USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=8 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 15 ASN : amide:sc= -1.66 K(o=-2.9,f=-0.66) USER MOD Set 1.2: A 17 ASN : amide:sc= -1.24 X(o=-2.9,f=-2.7!) USER MOD Single : A 1 SER N :NH3+ -107:sc= 0.0701 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.121 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -153:sc= -0.21 (180deg=-2.04) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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= -0.129 X(o=-0.13,f=-0.0087) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.013) 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= -0.466 X(o=-0.47,f=-0.46) 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 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 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 1.971 -2.428 0.039 1.00 22.32 N ATOM 2 CA SER A 1 2.090 -3.117 -1.241 1.00 21.11 C ATOM 3 C SER A 1 3.555 -3.284 -1.634 1.00 33.33 C ATOM 4 O SER A 1 4.426 -2.558 -1.156 1.00 31.44 O ATOM 5 CB SER A 1 1.343 -2.346 -2.332 1.00 44.22 C ATOM 6 OG SER A 1 1.820 -2.693 -3.620 1.00 53.13 O ATOM 0 H1 SER A 1 1.683 -3.106 0.773 1.00 22.32 H new ATOM 0 H2 SER A 1 2.888 -2.010 0.295 1.00 22.32 H new ATOM 0 H3 SER A 1 1.257 -1.676 -0.037 1.00 22.32 H new ATOM 0 HA SER A 1 1.644 -4.106 -1.135 1.00 21.11 H new ATOM 0 HB2 SER A 1 0.276 -2.559 -2.266 1.00 44.22 H new ATOM 0 HB3 SER A 1 1.464 -1.275 -2.172 1.00 44.22 H new ATOM 0 HG SER A 1 1.325 -2.188 -4.299 1.00 53.13 H new ATOM 12 N LYS A 2 3.820 -4.247 -2.511 1.00 51.12 N ATOM 13 CA LYS A 2 5.177 -4.512 -2.971 1.00 65.42 C ATOM 14 C LYS A 2 5.308 -4.239 -4.466 1.00 22.52 C ATOM 15 O LYS A 2 4.347 -4.391 -5.219 1.00 2.32 O ATOM 16 CB LYS A 2 5.567 -5.961 -2.669 1.00 70.52 C ATOM 17 CG LYS A 2 7.061 -6.162 -2.478 1.00 1.05 C ATOM 18 CD LYS A 2 7.367 -7.522 -1.871 1.00 44.51 C ATOM 19 CE LYS A 2 8.700 -7.518 -1.141 1.00 61.14 C ATOM 20 NZ LYS A 2 8.769 -8.589 -0.108 1.00 52.45 N1+ ATOM 0 H LYS A 2 3.111 -4.857 -2.917 1.00 51.12 H new ATOM 0 HA LYS A 2 5.852 -3.843 -2.437 1.00 65.42 H new ATOM 0 HB2 LYS A 2 5.047 -6.288 -1.769 1.00 70.52 H new ATOM 0 HB3 LYS A 2 5.225 -6.598 -3.484 1.00 70.52 H new ATOM 0 HG2 LYS A 2 7.567 -6.069 -3.439 1.00 1.05 H new ATOM 0 HG3 LYS A 2 7.455 -5.377 -1.832 1.00 1.05 H new ATOM 0 HD2 LYS A 2 6.572 -7.800 -1.179 1.00 44.51 H new ATOM 0 HD3 LYS A 2 7.383 -8.277 -2.657 1.00 44.51 H new ATOM 0 HE2 LYS A 2 9.508 -7.654 -1.860 1.00 61.14 H new ATOM 0 HE3 LYS A 2 8.853 -6.547 -0.669 1.00 61.14 H new ATOM 0 HZ1 LYS A 2 9.693 -8.553 0.368 1.00 52.45 H new ATOM 0 HZ2 LYS A 2 8.013 -8.445 0.592 1.00 52.45 H new ATOM 0 HZ3 LYS A 2 8.649 -9.517 -0.562 1.00 52.45 H new ATOM 34 N GLU A 3 6.503 -3.838 -4.888 1.00 43.42 N ATOM 35 CA GLU A 3 6.757 -3.546 -6.294 1.00 42.31 C ATOM 36 C GLU A 3 6.930 -4.833 -7.094 1.00 32.55 C ATOM 37 O GLU A 3 8.033 -5.372 -7.195 1.00 3.34 O ATOM 38 CB GLU A 3 8.005 -2.672 -6.438 1.00 44.03 C ATOM 39 CG GLU A 3 7.720 -1.182 -6.333 1.00 44.43 C ATOM 40 CD GLU A 3 7.728 -0.686 -4.900 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.623 -1.102 -4.134 1.00 34.25 O1- ATOM 42 OE2 GLU A 3 6.840 0.116 -4.545 1.00 60.41 O ATOM 0 H GLU A 3 7.310 -3.708 -4.277 1.00 43.42 H new ATOM 0 HA GLU A 3 5.896 -3.006 -6.688 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.725 -2.951 -5.668 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.473 -2.877 -7.401 1.00 44.03 H new ATOM 0 HG2 GLU A 3 8.465 -0.632 -6.908 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.750 -0.969 -6.782 1.00 44.43 H new ATOM 49 N CYS A 4 5.832 -5.321 -7.662 1.00 44.43 N ATOM 50 CA CYS A 4 5.860 -6.546 -8.453 1.00 43.44 C ATOM 51 C CYS A 4 6.343 -6.265 -9.873 1.00 13.12 C ATOM 52 O CYS A 4 6.770 -5.154 -10.186 1.00 11.42 O ATOM 53 CB CYS A 4 4.469 -7.183 -8.492 1.00 71.32 C ATOM 54 SG CYS A 4 3.199 -6.148 -9.289 1.00 14.43 S ATOM 0 H CYS A 4 4.912 -4.887 -7.589 1.00 44.43 H new ATOM 0 HA CYS A 4 6.557 -7.239 -7.982 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.531 -8.134 -9.021 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.154 -7.405 -7.472 1.00 71.32 H new ATOM 59 N MET A 5 6.272 -7.281 -10.727 1.00 53.43 N ATOM 60 CA MET A 5 6.702 -7.143 -12.115 1.00 64.25 C ATOM 61 C MET A 5 5.549 -7.430 -13.071 1.00 74.04 C ATOM 62 O MET A 5 4.532 -8.005 -12.680 1.00 44.04 O ATOM 63 CB MET A 5 7.869 -8.088 -12.406 1.00 61.24 C ATOM 64 CG MET A 5 8.988 -8.005 -11.380 1.00 34.21 C ATOM 65 SD MET A 5 10.342 -9.140 -11.738 1.00 40.45 S ATOM 66 CE MET A 5 9.545 -10.719 -11.457 1.00 11.32 C ATOM 0 H MET A 5 5.922 -8.207 -10.484 1.00 53.43 H new ATOM 0 HA MET A 5 7.030 -6.115 -12.268 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.496 -9.112 -12.443 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.273 -7.860 -13.392 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.372 -6.985 -11.348 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.586 -8.225 -10.391 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.292 -11.457 -11.165 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.806 -10.617 -10.662 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.051 -11.045 -12.372 1.00 11.32 H new ATOM 76 N THR A 6 5.713 -7.025 -14.327 1.00 41.24 N ATOM 77 CA THR A 6 4.686 -7.237 -15.339 1.00 50.54 C ATOM 78 C THR A 6 4.947 -8.515 -16.128 1.00 3.51 C ATOM 79 O THR A 6 5.943 -9.202 -15.902 1.00 45.04 O ATOM 80 CB THR A 6 4.607 -6.050 -16.317 1.00 32.04 C ATOM 81 OG1 THR A 6 5.914 -5.737 -16.812 1.00 72.12 O ATOM 82 CG2 THR A 6 4.009 -4.828 -15.638 1.00 74.52 C ATOM 0 H THR A 6 6.548 -6.548 -14.667 1.00 41.24 H new ATOM 0 HA THR A 6 3.736 -7.327 -14.811 1.00 50.54 H new ATOM 0 HB THR A 6 3.962 -6.334 -17.149 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.856 -4.982 -17.435 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.963 -4.003 -16.349 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.003 -5.062 -15.288 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.631 -4.542 -14.790 1.00 74.52 H new ATOM 90 N ASP A 7 4.046 -8.828 -17.053 1.00 50.52 N ATOM 91 CA ASP A 7 4.180 -10.023 -17.876 1.00 45.45 C ATOM 92 C ASP A 7 5.368 -9.898 -18.826 1.00 74.12 C ATOM 93 O ASP A 7 5.738 -8.797 -19.232 1.00 42.33 O ATOM 94 CB ASP A 7 2.898 -10.267 -18.674 1.00 52.12 C ATOM 95 CG ASP A 7 2.686 -9.230 -19.759 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.349 -9.330 -20.812 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.856 -8.318 -19.556 1.00 31.12 O ATOM 0 H ASP A 7 3.215 -8.270 -17.251 1.00 50.52 H new ATOM 0 HA ASP A 7 4.353 -10.871 -17.214 1.00 45.45 H new ATOM 0 HB2 ASP A 7 2.938 -11.258 -19.126 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.044 -10.259 -17.996 1.00 52.12 H new ATOM 102 N GLY A 8 5.962 -11.035 -19.176 1.00 25.13 N ATOM 103 CA GLY A 8 7.102 -11.030 -20.075 1.00 32.31 C ATOM 104 C GLY A 8 8.410 -11.285 -19.352 1.00 51.44 C ATOM 105 O GLY A 8 9.408 -11.655 -19.971 1.00 71.21 O ATOM 0 H GLY A 8 5.674 -11.959 -18.853 1.00 25.13 H new ATOM 0 HA2 GLY A 8 6.960 -11.791 -20.842 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.154 -10.069 -20.586 1.00 32.31 H new ATOM 109 N THR A 9 8.407 -11.085 -18.038 1.00 2.55 N ATOM 110 CA THR A 9 9.603 -11.292 -17.231 1.00 54.50 C ATOM 111 C THR A 9 9.609 -12.680 -16.602 1.00 5.11 C ATOM 112 O THR A 9 8.670 -13.058 -15.900 1.00 64.31 O ATOM 113 CB THR A 9 9.719 -10.235 -16.116 1.00 71.32 C ATOM 114 OG1 THR A 9 9.792 -8.924 -16.689 1.00 70.11 O ATOM 115 CG2 THR A 9 10.948 -10.488 -15.256 1.00 54.00 C ATOM 0 H THR A 9 7.589 -10.780 -17.510 1.00 2.55 H new ATOM 0 HA THR A 9 10.457 -11.197 -17.902 1.00 54.50 H new ATOM 0 HB THR A 9 8.833 -10.306 -15.485 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.864 -8.258 -15.974 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.009 -9.729 -14.476 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.875 -11.474 -14.798 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.842 -10.442 -15.877 1.00 54.00 H new ATOM 123 N VAL A 10 10.671 -13.437 -16.857 1.00 35.44 N ATOM 124 CA VAL A 10 10.799 -14.783 -16.314 1.00 45.31 C ATOM 125 C VAL A 10 10.584 -14.790 -14.804 1.00 44.22 C ATOM 126 O VAL A 10 10.956 -13.844 -14.109 1.00 62.21 O ATOM 127 CB VAL A 10 12.181 -15.386 -16.626 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.254 -16.830 -16.153 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.480 -15.289 -18.115 1.00 51.34 C ATOM 0 H VAL A 10 11.456 -13.140 -17.437 1.00 35.44 H new ATOM 0 HA VAL A 10 10.030 -15.390 -16.791 1.00 45.31 H new ATOM 0 HB VAL A 10 12.937 -14.814 -16.088 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.238 -17.239 -16.382 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.087 -16.869 -15.077 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.490 -17.418 -16.661 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.460 -15.720 -18.318 1.00 51.34 H new ATOM 0 HG22 VAL A 10 11.721 -15.835 -18.675 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.473 -14.243 -18.420 1.00 51.34 H new ATOM 139 N CYS A 11 9.981 -15.863 -14.302 1.00 12.15 N ATOM 140 CA CYS A 11 9.717 -15.994 -12.875 1.00 30.32 C ATOM 141 C CYS A 11 9.840 -17.449 -12.430 1.00 10.33 C ATOM 142 O CYS A 11 9.789 -18.365 -13.250 1.00 15.02 O ATOM 143 CB CYS A 11 8.320 -15.465 -12.544 1.00 15.03 C ATOM 144 SG CYS A 11 6.965 -16.405 -13.318 1.00 63.14 S ATOM 0 H CYS A 11 9.666 -16.654 -14.863 1.00 12.15 H new ATOM 0 HA CYS A 11 10.459 -15.404 -12.338 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.185 -15.478 -11.462 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.253 -14.424 -12.861 1.00 15.03 H new ATOM 149 N TYR A 12 10.001 -17.652 -11.127 1.00 44.13 N ATOM 150 CA TYR A 12 10.134 -18.994 -10.573 1.00 0.11 C ATOM 151 C TYR A 12 9.325 -19.134 -9.287 1.00 74.21 C ATOM 152 O TYR A 12 9.448 -18.320 -8.372 1.00 1.51 O ATOM 153 CB TYR A 12 11.605 -19.313 -10.301 1.00 24.32 C ATOM 154 CG TYR A 12 12.310 -19.963 -11.470 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.205 -21.330 -11.696 1.00 65.24 C ATOM 156 CD2 TYR A 12 13.082 -19.211 -12.347 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.847 -21.929 -12.762 