USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 Single : A 5 MET CE :methyl -158:sc= -0.284 (180deg=-1.81) 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= -0.186 X(o=-0.19,f=-0.029) USER MOD Single : A 15 ASN : amide:sc= -1.75 X(o=-1.7,f=-1.4) USER MOD Single : A 16 HIS : no HD1:sc= -0.337 X(o=-0.34,f=-0.19) USER MOD Single : A 17 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.36) 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= -0.625 X(o=-0.62,f=-0.6) 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= -0.0195 K(o=-0.02,f=-0.72) USER MOD Single : A 42 MET CE :methyl -146:sc= -0.0366 (180deg=-0.296) USER MOD Single : A 46 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.0252) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 6.665 -3.551 -5.173 1.00 43.42 N ATOM 35 CA GLU A 3 6.691 -3.277 -6.606 1.00 42.31 C ATOM 36 C GLU A 3 6.853 -4.568 -7.403 1.00 32.55 C ATOM 37 O GLU A 3 7.971 -5.002 -7.684 1.00 3.34 O ATOM 38 CB GLU A 3 7.829 -2.311 -6.942 1.00 44.03 C ATOM 39 CG GLU A 3 7.505 -0.859 -6.633 1.00 44.43 C ATOM 40 CD GLU A 3 8.436 0.109 -7.336 1.00 14.00 C ATOM 41 OE1 GLU A 3 9.491 -0.337 -7.835 1.00 60.41 O ATOM 42 OE2 GLU A 3 8.110 1.314 -7.389 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.741 -2.818 -6.880 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.719 -2.603 -6.384 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.072 -2.403 -8.001 1.00 44.03 H new ATOM 0 HG2 GLU A 3 6.477 -0.649 -6.930 1.00 44.43 H new ATOM 0 HG3 GLU A 3 7.565 -0.698 -5.557 1.00 44.43 H new ATOM 49 N CYS A 4 5.730 -5.178 -7.765 1.00 44.43 N ATOM 50 CA CYS A 4 5.745 -6.420 -8.529 1.00 43.44 C ATOM 51 C CYS A 4 6.267 -6.182 -9.942 1.00 13.12 C ATOM 52 O CYS A 4 6.696 -5.080 -10.279 1.00 11.42 O ATOM 53 CB CYS A 4 4.340 -7.025 -8.587 1.00 71.32 C ATOM 54 SG CYS A 4 3.090 -5.926 -9.328 1.00 14.43 S ATOM 0 H CYS A 4 4.797 -4.832 -7.541 1.00 44.43 H new ATOM 0 HA CYS A 4 6.413 -7.119 -8.026 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.378 -7.952 -9.159 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.026 -7.286 -7.576 1.00 71.32 H new ATOM 59 N MET A 5 6.229 -7.226 -10.764 1.00 53.43 N ATOM 60 CA MET A 5 6.698 -7.130 -12.142 1.00 64.25 C ATOM 61 C MET A 5 5.574 -7.453 -13.122 1.00 74.04 C ATOM 62 O MET A 5 4.564 -8.050 -12.749 1.00 44.04 O ATOM 63 CB MET A 5 7.877 -8.079 -12.369 1.00 61.24 C ATOM 64 CG MET A 5 8.943 -7.993 -11.289 1.00 34.21 C ATOM 65 SD MET A 5 10.302 -9.145 -11.562 1.00 40.45 S ATOM 66 CE MET A 5 9.466 -10.714 -11.343 1.00 11.32 C ATOM 0 H MET A 5 5.879 -8.147 -10.500 1.00 53.43 H new ATOM 0 HA MET A 5 7.026 -6.106 -12.318 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.505 -9.102 -12.420 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.331 -7.857 -13.335 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.335 -6.977 -11.251 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.489 -8.196 -10.319 