -15.495 -18.128 1.00 51.34 C ATOM 0 H VAL A 10 11.383 -13.229 -17.428 1.00 35.44 H new ATOM 0 HA VAL A 10 9.905 -15.429 -16.721 1.00 45.31 H new ATOM 0 HB VAL A 10 12.856 -14.904 -16.166 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.100 -17.347 -16.320 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.031 -16.873 -14.979 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.335 -17.509 -16.488 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.237 -15.957 -18.357 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.479 -16.060 -18.609 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.270 -14.470 -18.498 1.00 51.34 H new ATOM 139 N CYS A 11 9.893 -15.872 -14.234 1.00 12.15 N ATOM 140 CA CYS A 11 9.665 -15.983 -12.798 1.00 30.32 C ATOM 141 C CYS A 11 9.834 -17.427 -12.332 1.00 10.33 C ATOM 142 O CYS A 11 9.673 -18.366 -13.111 1.00 15.02 O ATOM 143 CB CYS A 11 8.262 -15.484 -12.445 1.00 15.03 C ATOM 144 SG CYS A 11 6.917 -16.406 -13.256 1.00 63.14 S ATOM 0 H CYS A 11 9.519 -16.647 -14.782 1.00 12.15 H new ATOM 0 HA CYS A 11 10.404 -15.365 -12.288 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.128 -15.543 -11.365 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.183 -14.432 -12.719 1.00 15.03 H new ATOM 149 N TYR A 12 10.162 -17.595 -11.055 1.00 44.13 N ATOM 150 CA TYR A 12 10.355 -18.922 -10.485 1.00 0.11 C ATOM 151 C TYR A 12 9.509 -19.104 -9.229 1.00 74.21 C ATOM 152 O TYR A 12 9.556 -18.285 -8.310 1.00 1.51 O ATOM 153 CB TYR A 12 11.832 -19.147 -10.154 1.00 24.32 C ATOM 154 CG TYR A 12 12.623 -19.749 -11.294 1.00 0.02 C ATOM 155 CD1 TYR A 12 13.091 -18.956 -12.335 1.00 53.52 C ATOM 156 CD2 TYR A 12 12.901 -21.110 -11.330 1.00 65.24 C ATOM 157 CE1 TYR A 12 13.813 -19.502 -13.379 1.00 2.34 C ATOM 158 CE2 TYR A 12 13.623 -21.663 -12.370 1.00 72.31 C ATOM 159 CZ TYR A 12 14.076 -20.856 -13.391 1.00 4.11 C ATOM 160 OH TYR A 12 14.795 -21.404 -14.429 1.00 13.10 O ATOM 0 H TYR A 12 10.299 -16.829 -10.396 1.00 44.13 H new ATOM 0 HA TYR A 12 10.038 -19.657 -11.225 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.282 -18.195 -9.874 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.906 -19.802 -9.286 1.00 24.32 H new ATOM 0 HD1 TYR A 12 12.887 -17.895 -12.328 1.00 53.52 H new ATOM 0 HD2 TYR A 12 12.547 -21.746 -10.532 1.00 65.24 H new ATOM 0 HE1 TYR A 12 14.169 -18.872 -14.181 1.00 2.34 H new ATOM 0 HE2 TYR A 12 13.831 -22.723 -12.383 1.00 72.31 H new ATOM 0 HH TYR A 12 14.893 -22.368 -14.285 1.00 13.10 H new ATOM 170 N ILE A 13 8.736 -20.185 -9.196 1.00 52.31 N ATOM 171 CA ILE A 13 7.880 -20.476 -8.053 1.00 74.23 C ATOM 172 C ILE A 13 8.708 -20.777 -6.808 1.00 32.24 C ATOM 173 O ILE A 13 8.227 -20.643 -5.682 1.00 73.10 O ATOM 174 CB ILE A 13 6.948 -21.670 -8.337 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.246 -21.487 -9.685 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.928 -21.823 -7.218 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.442 -20.210 -9.778 1.00 42.45 C ATOM 0 H ILE A 13 8.685 -20.873 -9.947 1.00 52.31 H new ATOM 0 HA ILE A 13 7.275 -19.587 -7.878 1.00 74.23 H new ATOM 0 HB ILE A 13 7.548 -22.579 -8.382 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.993 -21.495 -10.479 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.586 -22.336 -9.860 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.277 -22.670 -7.433 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.446 -21.993 -6.274 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.330 -20.915 -7.145 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.972 -20.146 -10.760 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.672 -20.208 -9.007 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.101 -19.354 -9.635 1.00 42.45 H new ATOM 189 N HIS A 14 9.956 -21.183 -7.018 1.00 72.23 N ATOM 190 CA HIS A 14 10.853 -21.501 -5.913 1.00 63.03 C ATOM 191 C HIS A 14 11.941 -20.440 -5.773 1.00 52.10 C ATOM 192 O HIS A 14 13.056 -20.733 -5.346 1.00 74.11 O ATOM 193 CB HIS A 14 11.489 -22.875 -6.123 1.00 43.14 C ATOM 194 