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.726 -19.801 -13.417 1.00 2.34 C ATOM 159 CZ TYR A 12 13.606 -21.161 -13.621 1.00 4.11 C ATOM 160 OH TYR A 12 14.248 -21.752 -14.683 1.00 13.10 O ATOM 0 H TYR A 12 10.043 -16.904 -10.435 1.00 44.13 H new ATOM 0 HA TYR A 12 9.745 -19.702 -11.305 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.126 -18.392 -10.040 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.671 -19.972 -9.436 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.611 -21.934 -11.026 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.180 -18.147 -12.189 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.755 -22.993 -12.922 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.320 -19.201 -14.091 1.00 2.34 H new ATOM 0 HH TYR A 12 14.738 -21.071 -15.189 1.00 13.10 H new ATOM 170 N ILE A 13 8.499 -20.174 -9.227 1.00 52.31 N ATOM 171 CA ILE A 13 7.672 -20.423 -8.053 1.00 74.23 C ATOM 172 C ILE A 13 8.530 -20.730 -6.830 1.00 32.24 C ATOM 173 O ILE A 13 8.072 -20.615 -5.693 1.00 73.10 O ATOM 174 CB ILE A 13 6.698 -21.593 -8.289 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.948 -21.402 -9.609 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.720 -21.710 -7.130 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.177 -20.103 -9.683 1.00 42.45 C ATOM 0 H ILE A 13 8.385 -20.856 -9.977 1.00 52.31 H new ATOM 0 HA ILE A 13 7.099 -19.514 -7.872 1.00 74.23 H new ATOM 0 HB ILE A 13 7.272 -22.518 -8.349 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.662 -21.439 -10.432 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.257 -22.234 -9.749 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.038 -22.541 -7.312 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.270 -21.887 -6.206 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.149 -20.786 -7.041 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.670 -20.035 -10.646 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.439 -20.072 -8.882 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.865 -19.265 -9.575 1.00 42.45 H new ATOM 189 N HIS A 14 9.778 -21.119 -7.072 1.00 72.23 N ATOM 190 CA HIS A 14 10.701 -21.441 -5.990 1.00 63.03 C ATOM 191 C HIS A 14 11.823 -20.410 -5.910 1.00 52.10 C ATOM 192 O HIS A 14 12.954 -20.735 -5.553 1.00 74.11 O ATOM 193 CB HIS A 14 11.291 -22.837 -6.191 1.00 43.14 C ATOM 194 CG HIS A 14 11.663 -23.520 -4.911 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.827 -24.243 -4.756 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.020 -23.585 -3.722 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.883 -24.725 -3.527 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.797 -24.340 -2.880 1.00 60.40 N ATOM 0 H HIS A 14 10.173 -21.219 -8.007 1.00 72.23 H new ATOM 0 HA HIS A 14 10.144 -21.422 -5.053 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.569 -23.454 -6.726 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.176 -22.761 -6.823 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.072 -23.128 -3.481 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.680 -25.330 -3.121 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.573 -24.567 -1.911 1.00 60.40 H new ATOM 206 N ASN A 15 11.500 -19.164 -6.244 1.00 40.24 N ATOM 207 CA ASN A 15 12.482 -18.086 -6.211 1.00 62.35 C ATOM 208 C ASN A 15 11.951 -16.891 -5.423 1.00 0.52 C ATOM 209 O ASN A 15 12.457 -15.775 -5.550 1.00 14.32 O ATOM 210 CB ASN A 15 12.844 -17.653 -7.633 1.00 12.34 C ATOM 211 CG ASN A 15 14.114 -16.826 -7.681 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.219 -17.359 -7.576 1.00 12.12 O ATOM 213 ND2 ASN A 15 13.961 -15.516 -7.837 1.00 4.23 N ATOM 0 H ASN A 15 10.567 -18.877 -6.540 1.00 40.24 H new ATOM 0 HA ASN A 15 13.377 -18.459 -5.713 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.966 -18.537 -8.259 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.021 -17.075 -8.054 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.779 -14.908 -7.874 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.025 -15.118 -7.920 1.00 4.23 H new ATOM 220 N HIS A 16 10.927 -17.133 -4.611 1.00 21.53 N ATOM 221 CA HIS A 16 10.328 -16.078 -3.802 1.00 5.04 C ATOM 222 C HIS A 16 9.964 -14.873 -4.664 1.00 15.21 C ATOM 223 O HIS A 16 9.974 -13.736 -4.195 1.00 64.14 O ATOM 224 CB HIS A 16 11.286 -15.652 -2.689 1.00 42.54 C ATOM 225 CG HIS A 16 11.318 -16.601 -1.531 1.00 41.41 C ATOM 226 ND1 HIS A 16 11.084 -16.209 -0.230 1.00 35.22 N ATOM 227 CD2 HIS A 16 11.556 -17.932 -1.483 1.00 2.23 C ATOM 228 CE1 HIS A 16 11.180 -17.258 0.567 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.465 -18.316 -0.168 1.00 23.44 N ATOM 0 H HIS A 16 10.495 -18.050 -4.496 1.00 21.53 H new ATOM 0 HA HIS A 16 9.416 -16.472 -3.354 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.291 -15.560 -3.101 1.00 42.54 H new ATOM 0 HB3 HIS A 16 10.997 -14.664 -2.331 1.00 42.54 H new ATOM 0 HD2 HIS A 16 11.777 -18.573 -2.323 1.00 2.23 H new ATOM 0 HE1 HIS A 16 11.048 -17.251 1.639 1.00 40.44 H new ATOM 0 HE2 HIS A 16 11.596 -19.265 0.183 1.00 23.44 H new ATOM 237 N ASN A 17 9.642 -15.130 -5.927 1.00 3.14 N ATOM 