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.196 -11.483 -11.092 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.737 -10.629 -10.537 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.955 -10.986 -12.267 1.00 11.32 H new ATOM 76 N THR A 6 5.757 -7.053 -14.377 1.00 41.24 N ATOM 77 CA THR A 6 4.758 -7.299 -15.410 1.00 50.54 C ATOM 78 C THR A 6 5.061 -8.582 -16.174 1.00 3.51 C ATOM 79 O THR A 6 6.065 -9.247 -15.916 1.00 45.04 O ATOM 80 CB THR A 6 4.682 -6.127 -16.406 1.00 32.04 C ATOM 81 OG1 THR A 6 5.956 -5.931 -17.030 1.00 72.12 O ATOM 82 CG2 THR A 6 4.251 -4.848 -15.706 1.00 74.52 C ATOM 0 H THR A 6 6.587 -6.558 -14.702 1.00 41.24 H new ATOM 0 HA THR A 6 3.798 -7.400 -14.904 1.00 50.54 H new ATOM 0 HB THR A 6 3.940 -6.373 -17.166 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.899 -5.185 -17.663 1.00 72.12 H new ATOM 0 HG21 THR A 6 4.205 -4.035 -16.430 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.268 -4.992 -15.259 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.971 -4.599 -14.927 1.00 74.52 H new ATOM 90 N ASP A 7 4.189 -8.926 -17.116 1.00 50.52 N ATOM 91 CA ASP A 7 4.365 -10.130 -17.919 1.00 45.45 C ATOM 92 C ASP A 7 5.578 -10.000 -18.834 1.00 74.12 C ATOM 93 O ASP A 7 5.943 -8.899 -19.245 1.00 42.33 O ATOM 94 CB ASP A 7 3.110 -10.401 -18.750 1.00 52.12 C ATOM 95 CG ASP A 7 2.940 -9.408 -19.883 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.406 -8.308 -19.631 1.00 31.12 O ATOM 97 OD2 ASP A 7 3.339 -9.731 -21.021 1.00 72.44 O1- ATOM 0 H ASP A 7 3.353 -8.387 -17.342 1.00 50.52 H new ATOM 0 HA ASP A 7 4.532 -10.968 -17.242 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.160 -11.410 -19.159 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.234 -10.363 -18.103 1.00 52.12 H new ATOM 102 N GLY A 8 6.199 -11.132 -19.150 1.00 25.13 N ATOM 103 CA GLY A 8 7.366 -11.123 -20.013 1.00 32.31 C ATOM 104 C GLY A 8 8.654 -11.364 -19.251 1.00 51.44 C ATOM 105 O GLY A 8 9.672 -11.733 -19.837 1.00 71.21 O ATOM 0 H GLY A 8 5.915 -12.056 -18.824 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.253 -11.889 -20.780 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.426 -10.164 -20.527 1.00 32.31 H new ATOM 109 N THR A 9 8.610 -11.155 -17.938 1.00 2.55 N ATOM 110 CA THR A 9 9.783 -11.348 -17.095 1.00 54.50 C ATOM 111 C THR A 9 9.840 -12.771 -16.552 1.00 5.11 C ATOM 112 O THR A 9 8.891 -13.247 -15.927 1.00 64.31 O ATOM 113 CB THR A 9 9.796 -10.359 -15.915 1.00 71.32 C ATOM 114 OG1 THR A 9 9.820 -9.014 -16.404 1.00 70.11 O ATOM 115 CG2 THR A 9 11.002 -10.600 -15.020 1.00 54.00 C ATOM 0 H THR A 9 7.775 -10.852 -17.436 1.00 2.55 H new ATOM 0 HA THR A 9 10.656 -11.165 -17.721 1.00 54.50 H new ATOM 0 HB THR A 9 8.891 -10.516 -15.328 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.826 -8.391 -15.648 1.00 70.11 H new ATOM 0 HG21 THR A 9 10.990 -9.889 -14.194 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.965 -11.616 -14.626 