CG HIS A 14 11.840 -23.575 -4.847 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.070 -24.154 -4.620 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.114 -23.785 -3.724 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.086 -24.693 -3.413 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.910 -24.481 -2.848 1.00 60.40 N ATOM 0 H HIS A 14 10.369 -21.300 -7.943 1.00 72.23 H new ATOM 0 HA HIS A 14 10.266 -21.517 -4.995 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.802 -23.500 -6.694 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.391 -22.760 -6.725 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.097 -23.465 -3.549 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.918 -25.217 -2.965 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.638 -24.785 -1.913 1.00 60.40 H new ATOM 206 N ASN A 15 11.607 -19.206 -6.137 1.00 40.24 N ATOM 207 CA ASN A 15 12.555 -18.101 -6.054 1.00 62.35 C ATOM 208 C ASN A 15 11.947 -16.916 -5.311 1.00 0.52 C ATOM 209 O ASN A 15 12.416 -15.784 -5.435 1.00 14.32 O ATOM 210 CB ASN A 15 12.991 -17.670 -7.456 1.00 12.34 C ATOM 211 CG ASN A 15 14.219 -16.779 -7.430 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.336 -17.248 -7.214 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.015 -15.486 -7.652 1.00 4.23 N ATOM 0 H ASN A 15 10.687 -18.946 -6.492 1.00 40.24 H new ATOM 0 HA ASN A 15 13.428 -18.445 -5.499 1.00 62.35 H new ATOM 0 HB2 ASN A 15 13.200 -18.555 -8.057 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.171 -17.141 -7.942 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.802 -14.837 -7.648 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.071 -15.141 -7.827 1.00 4.23 H new ATOM 220 N HIS A 16 10.899 -17.184 -4.538 1.00 21.53 N ATOM 221 CA HIS A 16 10.226 -16.140 -3.774 1.00 5.04 C ATOM 222 C HIS A 16 9.853 -14.964 -4.671 1.00 15.21 C ATOM 223 O HIS A 16 9.805 -13.820 -4.223 1.00 64.14 O ATOM 224 CB HIS A 16 11.119 -15.661 -2.629 1.00 42.54 C ATOM 225 CG HIS A 16 11.189 -16.622 -1.482 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.267 -16.641 -0.458 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.080 -17.602 -1.203 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.587 -17.589 0.403 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.683 -18.188 -0.026 1.00 23.44 N ATOM 0 H HIS A 16 10.498 -18.115 -4.424 1.00 21.53 H new ATOM 0 HA HIS A 16 9.310 -16.561 -3.359 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.125 -15.490 -3.011 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.748 -14.702 -2.267 1.00 42.54 H new ATOM 0 HD2 HIS A 16 12.942 -17.873 -1.795 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.045 -17.833 1.305 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.158 -18.961 0.441 1.00 23.44 H new ATOM 237 N ASN A 17 9.593 -15.254 -5.942 1.00 3.14 N ATOM 238 CA ASN A 17 9.227 -14.220 -6.903 1.00 11.04 C ATOM 239 C ASN A 17 7.741 -13.888 -6.805 1.00 52.30 C ATOM 240 O ASN A 17 6.888 -14.761 -6.960 1.00 63.50 O ATOM 241 CB ASN A 17 9.568 -14.671 -8.325 1.00 51.01 C ATOM 242 CG ASN A 17 10.990 -14.318 -8.717 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.748 -15.172 -9.176 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.357 -13.055 -8.539 1.00 35.03 N ATOM 0 H ASN A 17 9.629 -16.197 -6.330 1.00 3.14 H new ATOM 0 HA ASN A 17 9.798 -13.322 -6.668 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.429 -15.749 -8.405 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.875 -14.207 -9.027 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.301 -12.759 -8.786 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.695 -12.381 -8.155 1.00 35.03 H new ATOM 251 N ASP A 18 7.439 -12.620 -6.547 1.00 51.43 N ATOM 252 CA ASP A 18 6.057 -12.172 -6.431 1.00 64.53 C ATOM 253 C ASP A 18 5.663 -11.309 -7.626 1.00 73.24 C ATOM 254 O ASP A 18 6.105 -10.168 -7.754 1.00 50.11 O ATOM 255 CB ASP A 18 5.861 -11.386 -5.133 1.00 73.32 C ATOM 256 CG ASP A 18 4.508 -10.704 -5.067 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.355 -9.628 -5.683 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 3.602 -11.247 -4.402 1.00 55.02 O ATOM 0 H ASP A 18 8.133 -11.885 -6.414 1.00 51.43 H new ATOM 0 HA ASP A 18 5.416 -13.053 -6.415 1.00 64.53 H new ATOM 0 HB2 ASP A 18 5.966 -12.061 -4.284 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.647 -10.636 -5.044 1.00 73.32 H new ATOM 263 N CYS A 19 4.828 -11.864 -8.500 1.00 75.22 N ATOM 264 CA CYS A 19 4.375 -11.148 -9.686 1.00 73.43 C ATOM 265 C CYS A 19 2.879 -10.855 -9.605 1.00 20.43 C ATOM 266 O CYS A 19 2.080 -11.734 -9.281 1.00 74.30 O ATOM 267 CB CYS A 19 4.680 -11.961 -10.945 1.00 30.41 C ATOM 268 SG CYS A 19 6.213 -11.467 -11.797 1.00 52.10 S ATOM 0 H CYS A 19 4.452 -12.808 -8.408 1.00 75.22 H new ATOM 0 HA CYS A 19 4.911 -10.200 -9.736 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.750 -13.015 -10.676 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.844 -11.864 -11.638 1.00 30.41 H new ATOM 273 N CYS A 20 2.510 -9.614 -9.903 1.00 50.11 N ATOM 274 CA CYS A 20 1.111 -9.203 -9.866 1.00 31.34 C ATOM 275 C CYS A 20 0.243 -10.150 -10.690 1.00 20.44 C ATOM 276 O CYS A 20 -0.940 -10.330 -10.405 1.00 3.33 O ATOM 277 CB CYS A 20 0.964 -7.774 -10.389 1.00 2.50 C ATOM 278 SG CYS A 20 1.084 -6.493 -9.098 1.00 3.24 S ATOM 0 H CYS A 20 3.160 -8.875 -10.173 1.00 50.11 H new ATOM 0 HA CYS A 20 0.775 -9.240 -8.830 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.734 -7.592 -11.139 1.00 2.50 H new ATOM 0 HB3 CYS A 20 0.001 -7.680 -10.891 1.00 2.50 H new ATOM 283 N GLY A 21 0.842 -10.752 -11.713 1.00 4.05 N ATOM 284 CA GLY A 21 0.109 -11.674 -12.563 1.00 14.51 C ATOM 285 C GLY A 21 0.418 -13.123 -12.249 1.00 60.30 C ATOM 286 O GLY A 21 1.273 -13.416 -11.412 1.00 2.41 O ATOM 0 H GLY A 21 1.820 -10.618 -11.969 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.961 -11.500 -12.445 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.351 -11.472 -13.606 1.00 14.51 H new ATOM 290 N SER A 22 -0.280 -14.034 -12.919 1.00 34.21 N ATOM 291 CA SER A 22 -0.079 -15.463 -12.702 1.00 13.24 C ATOM 292 C SER A 22 0.872 -16.042 -13.745 1.00 33.30 C ATOM 293 O SER A 22 0.764 -15.744 -14.934 1.00 11.40 O ATOM 294 CB SER A 22 -1.419 -16.200 -12.751 1.00 62.32 C ATOM 295 OG SER A 22 -1.876 -16.514 -11.447 1.00 63.51 O ATOM 0 H SER A 22 -0.989 -13.809 -13.616 1.00 34.21 H new ATOM 0 HA SER A 22 0.366 -15.598 -11.716 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.159 -15.582 -13.260 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.313 -17.116 -13.333 1.00 62.32 H new ATOM 0 HG SER A 22 -2.735 -16.983 -11.505 1.00 63.51 H new ATOM 301 N CYS A 23 1.804 -16.873 -13.289 1.00 2.02 N ATOM 302 CA CYS A 23 2.775 -17.495 -14.180 1.00 53.42 C ATOM 303 C CYS A 23 2.105 -18.525 -15.083 1.00 53.25 C ATOM 304 O CYS A 23 1.382 -19.404 -14.611 1.00 73.54 O ATOM 305 CB CYS A 23 3.890 -18.161 -13.370 1.00 75.30 C ATOM 306 SG CYS A 23 5.113 -16.994 -12.690 1.00 34.41 S ATOM 0 H CYS A 23 1.907 -17.131 -12.307 1.00 2.02 H new ATOM 0 HA CYS A 23 3.206 -16.714 -14.806 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.443 -18.722 -12.549 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.405 -18.882 -14.005 1.00 75.30 H new ATOM 311 N LEU A 24 2.347 -18.410 -16.385 1.00 23.14 N ATOM 312 CA LEU A 24 1.766 -19.332 -17.355 1.00 53.44 C ATOM 313 C LEU A 24 2.855 -20.114 -18.082 1.00 2.44 C ATOM 314 O LEU A 24 3.728 -19.532 -18.728 1.00 53.31 O ATOM 315 CB LEU A 24 0.912 -18.565 -18.367 1.00 12.13 C ATOM 316 CG LEU A 24 -0.383 -17.957 -17.827 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.102 -17.179 -18.918 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.287 -19.041 -17.258 1.00 1.12 C ATOM 0 H LEU A 24 2.941 -17.688 -16.793 1.00 23.14 H new ATOM 0 HA LEU A 24 1.135 -20.039 -16.816 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.518 -17.763 -18.790 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.660 -19.240 -19.185 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.129 -17.266 -17.023 