238 CA ASN A 17 9.275 -14.067 -6.856 1.00 11.04 C ATOM 239 C ASN A 17 7.785 -13.755 -6.765 1.00 52.30 C ATOM 240 O ASN A 17 6.944 -14.645 -6.900 1.00 63.50 O ATOM 241 CB ASN A 17 9.638 -14.463 -8.288 1.00 51.01 C ATOM 242 CG ASN A 17 11.031 -14.007 -8.678 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.598 -13.106 -8.061 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.589 -14.629 -9.711 1.00 35.03 N ATOM 0 H ASN A 17 9.628 -16.066 -6.331 1.00 3.14 H new ATOM 0 HA ASN A 17 9.833 -13.172 -6.582 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.571 -15.546 -8.391 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.911 -14.032 -8.977 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.524 -14.364 -10.021 1.00 35.03 H new ATOM 0 HD22 ASN A 17 11.082 -15.371 -10.194 1.00 35.03 H new ATOM 251 N ASP A 18 7.464 -12.486 -6.536 1.00 51.43 N ATOM 252 CA ASP A 18 6.075 -12.056 -6.428 1.00 64.53 C ATOM 253 C ASP A 18 5.668 -11.226 -7.642 1.00 73.24 C ATOM 254 O ASP A 18 6.095 -10.081 -7.797 1.00 50.11 O ATOM 255 CB ASP A 18 5.867 -11.246 -5.148 1.00 73.32 C ATOM 256 CG ASP A 18 5.499 -12.117 -3.964 1.00 14.45 C ATOM 257 OD1 ASP A 18 4.411 -12.729 -3.993 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.300 -12.190 -3.009 1.00 55.02 O ATOM 0 H ASP A 18 8.147 -11.737 -6.422 1.00 51.43 H new ATOM 0 HA ASP A 18 5.447 -12.946 -6.391 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.778 -10.694 -4.919 1.00 73.32 H new ATOM 0 HB3 ASP A 18 5.080 -10.509 -5.312 1.00 73.32 H new ATOM 263 N CYS A 19 4.840 -11.811 -8.502 1.00 75.22 N ATOM 264 CA CYS A 19 4.376 -11.127 -9.703 1.00 73.43 C ATOM 265 C CYS A 19 2.877 -10.849 -9.625 1.00 20.43 C ATOM 266 O CYS A 19 2.086 -11.735 -9.303 1.00 74.30 O ATOM 267 CB CYS A 19 4.686 -11.966 -10.944 1.00 30.41 C ATOM 268 SG CYS A 19 6.245 -11.518 -11.774 1.00 52.10 S ATOM 0 H CYS A 19 4.477 -12.757 -8.389 1.00 75.22 H new ATOM 0 HA CYS A 19 4.901 -10.175 -9.776 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.728 -13.017 -10.658 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.866 -11.862 -11.654 1.00 30.41 H new ATOM 273 N CYS A 20 2.496 -9.611 -9.923 1.00 50.11 N ATOM 274 CA CYS A 20 1.094 -9.213 -9.888 1.00 31.34 C ATOM 275 C CYS A 20 0.235 -10.172 -10.708 1.00 20.44 C ATOM 276 O CYS A 20 -0.946 -10.362 -10.424 1.00 3.33 O ATOM 277 CB CYS A 20 0.933 -7.787 -10.416 1.00 2.50 C ATOM 278 SG CYS A 20 1.113 -6.497 -9.141 1.00 3.24 S ATOM 0 H CYS A 20 3.139 -8.866 -10.191 1.00 50.11 H new ATOM 0 HA CYS A 20 0.758 -9.249 -8.852 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.672 -7.615 -11.198 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.049 -7.691 -10.879 1.00 2.50 H new ATOM 283 N GLY A 21 0.840 -10.773 -11.729 1.00 4.05 N ATOM 284 CA GLY A 21 0.118 -11.703 -12.576 1.00 14.51 C ATOM 285 C GLY A 21 0.439 -13.150 -12.254 1.00 60.30 C ATOM 286 O GLY A 21 1.295 -13.430 -11.416 1.00 2.41 O ATOM 0 H GLY A 21 1.817 -10.632 -11.984 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.953 -11.538 -12.461 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.362 -11.504 -13.620 1.00 14.51 H new ATOM 290 N SER A 22 -0.249 -14.069 -12.922 1.00 34.21 N ATOM 291 CA SER A 22 -0.036 -15.494 -12.699 1.00 13.24 C ATOM 292 C SER A 22 0.920 -16.070 -13.739 1.00 33.30 C ATOM 293 O SER A 22 0.814 -15.772 -14.929 1.00 11.40 O ATOM 294 CB SER A 22 -1.369 -16.245 -12.744 1.00 62.32 C ATOM 295 OG SER A 22 -1.890 -16.437 -11.441 1.00 63.51 O ATOM 0 H SER A 22 -0.959 -13.853 -13.622 1.00 34.21 H new ATOM 0 HA SER A 22 0.410 -15.619 -11.712 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.085 -15.686 -13.347 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.230 -17.211 -13.229 1.00 62.32 H new ATOM 0 HG SER A 22 -2.742 -16.917 -11.497 1.00 63.51 H new ATOM 301 N CYS A 23 1.854 -16.897 -13.281 1.00 2.02 N ATOM 302 CA CYS A 23 2.830 -17.516 -14.170 1.00 53.42 C ATOM 303 C CYS A 23 2.165 -18.549 -15.074 1.00 53.25 C ATOM 304 O CYS A 23 1.470 -19.448 -14.601 1.00 73.54 O ATOM 305 CB CYS A 23 3.946 -18.176 -13.357 1.00 75.30 C ATOM 306 SG CYS A 23 5.182 -17.007 -12.705 1.00 34.41 S ATOM 0 H CYS A 23 1.956 -17.154 -12.299 1.00 2.02 H new ATOM 0 HA CYS A 23 3.260 -16.734 -14.797 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.501 -18.720 -12.524 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.452 -18.911 -13.984 1.00 75.30 H new ATOM 311 N LEU A 24 2.384 -18.414 -16.378 1.00 23.14 N ATOM 312 CA LEU A 24 1.805 -19.336 -17.350 1.00 53.44 C ATOM 313 C LEU A 24 2.895 -20.133 -18.059 1.00 2.44 C ATOM 314 O LEU A 24 3.723 -19.572 -18.778 1.00 53.31 O ATOM 315 CB LEU A 24 0.969 -18.569 -18.376 1.00 12.13 C ATOM 316 CG LEU A 24 -0.348 -17.985 -17.867 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.053 -17.215 -18.972 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.247 -19.088 -17.326 1.00 1.12 C ATOM 0 H LEU A 24 2.958 -17.676 -16.786 1.00 23.14 H new ATOM 0 HA LEU A 24 1.160 -20.033 -16.814 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.575 -17.755 -18.773 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.749 -19.237 -19.208 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.126 -17.293 -17.055 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.989 -16.807 -18.591 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.414 -16.401 -19.313 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.263 -17.885 -19.806 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.180 -18.654 -16.968 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.461 -19.805 -18.119 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.744 -19.596 -16.503 1.00 1.12 H new ATOM 330 N CYS A 25 2.890 -21.446 -17.853 1.00 10.23 N ATOM 331 CA CYS A 25 3.876 -22.322 -18.474 1.00 73.45 C ATOM 332 C CYS A 25 3.426 -22.747 -19.867 1.00 14.21 C ATOM 333 O CYS A 25 2.304 -23.220 -20.052 1.00 1.11 O ATOM 334 CB CYS A 25 4.110 -23.558 -17.602 1.00 10.14 C ATOM 335 SG CYS A 25 4.454 -23.181 -15.853 1.00 23.30 S ATOM 0 H CYS A 25 2.213 -21.927 -17.260 1.00 10.23 H new ATOM 0 HA CYS A 25 4.810 -21.768 -18.567 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.231 -24.200 -17.658 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.946 -24.125 -18.011 1.00 10.14 H new ATOM 340 N SER A 26 4.309 -22.575 -20.846 1.00 61.13 N ATOM 341 CA SER A 26 4.001 -22.938 -22.225 1.00 53.35 C ATOM 342 C SER A 26 4.117 -24.445 -22.430 1.00 42.00 C ATOM 343 O SER A 26 5.206 -25.012 -22.343 1.00 34.25 O ATOM 344 CB SER A 26 4.939 -22.207 -23.188 1.00 42.23 C ATOM 345 OG SER A 26 4.305 -21.965 -24.432 1.00 32.23 O ATOM 0 H SER A 26 5.242 -22.187 -20.710 1.00 61.13 H new ATOM 0 HA SER A 26 2.973 -22.639 -22.432 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.254 -21.261 -22.747 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.839 -22.801 -23.345 1.00 42.23 H new ATOM 0 HG SER A 26 4.924 -21.495 -25.029 1.00 32.23 H new ATOM 351 N ASN A 27 2.987 -25.088 -22.701 1.00 31.55 N ATOM 352 CA ASN A 27 2.960 -26.530 -22.918 1.00 65.22 C ATOM 353 C ASN A 27 3.018 -26.858 -24.407 1.00 62.51 C ATOM 354 O ASN A 27 2.519 -27.893 -24.846 1.00 34.41 O ATOM 355 CB ASN A 27 1.698 -27.137 -22.299 1.00 75.12 C ATOM 356 CG ASN A 27 1.744 -28.653 -22.264 1.00 35.42 C ATOM 357 OD1 ASN A 27 2.606 -29.244 -21.614 1.00 52.13 O ATOM 358 ND2 ASN A 27 0.812 -29.288 -22.966 1.00 23.40 N ATOM 0 H ASN A 27 2.077 -24.633 -22.776 1.00 31.55 H new ATOM 0 HA ASN A 27 3.837 -26.961 -22.435 1.00 65.22 H new ATOM 0 HB2 ASN A 27 1.574 -26.756 -21.285 1.00 75.12 H new ATOM 0 HB3 ASN A 27 0.826 -26.816 -22.869 1.00 75.12 H new ATOM 0 HD21 ASN A 27 0.791 -30.308 -22.981 1.00 23.40 H new ATOM 0 HD22 ASN A 27 0.117 -28.756 -23.490 1.00 23.40 H new ATOM 365 N GLY A 28 3.633 -25.967 -25.180 1.00 2.33 N ATOM 366 CA GLY A 28 3.746 -26.180 -26.611 1.00 41.52 C ATOM 367 C GLY A 28 4.342 -27.532 -26.951 1.00 61.33 C ATOM 368 O GLY A 28 4.781 -28.278 -26.076 1.00 15.32 O ATOM 0 H GLY A 28 4.054 -25.102 -24.841 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.759 -26.096 -27.067 1.00 41.52 H new ATOM 0 HA3 GLY A 28 4.365 -25.394 -27.044 1.00 41.52 H new ATOM 372 N PRO A 29 4.362 -27.864 -28.251 1.00 41.02 N ATOM 373 CA PRO A 29 4.905 -29.136 -28.734 1.00 51.22 C ATOM 374 C PRO A 29 6.421 -29.211 -28.591 1.00 63.10 C ATOM 375 O PRO A 29 7.137 -28.291 -28.987 1.00 3.53 O ATOM 376 CB PRO A 29 4.506 -29.154 -30.212 1.00 54.41 C ATOM 377 CG PRO A 29 4.359 -27.719 -30.582 1.00 21.41 C ATOM 378 CD PRO A 29 3.856 -27.022 -29.349 1.00 14.13 C ATOM 0 HA PRO A 29 4.524 -29.984 -28.165 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.266 -29.644 -30.821 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.575 -29.699 -30.364 1.00 54.41 H new ATOM 0 HG2 PRO A 29 5.312 -27.300 -30.906 1.00 21.41 H new ATOM 0 HG3 PRO A 29 3.660 -27.599 -31.410 1.00 21.41 H new ATOM 0 HD2 PRO A 29 4.235 -26.002 -29.281 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.768 -26.959 -29.339 1.00 14.13 H new ATOM 386 N ILE A 30 6.904 -30.312 -28.024 1.00 1.03 N ATOM 387 CA ILE A 30 8.336 -30.506 -27.831 1.00 72.23 C ATOM 388 C ILE A 30 8.813 -31.789 -28.503 1.00 24.03 C ATOM 389 O ILE A 30 8.364 -32.883 -28.164 1.00 12.53 O ATOM 390 CB ILE A 30 8.701 -30.557 -26.335 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.847 -31.605 -25.617 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.517 -29.189 -25.698 1.00 74.31 C ATOM 393 CD1 ILE A 30 8.658 -32.714 -24.983 1.00 21.22 C ATOM 0 H ILE A 30 6.325 -31.083 -27.691 1.00 1.03 H new ATOM 0 HA ILE A 30 8.834 -29.652 -28.289 1.00 72.23 H new ATOM 0 HB ILE A 30 9.749 -30.841 -26.240 1.00 62.41 H new ATOM 0 HG12 ILE A 30 7.254 -31.113 -24.846 1.00 43.43 H new ATOM 0 HG13 ILE A 30 7.146 -32.040 -26.329 1.00 43.43 H new ATOM 0 HG21 ILE A 30 8.779 -29.242 -24.641 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.163 -28.466 -26.196 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.477 -28.877 -25.799 1.00 74.31 H new ATOM 0 HD11 ILE A 30 7.988 -33.420 -24.492 1.00 21.22 H new ATOM 0 HD12 ILE A 30 9.230 -33.232 -25.753 1.00 21.22 H new ATOM 0 HD13 ILE A 30 9.341 -32.290 -24.247 1.00 21.22 H new ATOM 405 N ALA A 31 9.725 -31.645 -29.459 1.00 23.24 N