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.916 -10.468 -15.598 1.00 54.00 H new ATOM 123 N VAL A 10 10.959 -13.449 -16.793 1.00 35.44 N ATOM 124 CA VAL A 10 11.140 -14.817 -16.326 1.00 45.31 C ATOM 125 C VAL A 10 10.848 -14.932 -14.833 1.00 44.22 C ATOM 126 O VAL A 10 11.404 -14.191 -14.022 1.00 62.21 O ATOM 127 CB VAL A 10 12.570 -15.319 -16.597 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.749 -16.736 -16.073 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.887 -15.246 -18.083 1.00 51.34 C ATOM 0 H VAL A 10 11.753 -13.072 -17.309 1.00 35.44 H new ATOM 0 HA VAL A 10 10.434 -15.436 -16.881 1.00 45.31 H new ATOM 0 HB VAL A 10 13.269 -14.672 -16.067 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.766 -17.073 -16.274 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.567 -16.752 -14.998 1.00 62.50 H new ATOM 0 HG13 VAL A 10 12.042 -17.400 -16.571 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.902 -15.605 -18.257 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.183 -15.867 -18.636 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.804 -14.214 -18.422 1.00 51.34 H new ATOM 139 N CYS A 11 9.972 -15.866 -14.477 1.00 12.15 N ATOM 140 CA CYS A 11 9.605 -16.079 -13.083 1.00 30.32 C ATOM 141 C CYS A 11 9.791 -17.541 -12.689 1.00 10.33 C ATOM 142 O CYS A 11 9.751 -18.434 -13.536 1.00 15.02 O ATOM 143 CB CYS A 11 8.154 -15.656 -12.846 1.00 15.03 C ATOM 144 SG CYS A 11 6.922 -16.787 -13.570 1.00 63.14 S ATOM 0 H CYS A 11 9.503 -16.488 -15.136 1.00 12.15 H new ATOM 0 HA CYS A 11 10.261 -15.468 -12.463 1.00 30.32 H new ATOM 0 HB2 CYS A 11 7.979 -15.584 -11.773 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.005 -14.659 -13.261 1.00 15.03 H new ATOM 149 N TYR A 12 9.995 -17.779 -11.398 1.00 44.13 N ATOM 150 CA TYR A 12 10.191 -19.132 -10.891 1.00 0.11 C ATOM 151 C TYR A 12 9.402 -19.350 -9.603 1.00 74.21 C ATOM 152 O TYR A 12 9.389 -18.494 -8.718 1.00 1.51 O ATOM 153 CB TYR A 12 11.676 -19.398 -10.644 1.00 24.32 C ATOM 154 CG TYR A 12 12.385 -20.015 -11.828 1.00 0.02 C ATOM 155 CD1 TYR A 12 12.403 -21.393 -12.011 1.00 65.24 C ATOM 156 CD2 TYR A 12 13.039 -19.223 -12.763 1.00 53.52 C ATOM 157 CE1 TYR A 12 13.050 -21.963 -13.090 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.689 -19.783 -13.845 1.00 2.34 C ATOM 159 CZ TYR A 12 13.691 -21.153 -14.005 1.00 4.11 C ATOM 160 OH TYR A 12 14.337 -21.716 -15.082 1.00 13.10 O ATOM 0 H TYR A 12 10.029 -17.052 -10.683 1.00 44.13 H new ATOM 0 HA TYR A 12 9.825 -19.831 -11.643 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.167 -18.460 -10.386 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.780 -20.059 -9.784 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.902 -22.029 -11.297 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.039 -18.150 -12.642 1.00 53.52 H new ATOM 0 HE1 TYR A 12 13.054 -23.036 -13.217 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.193 -19.152 -14.562 1.00 2.34 H new