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.021 -16.753 -18.516 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.458 -16.377 -19.278 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.343 -17.848 -19.744 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.203 -18.589 -16.879 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.533 -19.758 -18.042 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.773 -19.554 -16.446 1.00 1.12 H new ATOM 330 N CYS A 25 2.797 -21.437 -17.974 1.00 10.23 N ATOM 331 CA CYS A 25 3.777 -22.302 -18.622 1.00 73.45 C ATOM 332 C CYS A 25 3.312 -22.697 -20.021 1.00 14.21 C ATOM 333 O CYS A 25 2.189 -23.164 -20.205 1.00 1.11 O ATOM 334 CB CYS A 25 4.018 -23.556 -17.779 1.00 10.14 C ATOM 335 SG CYS A 25 4.321 -23.219 -16.016 1.00 23.30 S ATOM 0 H CYS A 25 2.082 -21.934 -17.444 1.00 10.23 H new ATOM 0 HA CYS A 25 4.711 -21.748 -18.712 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.153 -24.213 -17.869 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.872 -24.096 -18.187 1.00 10.14 H new ATOM 340 N SER A 26 4.186 -22.505 -21.004 1.00 61.13 N ATOM 341 CA SER A 26 3.865 -22.837 -22.387 1.00 53.35 C ATOM 342 C SER A 26 4.206 -24.293 -22.689 1.00 42.00 C ATOM 343 O SER A 26 5.352 -24.717 -22.544 1.00 34.25 O ATOM 344 CB SER A 26 4.622 -21.915 -23.345 1.00 42.23 C ATOM 345 OG SER A 26 3.884 -21.699 -24.535 1.00 32.23 O ATOM 0 H SER A 26 5.121 -22.121 -20.868 1.00 61.13 H new ATOM 0 HA SER A 26 2.794 -22.695 -22.529 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.818 -20.960 -22.857 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.590 -22.354 -23.588 1.00 42.23 H new ATOM 0 HG SER A 26 4.388 -21.105 -25.130 1.00 32.23 H new ATOM 351 N ASN A 27 3.202 -25.056 -23.111 1.00 31.55 N ATOM 352 CA ASN A 27 3.395 -26.465 -23.432 1.00 65.22 C ATOM 353 C ASN A 27 2.971 -26.757 -24.869 1.00 62.51 C ATOM 354 O ASN A 27 2.567 -27.872 -25.192 1.00 34.41 O ATOM 355 CB ASN A 27 2.599 -27.343 -22.465 1.00 75.12 C ATOM 356 CG ASN A 27 3.126 -28.764 -22.408 1.00 35.42 C ATOM 357 OD1 ASN A 27 4.332 -28.995 -22.509 1.00 52.13 O ATOM 358 ND2 ASN A 27 2.223 -29.724 -22.244 1.00 23.40 N ATOM 0 H ASN A 27 2.247 -24.722 -23.238 1.00 31.55 H new ATOM 0 HA ASN A 27 4.456 -26.694 -23.331 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.634 -26.905 -21.468 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.553 -27.358 -22.770 1.00 75.12 H new ATOM 0 HD21 ASN A 27 2.518 -30.699 -22.197 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.234 -29.486 -22.165 1.00 23.40 H new ATOM 365 N GLY A 28 3.068 -25.745 -25.726 1.00 2.33 N ATOM 366 CA GLY A 28 2.692 -25.914 -27.118 1.00 41.52 C ATOM 367 C GLY A 28 3.411 -27.076 -27.776 1.00 61.33 C ATOM 368 O GLY A 28 4.252 -27.737 -27.167 1.00 15.32 O ATOM 0 H GLY A 28 3.400 -24.812 -25.482 1.00 2.33 H new ATOM 0 HA2 GLY A 28 1.616 -26.073 -27.184 1.00 41.52 H new ATOM 0 HA3 GLY A 28 2.913 -24.997 -27.665 1.00 41.52 H new ATOM 372 N PRO A 29 3.079 -27.338 -29.048 1.00 41.02 N ATOM 373 CA PRO A 29 3.685 -28.428 -29.817 1.00 51.22 C ATOM 374 C PRO A 29 5.148 -28.157 -30.152 1.00 63.10 C ATOM 375 O PRO A 29 5.494 -27.076 -30.630 1.00 3.53 O ATOM 376 CB PRO A 29 2.844 -28.474 -31.094 1.00 54.41 C ATOM 377 CG PRO A 29 2.294 -27.096 -31.236 1.00 21.41 C ATOM 378 CD PRO A 29 2.084 -26.589 -29.836 1.00 14.13 C ATOM 0 HA PRO A 29 3.689 -29.365 -29.260 1.00 51.22 H new ATOM 0 HB2 PRO A 29 3.450 -28.749 -31.957 1.00 54.41 H new ATOM 0 HB3 PRO A 29 2.046 -29.213 -31.016 1.00 54.41 H new ATOM 0 HG2 PRO A 29 2.984 -26.455 -31.784 1.00 21.41 H new ATOM 0 HG3 PRO A 29 1.357 -27.105 -31.793 1.00 21.41 H new ATOM 0 HD2 PRO A 29 2.246 -25.513 -29.770 1.00 14.13 H new ATOM 0 HD3 PRO A 29 1.069 -26.780 -29.488 1.00 14.13 H new ATOM 386 N ILE A 30 6.002 -29.144 -29.900 1.00 1.03 N ATOM 387 CA ILE A 30 7.427 -29.011 -30.176 1.00 72.23 C ATOM 388 C ILE A 30 7.909 -30.109 -31.118 1.00 24.03 C ATOM 389 O ILE A 30 7.841 -31.294 -30.790 1.00 12.53 O ATOM 390 CB ILE A 30 8.258 -29.057 -28.882 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.860 -30.269 -28.037 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.079 -27.770 -28.090 1.00 74.31 C ATOM 393 CD1 ILE A 30 9.036 -31.111 -27.595 1.00 21.22 C ATOM 0 H ILE A 30 5.731 -30.045 -29.505 1.00 1.03 H new ATOM 0 HA ILE A 30 7.567 -28.041 -30.652 1.00 72.23 H new ATOM 0 HB ILE A 30 9.311 -29.153 -29.148 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.318 -29.925 -27.156 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.173 -30.892 -28.610 1.00 43.43 H new ATOM 0 HG21 ILE A 30 8.673 -27.819 -27.178 1.00 74.31 H new ATOM 0 HG22 ILE A 30 8.408 -26.923 -28.693 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.027 -27.645 -27.832 1.00 74.31 H new ATOM 0 HD11 ILE A 30 8.678 -31.952 -27.001 1.00 21.22 H new ATOM 0 HD12 ILE A 30 9.565 -31.485 -28.471 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.713 -30.504 -26.994 1.00 21.22 H new ATOM 405 N ALA A 31 8.396 -29.708 -32.286 1.00 23.24 N ATOM 406 CA ALA A 31 8.894 -30.658 -33.273 1.00 22.04 C ATOM 407 C ALA A 31 10.404 -30.531 -33.447 1.00 72.14 C ATOM 408 O ALA A 31 11.077 -31.485 -33.833 1.00 23.52 O ATOM 409 CB ALA A 31 8.189 -30.453 -34.606 1.00 20.13 C ATOM 0 H ALA A 31 8.457 -28.731 -32.573 1.00 23.24 H new ATOM 0 HA ALA A 31 8.680 -31.664 -32.911 1.00 22.04 H new ATOM 0 HB1 ALA A 31 8.571 -31.169 -35.334 1.00 20.13 H new ATOM 0 HB2 ALA A 31 7.117 -30.603 -34.477 1.00 20.13 H new ATOM 0 HB3 ALA A 31 8.373 -29.440 -34.963 1.00 20.13 H new ATOM 415 N ARG A 32 10.929 -29.344 -33.159 1.00 62.12 N ATOM 416 CA ARG A 32 12.360 -29.091 -33.285 1.00 71.31 C ATOM 417 C ARG A 32 12.903 -28.407 -32.034 1.00 42.31 C ATOM 418 O ARG A 32 13.209 -27.215 -32.032 1.00 65.23 O ATOM 419 CB ARG A 32 12.639 -28.225 -34.515 1.00 15.41 C ATOM 420 CG ARG A 32 12.444 -28.958 -35.832 1.00 13.51 C ATOM 421 CD ARG A 32 12.050 -28.002 -36.947 1.00 70.12 C ATOM 422 NE ARG A 32 11.604 -28.712 -38.144 1.00 12.22 N ATOM 423 CZ ARG A 32 11.146 -28.102 -39.232 1.00 14.15 C ATOM 424 NH1 ARG A 32 11.074 -26.779 -39.274 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 10.760 -28.817 -40.281 1.00 14.44 N ATOM 0 H ARG A 32 10.386 -28.543 -32.837 1.00 62.12 H new ATOM 0 HA ARG A 32 12.865 -30.050 -33.402 1.00 71.31 H new ATOM 0 HB2 ARG A 32 11.983 -27.355 -34.493 1.00 15.41 H new ATOM 0 HB3 ARG A 32 13.663 -27.854 -34.463 1.00 15.41 H new ATOM 0 HG2 ARG A 32 13.365 -29.475 -36.102 1.00 13.51 H new ATOM 0 HG3 ARG A 32 11.674 -29.720 -35.715 1.00 13.51 H new ATOM 0 HD2 ARG A 32 11.254 -27.345 -36.597 1.00 70.12 H new ATOM 0 HD3 ARG A 32 12.900 -27.367 -37.197 1.00 70.12 H new ATOM 0 HE ARG A 32 11.647 -29.731 -38.144 1.00 12.22 H new ATOM 0 HH11 ARG A 32 11.371 -26.226 -38.470 1.00 73.00 H new ATOM 0 HH12 ARG A 32 10.722 -26.314 -40.111 1.00 73.00 H new ATOM 0 HH21 ARG A 32 10.815 -29.835 -40.252 1.00 14.44 H new ATOM 0 HH22 ARG A 32 10.408 -28.349 -41.116 1.00 14.44 H new ATOM 439 N PRO A 33 13.026 -29.178 -30.944 1.00 32.23 N ATOM 440 CA PRO A 33 13.532 -28.668 -29.666 1.00 2.14 C ATOM 441 C PRO A 33 15.020 -28.340 -29.722 1.00 14.55 C ATOM 442 O PRO A 33 15.545 -27.645 -28.853 1.00 74.31 O ATOM 443 CB PRO A 33 13.276 -29.824 -28.695 1.00 35.14 C ATOM 444 CG PRO A 33 13.255 -31.041 -29.554 1.00 24.00 C ATOM 445 CD PRO A 33 12.680 -30.607 -30.874 1.00 4.22 C ATOM 0 HA PRO A 33 13.045 -27.736 -29.378 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.058 -29.887 -27.939 1.00 35.14 H new ATOM 0 HB3 PRO A 33 12.331 -29.696 -28.167 1.00 35.14 H new ATOM 0 HG2 PRO A 33 14.259 -31.447 -29.680 1.00 24.00 H new ATOM 0 HG3 PRO A 33 12.648 -31.826 -29.103 1.00 24.00 H new ATOM 0 HD2 PRO A 33 13.112 -31.166 -31.704 1.00 4.22 H new ATOM 0 HD3 PRO A 33 11.602 -30.762 -30.913 1.00 4.22 H new ATOM 453 N TRP A 34 15.695 -28.845 -30.749 1.00 33.05 N ATOM 454 CA TRP A 34 17.123 -28.605 -30.917 1.00 31.33 C ATOM 455 C TRP A 34 17.395 -27.140 -31.241 1.00 21.13 C ATOM 456 O TRP A 34 18.476 -26.624 -30.963 1.00 23.32 O ATOM 457 CB TRP A 34 17.684 -29.497 -32.027 1.00 2.20 C ATOM 458 CG TRP