ATOM 406 CA ALA A 31 10.266 -32.793 -30.177 1.00 22.04 C ATOM 407 C ALA A 31 11.652 -33.161 -29.658 1.00 72.14 C ATOM 408 O ALA A 31 12.045 -34.328 -29.687 1.00 23.52 O ATOM 409 CB ALA A 31 10.318 -32.504 -31.670 1.00 20.13 C ATOM 0 H ALA A 31 10.105 -30.745 -29.754 1.00 23.24 H new ATOM 0 HA ALA A 31 9.605 -33.643 -30.006 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.724 -33.369 -32.194 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.312 -32.297 -32.036 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.955 -31.638 -31.851 1.00 20.13 H new ATOM 415 N ARG A 32 12.388 -32.160 -29.187 1.00 62.12 N ATOM 416 CA ARG A 32 13.731 -32.380 -28.664 1.00 71.31 C ATOM 417 C ARG A 32 14.101 -31.305 -27.646 1.00 42.31 C ATOM 418 O ARG A 32 14.900 -30.409 -27.914 1.00 65.23 O ATOM 419 CB ARG A 32 14.750 -32.387 -29.805 1.00 15.41 C ATOM 420 CG ARG A 32 14.683 -33.633 -30.674 1.00 13.51 C ATOM 421 CD ARG A 32 15.968 -33.831 -31.462 1.00 70.12 C ATOM 422 NE ARG A 32 16.311 -32.655 -32.256 1.00 12.22 N ATOM 423 CZ ARG A 32 15.753 -32.369 -33.426 1.00 14.15 C ATOM 424 NH1 ARG A 32 14.827 -33.171 -33.937 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 16.118 -31.279 -34.089 1.00 14.44 N ATOM 0 H ARG A 32 12.077 -31.189 -29.157 1.00 62.12 H new ATOM 0 HA ARG A 32 13.745 -33.349 -28.166 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.589 -31.509 -30.430 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.753 -32.300 -29.386 1.00 15.41 H new ATOM 0 HG2 ARG A 32 14.501 -34.506 -30.047 1.00 13.51 H new ATOM 0 HG3 ARG A 32 13.841 -33.553 -31.362 1.00 13.51 H new ATOM 0 HD2 ARG A 32 16.784 -34.054 -30.774 1.00 70.12 H new ATOM 0 HD3 ARG A 32 15.860 -34.693 -32.120 1.00 70.12 H new ATOM 0 HE ARG A 32 17.019 -32.018 -31.891 1.00 12.22 H new ATOM 0 HH11 ARG A 32 14.543 -34.009 -33.430 1.00 73.00 H new ATOM 0 HH12 ARG A 32 14.400 -32.949 -34.836 1.00 73.00 H new ATOM 0 HH21 ARG A 32 16.828 -30.659 -33.700 1.00 14.44 H new ATOM 0 HH22 ARG A 32 15.688 -31.061 -34.988 1.00 14.44 H new ATOM 439 N PRO A 33 13.504 -31.395 -26.448 1.00 32.23 N ATOM 440 CA PRO A 33 13.754 -30.440 -25.365 1.00 2.14 C ATOM 441 C PRO A 33 15.157 -30.576 -24.784 1.00 14.55 C ATOM 442 O PRO A 33 15.624 -29.703 -24.053 1.00 74.31 O ATOM 443 CB PRO A 33 12.703 -30.812 -24.314 1.00 35.14 C ATOM 444 CG PRO A 33 12.400 -32.246 -24.573 1.00 24.00 C ATOM 445 CD PRO A 33 12.539 -32.439 -26.058 1.00 4.22 C ATOM 0 HA PRO A 33 13.687 -29.408 -25.709 1.00 2.14 H new ATOM 0 HB2 PRO A 33 13.084 -30.664 -23.304 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.810 -30.195 -24.411 1.00 35.14 H new ATOM 0 HG2 PRO A 33 13.088 -32.894 -24.030 1.00 24.00 H new ATOM 0 HG3 PRO A 33 11.393 -32.498 -24.240 1.00 24.00 H new ATOM 0 HD2 PRO A 33 12.905 -33.436 -26.301 1.00 4.22 H new ATOM 0 HD3 PRO A 33 11.585 -32.316 -26.570 1.00 4.22 H new ATOM 453 N TRP A 34 15.826 -31.674 -25.117 1.00 33.05 N ATOM 454 CA TRP A 34 17.178 -31.924 -24.628 1.00 31.33 C ATOM 455 C TRP A 34 18.166 -30.933 -25.236 1.00 21.13 C ATOM 456 O TRP A 34 19.210 -30.648 -24.649 1.00 23.32 O ATOM 457 CB TRP A 34 17.605 -33.355 -24.956 1.00 2.20 C ATOM 458 CG TRP A 34 17.019 -34.376 -24.029 1.00 14.43 C ATOM 459 CD1 TRP A 34 15.696 -34.661 -23.852 1.00 52.20 C ATOM 460 CD2 TRP A 34 17.739 -35.247 -23.148 1.00 55.22 C ATOM 461 NE1 TRP A 34 15.548 -35.656 -22.916 1.00 22.22 N ATOM 462 CE2 TRP A 34 16.787 -36.033 -22.470 1.00 1.31 C ATOM 463 CE3 TRP A 34 19.095 -35.441 -22.869 1.00 20.21 C ATOM 464 CZ2 TRP A 34 17.149 -36.994 -21.530 1.00 51.34 C ATOM 465 CZ3 TRP A 34 19.453 -36.395 -21.936 1.00 41.34 C ATOM 466 CH2 TRP A 34 18.483 -37.163 -21.276 1.00 64.00 C ATOM 0 H TRP A 34 15.455 -32.405 -25.723 1.00 33.05 H new ATOM 0 HA TRP A 34 17.178 -31.793 -23.546 1.00 31.33 H new ATOM 0 HB2 TRP A 34 17.308 -33.590 -25.978 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.692 -33.420 -24.917 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.884 -34.175 -24.372 1.00 52.20 H new ATOM 0 HE1 TRP A 34 14.660 -36.050 -22.604 1.00 22.22 H new ATOM 0 HE3 TRP A 34 19.849 -34.856 -23.374 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 16.403 -37.585 -21.019 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 20.498 -36.552 -21.711 1.00 41.34 H new ATOM 0 HH2 TRP A 34 18.795 -37.902 -20.553 1.00 64.00 H new ATOM 477 N GLU A 35 17.830 -30.413 -26.412 1.00 40.34 N ATOM 478 CA GLU A 35 18.690 -29.455 -27.096 1.00 41.11 C ATOM 479 C GLU A 35 18.173 -28.032 -26.914 1.00 42.14 C ATOM 480 O GLU A 35 18.952 -27.087 -26.801 1.00 14.04 O ATOM 481 CB GLU A 35 18.779 -29.791 -28.586 1.00 52.12 C ATOM 482 CG GLU A 35 19.790 -30.880 -28.906 1.00 23.45 C ATOM 483 CD GLU A 35 19.839 -31.215 -30.384 1.00 60.13 C ATOM 484 OE1 GLU A 35 20.532 -30.495 -31.132 1.00 12.51 O ATOM 485 OE2 GLU A 35 19.183 -32.196 -30.792 1.00 13.23 O1- ATOM 0 H GLU A 35 16.969 -30.639 -26.910 1.00 40.34 H new ATOM 0 HA GLU A 35 19.685 -29.519 -26.656 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.796 -30.105 -28.938 1.00 52.12 H new ATOM 0 HB3 GLU A 35 19.043 -28.889 -29.138 1.00 52.12 H new ATOM 