ATOM 0 HH TYR A 12 14.736 -21.009 -15.631 1.00 13.10 H new ATOM 170 N ILE A 13 8.747 -20.502 -9.505 1.00 52.31 N ATOM 171 CA ILE A 13 7.958 -20.835 -8.326 1.00 74.23 C ATOM 172 C ILE A 13 8.848 -21.005 -7.100 1.00 32.24 C ATOM 173 O ILE A 13 8.398 -20.844 -5.965 1.00 73.10 O ATOM 174 CB ILE A 13 7.144 -22.124 -8.538 1.00 40.51 C ATOM 175 CG1 ILE A 13 6.393 -22.065 -9.871 1.00 14.55 C ATOM 176 CG2 ILE A 13 6.172 -22.333 -7.386 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.466 -20.876 -9.989 1.00 42.45 C ATOM 0 H ILE A 13 8.747 -21.221 -10.229 1.00 52.31 H new ATOM 0 HA ILE A 13 7.271 -20.005 -8.162 1.00 74.23 H new ATOM 0 HB ILE A 13 7.831 -22.970 -8.566 1.00 40.51 H new ATOM 0 HG12 ILE A 13 7.117 -22.034 -10.686 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.814 -22.980 -9.994 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.604 -23.249 -7.551 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.727 -22.414 -6.452 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.488 -21.487 -7.329 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.967 -20.898 -10.958 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.720 -20.917 -9.196 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.042 -19.955 -9.898 1.00 42.45 H new ATOM 189 N HIS A 14 10.116 -21.331 -7.335 1.00 72.23 N ATOM 190 CA HIS A 14 11.071 -21.522 -6.250 1.00 63.03 C ATOM 191 C HIS A 14 11.990 -20.311 -6.116 1.00 52.10 C ATOM 192 O HIS A 14 13.111 -20.423 -5.623 1.00 74.11 O ATOM 193 CB HIS A 14 11.901 -22.783 -6.488 1.00 43.14 C ATOM 194 CG HIS A 14 12.347 -23.454 -5.225 1.00 25.13 C ATOM 195 ND1 HIS A 14 13.587 -24.039 -5.082 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.712 -23.629 -4.043 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.694 -24.547 -3.867 1.00 25.35 C ATOM 198 NE2 HIS A 14 12.570 -24.311 -3.216 1.00 60.40 N ATOM 0 H HIS A 14 10.505 -21.468 -8.268 1.00 72.23 H new ATOM 0 HA HIS A 14 10.511 -21.636 -5.322 1.00 63.03 H new ATOM 0 HB2 HIS A 14 11.314 -23.488 -7.077 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.778 -22.524 -7.081 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.715 -23.294 -3.796 1.00 61.22 H new ATOM 0 HE1 HIS A 14 14.555 -25.067 -3.473 1.00 25.35 H new ATOM 0 HE2 HIS A 14 12.371 -24.590 -2.255 1.00 60.40 H new ATOM 206 N ASN A 15 11.507 -19.155 -6.561 1.00 40.24 N ATOM 207 CA ASN A 15 12.285 -17.924 -6.492 1.00 62.35 C ATOM 208 C ASN A 15 11.695 -16.964 -5.466 1.00 0.52 C ATOM 209 O ASN A 15 12.319 -15.967 -5.100 1.00 14.32 O ATOM 210 CB ASN A 15 12.338 -17.252 -7.865 1.00 12.34 C ATOM 211 CG ASN A 15 13.629 -17.547 -8.605 1.00 21.33 C ATOM 212 OD1 ASN A 15 14.286 -16.639 -9.115 1.00 12.12 O ATOM 213 ND2 ASN A 15 13.997 -18.821 -8.667 1.00 4.23 N ATOM 0 H ASN A 15 10.580 -19.046 -6.973 1.00 40.24 H new ATOM 0 HA ASN A 15 13.298 -18.181 -6.181 1.00 62.35 H new ATOM 0 HB2 ASN A 15 11.493 -17.591 -8.465 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.231 -16.174 -7.743 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.856 -19.081 -9.152 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.421 -19.540 -8.229 1.00 4.23 H new ATOM 220 N HIS A 16 10.487 -17.270 -5.002 1.00 21.53 N ATOM 221 CA HIS A 16 9.812 -16.434 -4.016 1.00 5.04 C ATOM 222 C HIS A 16 9.521 -15.049 -4.585 1.00 15.21 C ATOM 223 O HIS A 16 9.426 -14.071 -3.845 1.00 64.14 O ATOM 224 CB HIS A 16 10.663 -16.310 -2.752 1.00 42.54 C ATOM 225 CG HIS A 16 9.897 -15.832 -1.558 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.492 -15.542 -0.348 1.00 35.22 N ATOM 227 CD2 HIS A 16 8.576 -15.591 -1.392 1.00 2.23 C ATOM 228 CE1 HIS A 16 9.570 -15.146 0.510 1.00 40.44 C ATOM 229 NE2 HIS A 16 8.398 -15.166 -0.099 1.00 23.44 N ATOM 0 H HIS A 16 9.956 -18.091 -5.293 1.00 21.53 H new ATOM 0 HA HIS A 16 8.865 -16.909 -3.762 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.105 -17.280 -2.525 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.486 -15.622 -2.944 1.00 42.54 H new ATOM 0 HD2 HIS A 16 7.805 -15.711 -2.138 1.00 2.23 H new ATOM 0 HE1 HIS A 16 9.744 -14.855 1.535 1.00 40.44 H new ATOM 0 HE2 HIS A 16 7.506 -14.908 0.323 1.00 23.44 H new ATOM 237 N ASN A 17 9.382 -14.975 -5.905 1.00 3.14 N ATOM 238 CA ASN A 17 9.103 -13.708 -6.574 1.00 11.04 C ATOM 239 C ASN A 17 7.615 -13.379 -6.518 1.00 52.30 C ATOM 240 O ASN A 17 6.768 -14.268 -6.609 1.00 63.50 O ATOM 241 CB ASN A 17 9.570 -13.763 -8.030 1.00 51.01 C ATOM 242 CG ASN A 17 8.636 -14.577 -8.905 1.00 34.15 C ATOM 243 OD1 ASN A 17 8.797 -15.790 -9.045 1.00 54.24 O ATOM 244 ND2 ASN A 17 7.655 -13.911 -9.502 1.00 35.03 N ATOM 0 H ASN A 17 9.458 -15.776 -6.532 1.00 3.14 H new ATOM 0 HA ASN A 17 9.650 -12.922 -6.053 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.642 -12.749 -8.424 1.00 51.01 H new ATOM 0 HB3 ASN A 17 10.571 -14.193 -8.072 1.00 51.01 H new ATOM 0 HD21 ASN A 17 6.997 -14.404 -10.105 1.00 35.03 H new ATOM 0 HD22 ASN A 17 7.559 -12.906 -9.357 1.00 35.03 H new ATOM 251 N ASP A 18 7.303 -12.096 -6.366 1.00 51.43 N ATOM 252 CA ASP A 18 5.917 -11.649 -6.299 1.00 64.53 C ATOM 253 C ASP A 18 5.529 -10.890 -7.564 1.00 73.24 C ATOM 254 O ASP A 18 5.965 -9.759 -7.781 1.00 50.11 O ATOM 255 CB ASP A 18 5.705 -10.761 -5.072 1.00 73.32 C ATOM 256 CG ASP A 18 6.761 -9.681 -4.948 1.00 14.45 C ATOM 257 OD1 ASP A 18 7.908 -10.011 -4.582 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 6.441 -8.505 -5.219 1.00 55.02 O ATOM 0 H ASP A 18 7.992 -11.348 -6.287 1.00 51.43 H new ATOM 0 HA ASP A 18 5.280 -12.530 -6.216 1.00 64.53 H new ATOM 0 HB2 ASP A 18 4.720 -10.297 -5.129 1.00 73.32 H new ATOM 0 HB3 ASP A 18 5.715 -11.379 -4.174 1.00 73.32 H new ATOM 263 N CYS A 19 4.707 -11.520 -8.397 1.00 75.22 N ATOM 264 CA CYS A 19 4.261 -10.908 -9.641 1.00 73.43 C ATOM 265 C CYS A 19 2.763 -10.619 -9.599 1.00 20.43 C ATOM 266 O CYS A 19 1.968 -11.465 -9.189 1.00 74.30 O ATOM 267 CB CYS A 19 4.584 -11.818 -10.827 1.00 30.41 C ATOM 268 SG CYS A 19 6.158 -11.430 -11.656 1.00 52.10 S ATOM 0 H CYS A 19 4.336 -12.456 -8.232 1.00 75.22 H new ATOM 0 HA CYS A 19 4.792 -9.964 -9.762 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.613 -12.851 -10.481 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.776 -11.749 -11.555 1.00 30.41 H new ATOM 273 N CYS A 20 2.385 -9.419 -10.027 1.00 50.11 N ATOM 274 CA CYS A 20 0.983 -9.017 -10.039 1.00 31.34 C ATOM 275 C CYS A 20 0.135 -10.026 -10.808 1.00 20.44 C ATOM 276 O CYS A 20 -1.062 -10.162 -10.562 1.00 3.33 O ATOM 277 CB CYS A 20 0.834 -7.628 -10.662 1.00 2.50 C ATOM 278 SG CYS A 20 1.044 -6.257 -9.481 1.00 3.24 S ATOM 0 H CYS A 20 3.030 -8.708 -10.370 1.00 50.11 H new ATOM 0 HA CYS A 20 0.631 -8.984 -9.008 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.567 -7.520 -11.462 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.152 -7.551 -11.120 1.00 2.50 H new ATOM 283 N GLY A 21 0.766 -10.731 -11.744 1.00 4.05 N ATOM 284 CA GLY A 21 0.054 -11.717 -12.535 1.00 14.51 C ATOM 285 C GLY A 21 0.423 -13.138 -12.158 1.00 60.30 C ATOM 286 O GLY A 21 1.304 -13.358 -11.326 1.00 2.41 O ATOM 0 H GLY A 21 1.757 -10.636 -11.968 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -1.019 -11.577 -12.405 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.271 -11.557 -13.591 1.00 14.51 H new ATOM 290 N SER A 22 -0.254 -14.106 -12.768 1.00 34.21 N ATOM 291 CA SER A 22 0.004 -15.513 -12.487 1.00 13.24 C ATOM 292 C SER A 22 0.951 -16.109 -13.524 1.00 33.30 C ATOM 293 O SER A 22 0.891 -15.769 -14.706 1.00 11.40 O ATOM 294 CB SER A 22 -1.309 -16.299 -12.468 1.00 62.32 C ATOM 295 OG SER A 22 -1.720 -16.571 -11.138 1.00 63.51 O ATOM 0 H SER A 22 -0.985 -13.941 -13.460 1.00 34.21 H new ATOM 0 HA SER A 22 0.476 -15.582 -11.507 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.084 -15.731 -12.983 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.184 -17.235 -13.012 1.00 62.32 H new ATOM 0 HG SER A 22 -2.562 -17.072 -11.152 1.00 63.51 H new ATOM 301 N CYS A 23 1.825 -17.002 -13.073 1.00 2.02 N ATOM 302 CA CYS A 23 2.787 -17.647 -13.959 1.00 53.42 C ATOM 303 C CYS A 23 2.086 -18.612 -14.912 1.00 53.25 C ATOM 304 O CYS A 23 1.316 -19.473 -14.486 1.00 73.54 O ATOM 305 CB CYS A 23 3.842 -18.396 -13.143 1.00 75.30 C ATOM 306 SG CYS A 23 5.265 -17.371 -12.649 1.00 34.41 S ATOM 0 H CYS A 23 1.887 -17.296 -12.098 1.00 2.02 H new ATOM 0 HA CYS A 23 3.277 -16.872 -14.549 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.372 -18.802 -12.247 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.203 -19.243 -13.726 1.00 75.30 H new ATOM 311 N LEU A 24 2.359 -18.461 -16.203 1.00 23.14 N ATOM 312 CA LEU A 24 1.756 -19.319 -17.218 1.00 53.44 C ATOM 313 C LEU A 24 2.824 -20.097 -17.978 1.00 2.44 C ATOM 314 O LEU A 24 3.588 -19.525 -18.757 1.00 53.31 O ATOM 315 CB LEU A 24 0.927 -18.482 -18.193 1.00 12.13 C ATOM 316 CG LEU A 24 -0.396 -17.937 -17.653 