A 34 17.954 -30.902 -31.580 1.00 14.43 C ATOM 459 CD1 TRP A 34 17.031 -31.824 -31.176 1.00 52.20 C ATOM 460 CD2 TRP A 34 19.231 -31.542 -31.490 1.00 55.22 C ATOM 461 NE1 TRP A 34 17.658 -33.000 -30.840 1.00 22.22 N ATOM 462 CE2 TRP A 34 19.008 -32.853 -31.025 1.00 1.31 C ATOM 463 CE3 TRP A 34 20.541 -31.137 -31.759 1.00 20.21 C ATOM 464 CZ2 TRP A 34 20.046 -33.757 -30.822 1.00 51.34 C ATOM 465 CZ3 TRP A 34 21.571 -32.036 -31.557 1.00 41.34 C ATOM 466 CH2 TRP A 34 21.319 -33.334 -31.093 1.00 64.00 C ATOM 0 H TRP A 34 15.276 -29.423 -31.477 1.00 33.05 H new ATOM 0 HA TRP A 34 17.619 -28.849 -29.978 1.00 31.33 H new ATOM 0 HB2 TRP A 34 16.979 -29.517 -32.858 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.609 -29.059 -32.403 1.00 2.20 H new ATOM 0 HD1 TRP A 34 15.966 -31.654 -31.128 1.00 52.20 H new ATOM 0 HE1 TRP A 34 17.194 -33.845 -30.507 1.00 22.22 H new ATOM 0 HE3 TRP A 34 20.745 -30.139 -32.118 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 19.854 -34.757 -30.463 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 22.588 -31.733 -31.760 1.00 41.34 H new ATOM 0 HH2 TRP A 34 22.145 -34.014 -30.946 1.00 64.00 H new ATOM 477 N GLU A 35 16.404 -26.475 -31.829 1.00 40.34 N ATOM 478 CA GLU A 35 16.539 -25.069 -32.190 1.00 41.11 C ATOM 479 C GLU A 35 15.594 -24.202 -31.362 1.00 42.14 C ATOM 480 O GLU A 35 15.928 -23.073 -30.999 1.00 14.04 O ATOM 481 CB GLU A 35 16.254 -24.872 -33.681 1.00 52.12 C ATOM 482 CG GLU A 35 14.825 -25.203 -34.076 1.00 23.45 C ATOM 483 CD GLU A 35 14.559 -24.966 -35.550 1.00 60.13 C ATOM 484 OE1 GLU A 35 15.369 -24.266 -36.194 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 13.541 -25.480 -36.059 1.00 12.51 O ATOM 0 H GLU A 35 15.501 -26.887 -32.065 1.00 40.34 H new ATOM 0 HA GLU A 35 17.564 -24.763 -31.980 1.00 41.11 H new ATOM 0 HB2 GLU A 35 16.466 -23.837 -33.949 1.00 52.12 H new ATOM 0 HB3 GLU A 35 16.936 -25.497 -34.258 1.00 52.12 H new ATOM 0 HG2 GLU A 35 14.618 -26.246 -33.836 1.00 23.45 H new ATOM 0 HG3 GLU A 35 14.139 -24.597 -33.484 1.00 23.45 H new ATOM 492 N MET A 36 14.414 -24.737 -31.068 1.00 33.20 N ATOM 493 CA MET A 36 13.421 -24.013 -30.283 1.00 3.31 C ATOM 494 C MET A 36 13.008 -24.818 -29.055 1.00 44.42 C ATOM 495 O MET A 36 12.122 -25.669 -29.128 1.00 13.52 O ATOM 496 CB MET A 36 12.192 -23.700 -31.139 1.00 25.43 C ATOM 497 CG MET A 36 12.331 -22.427 -31.957 1.00 51.42 C ATOM 498 SD MET A 36 12.174 -20.936 -30.955 1.00 3.53 S ATOM 499 CE MET A 36 13.711 -20.104 -31.343 1.00 51.10 C ATOM 0 H MET A 36 14.122 -25.669 -31.361 1.00 33.20 H new ATOM 0 HA MET A 36 13.870 -23.077 -29.949 1.00 3.31 H new ATOM 0 HB2 MET A 36 12.006 -24.537 -31.812 1.00 25.43 H new ATOM 0 HB3 MET A 36 11.320 -23.612 -30.491 1.00 25.43 H new ATOM 0 HG2 MET A 36 13.300 -22.424 -32.456 1.00 51.42 H new ATOM 0 HG3 MET A 36 11.571 -22.417 -32.738 1.00 51.42 H new ATOM 0 HE1 MET A 36 13.762 -19.162 -30.798 1.00 51.10 H new ATOM 0 HE2 MET A 36 14.550 -20.737 -31.054 1.00 51.10 H new ATOM 0 HE3 MET A 36 13.757 -19.906 -32.414 1.00 51.10 H new ATOM 509 N MET A 37 13.655 -24.543 -27.927 1.00 71.20 N ATOM 510 CA MET A 37 13.353 -25.241 -26.683 1.00 3.25 C ATOM 511 C MET A 37 12.427 -24.408 -25.803 1.00 23.34 C ATOM 512 O MET A 37 12.829 -23.376 -25.266 1.00 74.32 O ATOM 513 CB MET A 37 14.644 -25.561 -25.927 1.00 11.53 C ATOM 514 CG MET A 37 14.471 -26.621 -24.851 1.00 13.30 C ATOM 515 SD MET A 37 14.279 -28.279 -25.535 1.00 24.21 S ATOM 516 CE MET A 37 14.258 -29.262 -24.038 1.00 55.23 C ATOM 0 H MET A 37 14.392 -23.842 -27.849 1.00 71.20 H new ATOM 0 HA MET A 37 12.846 -26.173 -26.932 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.398 -25.897 -26.639 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.023 -24.648 -25.468 1.00 11.53 H new ATOM 0 HG2 MET A 37 15.335 -26.604 -24.187 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.598 -26.379 -24.245 1.00 13.30 H new ATOM 0 HE1 MET A 37 14.145 -30.315 -24.296 1.00 55.23 H new ATOM 0 HE2 MET A 37 15.193 -29.120 -23.496 1.00 55.23 H new ATOM 0 HE3 MET A 37 