0 HG2 GLU A 35 20.779 -30.561 -28.577 1.00 23.45 H new ATOM 0 HG3 GLU A 35 19.541 -31.779 -28.342 1.00 23.45 H new ATOM 492 N MET A 36 16.851 -27.888 -26.888 1.00 33.20 N ATOM 493 CA MET A 36 16.229 -26.580 -26.720 1.00 3.31 C ATOM 494 C MET A 36 15.134 -26.632 -25.658 1.00 44.42 C ATOM 495 O MET A 36 13.945 -26.605 -25.978 1.00 13.52 O ATOM 496 CB MET A 36 15.644 -26.095 -28.047 1.00 25.43 C ATOM 497 CG MET A 36 14.741 -27.113 -28.723 1.00 51.42 C ATOM 498 SD MET A 36 15.622 -28.142 -29.914 1.00 3.53 S ATOM 499 CE MET A 36 15.200 -27.321 -31.449 1.00 51.10 C ATOM 0 H MET A 36 16.191 -28.660 -26.981 1.00 33.20 H new ATOM 0 HA MET A 36 16.997 -25.880 -26.392 1.00 3.31 H new ATOM 0 HB2 MET A 36 15.078 -25.180 -27.872 1.00 25.43 H new ATOM 0 HB3 MET A 36 16.460 -25.841 -28.723 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.287 -27.750 -27.964 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.929 -26.592 -29.230 1.00 51.42 H new ATOM 0 HE1 MET A 36 15.672 -27.842 -32.282 1.00 51.10 H new ATOM 0 HE2 MET A 36 14.118 -27.331 -31.581 1.00 51.10 H new ATOM 0 HE3 MET A 36 15.553 -26.290 -31.419 1.00 51.10 H new ATOM 509 N MET A 37 15.543 -26.707 -24.396 1.00 71.20 N ATOM 510 CA MET A 37 14.595 -26.761 -23.288 1.00 3.25 C ATOM 511 C MET A 37 13.652 -25.565 -23.321 1.00 23.34 C ATOM 512 O MET A 37 14.016 -24.462 -22.911 1.00 74.32 O ATOM 513 CB MET A 37 15.341 -26.802 -21.953 1.00 11.53 C ATOM 514 CG MET A 37 15.666 -28.210 -21.480 1.00 13.30 C ATOM 515 SD MET A 37 15.998 -28.288 -19.710 1.00 24.21 S ATOM 516 CE MET A 37 14.337 -28.461 -19.061 1.00 55.23 C ATOM 0 H MET A 37 16.523 -26.732 -24.115 1.00 71.20 H new ATOM 0 HA MET A 37 14.003 -27.670 -23.393 1.00 3.25 H new ATOM 0 HB2 MET A 37 16.268 -26.236 -22.047 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.738 -26.303 -21.194 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.833 -28.871 -21.719 1.00 13.30 H new ATOM 0 HG3 MET A 37 16.534 -28.581 -22.025 1.00 13.30 H new ATOM 0 HE1 MET A 37 14.376 -28.522 -17.973 1.00 55.23 H new ATOM 0 HE2 MET A 37 13.740 -27.598 -19.355 1.00 55.23 H new ATOM 0 HE3 MET A 37 13.883 -29.368 -19.460 1.00 55.23 H new ATOM 526 N VAL A 38 12.437 -25.788 -23.811 1.00 42.54 N ATOM 527 CA VAL A 38 11.440 -24.727 -23.896 1.00 13.22 C ATOM 528 C VAL A 38 10.354 -24.908 -22.842 1.00 44.13 C ATOM 529 O VAL A 38 9.173 -24.685 -23.107 1.00 72.31 O ATOM 530 CB VAL A 38 10.784 -24.683 -25.289 1.00 4.42 C ATOM 531 CG1 VAL A 38 11.774 -24.183 -26.330 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.247 -26.055 -25.669 1.00 70.50 C ATOM 0 H VAL A 38 12.119 -26.694 -24.155 1.00 42.54 H new ATOM 0 HA VAL A 38 11.963 -23.787 -23.718 1.00 13.22 H new ATOM 0 HB VAL A 38 9.946 -23.987 -25.255 1.00 4.42 H new ATOM 0 HG11 VAL A 38 11.293 -24.159 -27.308 1.00 2.14 H new ATOM 0 HG12 VAL A 38 12.106 -23.179 -26.064 1.00 2.14 H new ATOM 0 HG13 VAL A 38 12.634 -24.852 -26.365 1.00 2.14 H new ATOM 0 HG21 VAL A 38 9.787 -26.005 -26.656 1.00 70.50 H new ATOM 0 HG22 VAL A 38 11.066 -26.774 -25.686 1.00 70.50 H new ATOM 0 HG23 VAL A 38 9.503 -26.370 -24.937 1.00 70.50 H new ATOM 542 N GLY A 39 10.762 -25.312 -21.643 1.00 31.04 N ATOM 543 CA GLY A 39 9.812 -25.515 -20.565 1.00 30.31 C ATOM 544 C GLY A 39 9.938 -24.468 -19.476 1.00 42.01 C ATOM 545 O GLY A 39 10.032 -24.798 -18.295 1.00 72.02 O ATOM 0 H GLY A 39 11.734 -25.502 -21.399 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.800 -25.495 -20.969 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.963 -26.504 -20.133 1.00 30.31 H new ATOM 549 N ASN A 40 9.941 -23.200 -19.874 1.00 11.25 N ATOM 550 CA ASN A 40 10.058 -22.100 -18.924 1.00 54.44 C ATOM 551 C ASN A 40 8.715 -21.403 -18.729 1.00 3.04 C ATOM 552 O ASN A 40 7.868 -21.403 -19.624 1.00 62.31 O ATOM 553 CB ASN A 40 11.104 -21.092 -19.405 1.00 63.10 C ATOM 554 CG ASN A 40 12.522 -21.594 -19.214 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.998 -22.443 -19.968 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.204 -21.070 -18.203 1.00 2.43 N ATOM 0 H ASN A 40 9.864 -22.909 -20.848 1.00 11.25 H new ATOM 0 HA ASN A 40 10.375 -22.513 -17.966 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.937 -20.875 -20.460 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.977 -20.155 -18.863 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.163 -21.369 -18.026 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.769 -20.369 -17.604 1.00 2.43 H new ATOM 563 N CYS A 41 8.528 -20.809 -17.556 1.00 51.42 N ATOM 564 CA CYS A 41 7.288 -20.108 -17.242 1.00 20.30 C ATOM 565 C CYS A 41 7.558 -18.640 -16.929 1.00 31.30 C ATOM 566 O CYS A 41 8.496 -18.311 -16.202 1.00 40.32 O ATOM 567 CB CYS A 41 6.587 -20.774 -16.057 1.00 0.44 C ATOM 568 SG CYS A 41 6.460 -22.586 -16.190 1.00 55.12 S ATOM 0 H CYS A 41 9.219 -20.799 -16.806 1.00 51.42 H new ATOM 0 HA CYS A 41 6.638 -20.161 -18.116 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.126 -20.525 -15.143 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.585 -20.356 -15.960 1.00 0.44 H new ATOM 573 N MET A 42 6.731 -17.760 -17.484 1.00 53.30 N ATOM 