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.085 -17.075 -18.700 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.304 -19.076 -17.217 1.00 1.12 C ATOM 0 H LEU A 24 2.994 -17.753 -16.572 1.00 23.14 H new ATOM 0 HA LEU A 24 1.103 -20.032 -16.715 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.535 -17.641 -18.526 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.715 -19.090 -19.073 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.183 -17.316 -16.783 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.025 -16.696 -18.298 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.439 -16.238 -18.964 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.286 -17.673 -19.589 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.241 -18.669 -16.836 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.510 -19.724 -18.069 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.813 -19.653 -16.433 1.00 1.12 H new ATOM 330 N CYS A 25 2.872 -21.405 -17.749 1.00 10.23 N ATOM 331 CA CYS A 25 3.846 -22.263 -18.414 1.00 73.45 C ATOM 332 C CYS A 25 3.347 -22.685 -19.793 1.00 14.21 C ATOM 333 O CYS A 25 2.226 -23.172 -19.937 1.00 1.11 O ATOM 334 CB CYS A 25 4.131 -23.502 -17.562 1.00 10.14 C ATOM 335 SG CYS A 25 4.517 -23.133 -15.820 1.00 23.30 S ATOM 0 H CYS A 25 2.248 -21.894 -17.108 1.00 10.23 H new ATOM 0 HA CYS A 25 4.768 -21.695 -18.538 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.265 -24.163 -17.599 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.967 -24.047 -18.001 1.00 10.14 H new ATOM 340 N SER A 26 4.188 -22.495 -20.805 1.00 61.13 N ATOM 341 CA SER A 26 3.832 -22.852 -22.173 1.00 53.35 C ATOM 342 C SER A 26 4.861 -23.807 -22.769 1.00 42.00 C ATOM 343 O SER A 26 6.033 -23.463 -22.915 1.00 34.25 O ATOM 344 CB SER A 26 3.724 -21.595 -23.038 1.00 42.23 C ATOM 345 OG SER A 26 4.094 -21.866 -24.380 1.00 32.23 O ATOM 0 H SER A 26 5.121 -22.096 -20.703 1.00 61.13 H new ATOM 0 HA SER A 26 2.865 -23.354 -22.153 1.00 53.35 H new ATOM 0 HB2 SER A 26 2.702 -21.216 -23.009 1.00 42.23 H new ATOM 0 HB3 SER A 26 4.366 -20.813 -22.631 1.00 42.23 H new ATOM 0 HG SER A 26 4.015 -21.047 -24.913 1.00 32.23 H new ATOM 351 N ASN A 27 4.412 -25.010 -23.114 1.00 31.55 N ATOM 352 CA ASN A 27 5.292 -26.017 -23.695 1.00 65.22 C ATOM 353 C ASN A 27 5.484 -25.775 -25.189 1.00 62.51 C ATOM 354 O ASN A 27 6.557 -26.026 -25.737 1.00 34.41 O ATOM 355 CB ASN A 27 4.722 -27.418 -23.463 1.00 75.12 C ATOM 356 CG ASN A 27 3.492 -27.689 -24.309 1.00 35.42 C ATOM 357 OD1 ASN A 27 2.389 -27.258 -23.975 1.00 52.13 O ATOM 358 ND2 ASN A 27 3.678 -28.407 -25.410 1.00 23.40 N ATOM 0 H ASN A 27 3.444 -25.311 -23.001 1.00 31.55 H new ATOM 0 HA ASN A 27 6.263 -25.941 -23.205 1.00 65.22 H new ATOM 0 HB2 ASN A 27 5.487 -28.161 -23.690 1.00 75.12 H new ATOM 0 HB3 ASN A 27 4.468 -27.534 -22.409 1.00 75.12 H new ATOM 0 HD21 ASN A 27 2.888 -28.622 -26.018 1.00 23.40 H new ATOM 0 HD22 ASN A 27 4.611 -28.744 -25.648 1.00 