13.424 -28.950 -23.410 1.00 55.23 H new ATOM 526 N VAL A 38 11.186 -24.862 -25.660 1.00 42.54 N ATOM 527 CA VAL A 38 10.204 -24.159 -24.845 1.00 13.22 C ATOM 528 C VAL A 38 9.760 -25.011 -23.660 1.00 44.13 C ATOM 529 O VAL A 38 9.668 -26.233 -23.762 1.00 72.31 O ATOM 530 CB VAL A 38 8.966 -23.765 -25.671 1.00 4.42 C ATOM 531 CG1 VAL A 38 7.973 -22.994 -24.815 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.375 -22.951 -26.889 1.00 70.50 C ATOM 0 H VAL A 38 10.837 -25.714 -26.099 1.00 42.54 H new ATOM 0 HA VAL A 38 10.689 -23.255 -24.477 1.00 13.22 H new ATOM 0 HB VAL A 38 8.479 -24.677 -26.017 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.105 -22.725 -25.417 1.00 2.14 H new ATOM 0 HG12 VAL A 38 7.655 -23.615 -23.978 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.446 -22.088 -24.435 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.487 -22.681 -27.461 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.888 -22.045 -26.566 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.044 -23.543 -27.514 1.00 70.50 H new ATOM 542 N GLY A 39 9.488 -24.356 -22.535 1.00 31.04 N ATOM 543 CA GLY A 39 9.056 -25.070 -21.348 1.00 30.31 C ATOM 544 C GLY A 39 9.015 -24.181 -20.120 1.00 42.01 C ATOM 545 O GLY A 39 8.209 -24.398 -19.217 1.00 72.02 O ATOM 0 H GLY A 39 9.559 -23.344 -22.425 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.066 -25.491 -21.521 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.731 -25.906 -21.165 1.00 30.31 H new ATOM 549 N ASN A 40 9.888 -23.179 -20.088 1.00 11.25 N ATOM 550 CA ASN A 40 9.948 -22.255 -18.961 1.00 54.44 C ATOM 551 C ASN A 40 8.618 -21.531 -18.778 1.00 3.04 C ATOM 552 O ASN A 40 7.753 -21.570 -19.653 1.00 62.31 O ATOM 553 CB ASN A 40 11.072 -21.237 -19.170 1.00 63.10 C ATOM 554 CG ASN A 40 11.083 -20.669 -20.575 1.00 1.14 C ATOM 555 OD1 ASN A 40 10.033 -20.362 -21.142 1.00 71.25 O ATOM 556 ND2 ASN A 40 12.274 -20.527 -21.146 1.00 2.43 N ATOM 0 H ASN A 40 10.563 -22.986 -20.828 1.00 11.25 H new ATOM 0 HA ASN A 40 10.152 -22.833 -18.060 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.960 -20.424 -18.453 1.00 63.10 H new ATOM 0 HB3 ASN A 40 12.031 -21.712 -18.966 1.00 63.10 H new ATOM 0 HD21 ASN A 40 12.345 -20.151 -22.091 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.118 -20.794 -20.639 1.00 2.43 H new ATOM 563 N CYS A 41 8.462 -20.871 -17.636 1.00 51.42 N ATOM 564 CA CYS A 41 7.238 -20.137 -17.337 1.00 20.30 C ATOM 565 C CYS A 41 7.543 -18.676 -17.024 1.00 31.30 C ATOM 566 O CYS A 41 8.535 -18.365 -16.365 1.00 40.32 O ATOM 567 CB CYS A 41 6.509 -20.782 -16.157 1.00 0.44 C ATOM 568 SG CYS A 41 6.325 -22.589 -16.292 1.00 55.12 S ATOM 0 H CYS A 41 9.168 -20.829 -16.901 1.00 51.42 H new ATOM 0 HA CYS A 41 6.596 -20.175 -18.217 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.050 -20.551 -15.239 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.520 -20.333 -16.066 1.00 0.44 H new ATOM 573 N MET A 42 6.682 -17.782 -17.501 1.00 53.30 N ATOM 574 CA MET A 42 6.858 -16.353 -17.270 1.00 21.52 C ATOM 575 C MET A 42 5.594 -15.738 -16.680 1.00 20.43 C ATOM 576 O MET A 42 4.544 -16.379 -16.629 1.00 34.13 O ATOM 577 CB MET A 42 7.221 -15.646 -18.577 1.00 53.43 C ATOM 578 CG MET A 42 8.682 -15.802 -18.968 1.00 41.14 C ATOM 579 SD MET A 42 8.929 -15.790 -20.753 1.00 53.01 S ATOM 580 CE MET A 42 8.702 -17.525 -21.138 1.00 72.33 C ATOM 0 H MET A 42 5.856 -18.022 -18.049 1.00 53.30 H new ATOM 0 HA MET A 42 7.671 -16.223 -16.556 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.595 -16.038 -19.379 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.990 -14.585 -18.483 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.262 -14.995 -18.520 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.066 -16.736 -18.558 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.431 -17.830 -21.889 1.00 72.33 H new ATOM 0 HE2 MET A 42 8.841 -18.119 -20.235 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.695 -17.683 -21.525 1.00 72.33 H new ATOM 590 N CYS A 43 5.701 -14.491 -16.232 