574 CA MET A 42 6.879 -16.326 -17.261 1.00 21.52 C ATOM 575 C MET A 42 5.603 -15.732 -16.675 1.00 20.43 C ATOM 576 O MET A 42 4.559 -16.384 -16.646 1.00 34.13 O ATOM 577 CB MET A 42 7.230 -15.620 -18.572 1.00 53.43 C ATOM 578 CG MET A 42 8.687 -15.775 -18.976 1.00 41.14 C ATOM 579 SD MET A 42 8.915 -15.777 -20.765 1.00 53.01 S ATOM 580 CE MET A 42 8.650 -17.508 -21.139 1.00 72.33 C ATOM 0 H MET A 42 5.952 -18.014 -18.091 1.00 53.30 H new ATOM 0 HA MET A 42 7.689 -16.175 -16.547 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.597 -16.014 -19.368 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.999 -14.559 -18.477 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.269 -14.963 -18.540 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.078 -16.705 -18.563 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.758 -17.669 -22.212 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.384 -18.112 -20.606 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.646 -17.798 -20.828 1.00 72.33 H new ATOM 590 N CYS A 43 5.693 -14.490 -16.208 1.00 74.21 N ATOM 591 CA CYS A 43 4.547 -13.808 -15.622 1.00 60.30 C ATOM 592 C CYS A 43 3.527 -13.438 -16.694 1.00 73.54 C ATOM 593 O CYS A 43 3.887 -13.129 -17.829 1.00 71.21 O ATOM 594 CB CYS A 43 5.001 -12.549 -14.879 1.00 43.12 C ATOM 595 SG CYS A 43 5.972 -12.884 -13.375 1.00 54.10 S ATOM 0 H CYS A 43 6.549 -13.936 -16.225 1.00 74.21 H new ATOM 0 HA CYS A 43 4.074 -14.489 -14.915 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.598 -11.936 -15.555 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.123 -11.963 -14.609 1.00 43.12 H new ATOM 600 N GLY A 44 2.249 -13.472 -16.326 1.00 14.33 N ATOM 601 CA GLY A 44 1.196 -13.138 -17.268 1.00 44.32 C ATOM 602 C GLY A 44 -0.066 -12.660 -16.579 1.00 23.01 C ATOM 603 O GLY A 44 -0.245 -12.832 -15.373 1.00 4.13 O ATOM 0 H GLY A 44 1.924 -13.725 -15.393 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.552 -12.363 -17.947 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.966 -14.013 -17.876 1.00 44.32 H new ATOM 607 N PRO A 45 -0.970 -12.043 -17.354 1.00 71.13 N ATOM 608 CA PRO A 45 -2.239 -11.525 -16.832 1.00 61.02 C ATOM 609 C PRO A 45 -3.199 -12.639 -16.432 1.00 2.25 C ATOM 610 O PRO A 45 -3.319 -13.649 -17.126 1.00 13.31 O ATOM 611 CB PRO A 45 -2.806 -10.727 -18.009 1.00 31.32 C ATOM 612 CG PRO A 45 -2.194 -11.346 -19.217 1.00 74.25 C ATOM 613 CD PRO A 45 -0.823 -11.804 -18.800 1.00 54.25 C ATOM 0 HA PRO A 45 -2.097 -10.934 -15.927 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.894 -10.788 -18.041 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.548 -9.671 -17.932 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.794 -12.184 -19.572 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.133 -10.628 -20.035 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.523 -12.709 -19.329 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.066 -11.048 -19.008 1.00 54.25 H new ATOM 621 N LYS A 46 -3.882 -12.449 -15.309 1.00 25.15 N ATOM 622 CA LYS A 46 -4.834 -13.438 -14.816 1.00 20.42 C ATOM 623 C LYS A 46 -6.142 -13.371 -15.598 1.00 33.01 C ATOM 624 O LYS A 46 -6.687 -12.292 -15.824 1.00 11.24 O ATOM 625 CB LYS A 46 -5.108 -13.214 -13.327 1.00 1.45 C ATOM 626 CG LYS A 46 -5.909 -11.956 -13.037 1.00 72.24 C ATOM 627 CD LYS A 46 -5.902 -11.619 -11.555 1.00 12.44 C ATOM 628 CE LYS A 46 -6.062 -10.125 -11.322 1.00 44.42 C ATOM 629 NZ LYS A 46 -7.494 -9.717 -11.306 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.794 -11.619 -14.722 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.397 -14.427 -14.955 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.646 -14.076 -12.932 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.158 -13.160 -12.796 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.495 -11.121 -13.603 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.936 -12.092 -13.375 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -6.709 -12.155 -11.055 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.968 -11.960 -11.108 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -5.596 -9.853 -10.375 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -5.537 -9.577 -12.104 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.561 -8.692 -11.145 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -7.932 -9.953 -12.219 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -7.990 -10.221 -10.543 1.00 24.24 H new ATOM 643 N ALA A 47 -6.641 -14.533 -16.008 1.00 22.23 N ATOM 644 CA ALA A 47 -7.885 -14.607 -16.763 1.00 31.14 C ATOM 645 C ALA A 47 -8.599 -15.931 -16.517 1.00 12.32 C ATOM 646 O ALA A 47 -7.974 -16.923 -16.137 1.00 44.13 O ATOM 647 CB ALA A 47 -7.614 -14.418 -18.248 1.00 35.23 C ATOM 0 H ALA A 47 -6.202 -15.436 -15.829 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.537 -13.804 -16.420 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.552 -14.476 -18.799 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.156 -13.443 -18.413 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.939 -15.200 -18.597 1.00 35.23 H new TER 653 ALA A 47