1.00 74.21 N ATOM 591 CA CYS A 43 4.567 -13.789 -15.644 1.00 60.30 C ATOM 592 C CYS A 43 3.543 -13.418 -16.712 1.00 73.54 C ATOM 593 O CYS A 43 3.899 -13.110 -17.849 1.00 71.21 O ATOM 594 CB CYS A 43 5.042 -12.529 -14.917 1.00 43.12 C ATOM 595 SG CYS A 43 5.965 -12.859 -13.382 1.00 54.10 S ATOM 0 H CYS A 43 6.563 -13.946 -16.265 1.00 74.21 H new ATOM 0 HA CYS A 43 4.091 -14.457 -14.926 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.674 -11.950 -15.591 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.176 -11.910 -14.682 1.00 43.12 H new ATOM 600 N GLY A 44 2.267 -13.449 -16.338 1.00 14.33 N ATOM 601 CA GLY A 44 1.211 -13.115 -17.275 1.00 44.32 C ATOM 602 C GLY A 44 -0.049 -12.637 -16.582 1.00 23.01 C ATOM 603 O GLY A 44 -0.219 -12.802 -15.374 1.00 4.13 O ATOM 0 H GLY A 44 1.946 -13.700 -15.403 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.564 -12.340 -17.955 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.978 -13.990 -17.882 1.00 44.32 H new ATOM 607 N PRO A 45 -0.960 -12.027 -17.355 1.00 71.13 N ATOM 608 CA PRO A 45 -2.227 -11.511 -16.829 1.00 61.02 C ATOM 609 C PRO A 45 -3.181 -12.626 -16.415 1.00 2.25 C ATOM 610 O PRO A 45 -3.296 -13.644 -17.097 1.00 13.31 O ATOM 611 CB PRO A 45 -2.805 -10.722 -18.006 1.00 31.32 C ATOM 612 CG PRO A 45 -2.198 -11.346 -19.215 1.00 74.25 C ATOM 613 CD PRO A 45 -0.824 -11.796 -18.803 1.00 54.25 C ATOM 0 HA PRO A 45 -2.081 -10.914 -15.929 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.893 -10.788 -18.030 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.551 -9.664 -17.936 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.797 -12.188 -19.562 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.145 -10.633 -20.037 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.524 -12.703 -19.328 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.071 -11.038 -19.020 1.00 54.25 H new ATOM 621 N LYS A 46 -3.864 -12.428 -15.293 1.00 25.15 N ATOM 622 CA LYS A 46 -4.811 -13.416 -14.788 1.00 20.42 C ATOM 623 C LYS A 46 -6.160 -13.284 -15.488 1.00 33.01 C ATOM 624 O LYS A 46 -6.568 -12.187 -15.867 1.00 11.24 O ATOM 625 CB LYS A 46 -4.990 -13.255 -13.277 1.00 1.45 C ATOM 626 CG LYS A 46 -5.796 -12.027 -12.888 1.00 72.24 C ATOM 627 CD LYS A 46 -5.934 -11.906 -11.380 1.00 12.44 C ATOM 628 CE LYS A 46 -7.021 -12.826 -10.845 1.00 44.42 C ATOM 629 NZ LYS A 46 -8.365 -12.187 -10.897 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.780 -11.592 -14.715 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.409 -14.408 -14.996 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.483 -14.143 -12.881 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.008 -13.199 -12.807 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.313 -11.133 -13.283 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.786 -12.081 -13.342 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -4.983 -12.150 -10.906 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -6.167 -10.874 -11.116 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.035 -13.748 -11.426 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.790 -13.101 -9.816 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -9.078 -12.846 -10.524 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -8.360 -11.321 -10.322 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -8.598 -11.947 -11.882 1.00 24.24 H new ATOM 643 N ALA A 47 -6.846 -14.409 -15.655 1.00 22.23 N ATOM 644 CA ALA A 47 -8.151 -14.418 -16.305 1.00 31.14 C ATOM 645 C ALA A 47 -9.277 -14.411 -15.278 1.00 12.32 C ATOM 646 O ALA A 47 -10.195 -15.231 -15.341 1.00 44.13 O ATOM 647 CB ALA A 47 -8.276 -15.629 -17.219 1.00 35.23 C ATOM 0 H ALA A 47 -6.520 -15.326 -15.349 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.237 -13.512 -16.905 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.255 -15.624 -17.698 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.498 -15.591 -17.982 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.164 -16.541 -16.632 1.00 35.23 H new TER 653 ALA A 47