23.40 H new ATOM 365 N GLY A 28 4.436 -25.284 -25.844 1.00 2.33 N ATOM 366 CA GLY A 28 4.510 -25.015 -27.267 1.00 41.52 C ATOM 367 C GLY A 28 4.862 -26.250 -28.073 1.00 61.33 C ATOM 368 O GLY A 28 5.080 -27.332 -27.527 1.00 15.32 O ATOM 0 H GLY A 28 3.537 -25.068 -25.413 1.00 2.33 H new ATOM 0 HA2 GLY A 28 3.553 -24.622 -27.610 1.00 41.52 H new ATOM 0 HA3 GLY A 28 5.256 -24.241 -27.449 1.00 41.52 H new ATOM 372 N PRO A 29 4.921 -26.096 -29.404 1.00 41.02 N ATOM 373 CA PRO A 29 5.248 -27.198 -30.315 1.00 51.22 C ATOM 374 C PRO A 29 6.706 -27.630 -30.201 1.00 63.10 C ATOM 375 O PRO A 29 7.613 -26.796 -30.211 1.00 3.53 O ATOM 376 CB PRO A 29 4.971 -26.607 -31.699 1.00 54.41 C ATOM 377 CG PRO A 29 5.132 -25.137 -31.524 1.00 21.41 C ATOM 378 CD PRO A 29 4.674 -24.835 -30.123 1.00 14.13 C ATOM 0 HA PRO A 29 4.668 -28.095 -30.096 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.668 -26.996 -32.442 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.967 -26.857 -32.042 1.00 54.41 H new ATOM 0 HG2 PRO A 29 6.170 -24.838 -31.668 1.00 21.41 H new ATOM 0 HG3 PRO A 29 4.538 -24.589 -32.256 1.00 21.41 H new ATOM 0 HD2 PRO A 29 5.234 -24.008 -29.687 1.00 14.13 H new ATOM 0 HD3 PRO A 29 3.620 -24.557 -30.096 1.00 14.13 H new ATOM 386 N ILE A 30 6.924 -28.936 -30.096 1.00 1.03 N ATOM 387 CA ILE A 30 8.273 -29.479 -29.983 1.00 72.23 C ATOM 388 C ILE A 30 8.556 -30.483 -31.095 1.00 24.03 C ATOM 389 O ILE A 30 7.893 -31.515 -31.198 1.00 12.53 O ATOM 390 CB ILE A 30 8.493 -30.161 -28.621 1.00 62.41 C ATOM 391 CG1 ILE A 30 7.353 -31.139 -28.326 1.00 43.43 C ATOM 392 CG2 ILE A 30 8.603 -29.120 -27.518 1.00 74.31 C ATOM 393 CD1 ILE A 30 7.829 -32.512 -27.906 1.00 21.22 C ATOM 0 H ILE A 30 6.184 -29.638 -30.087 1.00 1.03 H new ATOM 0 HA ILE A 30 8.961 -28.638 -30.073 1.00 72.23 H new ATOM 0 HB ILE A 30 9.427 -30.721 -28.659 1.00 62.41 H new ATOM 0 HG12 ILE A 30 6.724 -30.724 -27.538 1.00 43.43 H new ATOM 0 HG13 ILE A 30 6.729 -31.236 -29.214 1.00 43.43 H new ATOM 0 HG21 ILE A 30 8.758 -29.619 -26.561 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.445 -28.459 -27.724 1.00 74.31 H new ATOM 0 HG23 ILE A 30 7.684 -28.535 -27.477 1.00 74.31 H new ATOM 0 HD11 ILE A 30 6.968 -33.152 -27.713 1.00 21.22 H new ATOM 0 HD12 ILE A 30 8.434 -32.947 -28.702 1.00 21.22 H new ATOM 0 HD13 ILE A 30 8.429 -32.428 -27.000 1.00 21.22 H new ATOM 405 N ALA A 31 9.548 -30.175 -31.924 1.00 23.24 N ATOM 406 CA ALA A 31 9.923 -31.053 -33.027 1.00 22.04 C ATOM 407 C ALA A 31 11.243 -31.760 -32.741 1.00 72.14 C ATOM 408 O ALA A 31 11.462 -32.889 -33.181 1.00 23.52 O ATOM 409 CB ALA A 31 10.015 -30.262 -34.323 1.00 20.13 C ATOM 0 H ALA A 31 10.107 -29.324 -31.853 1.00 23.24 H new ATOM 0 HA ALA A 31 9.149 -31.814 -33.133 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.296 -30.930 -35.138 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.048 -29.809 -34.542 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.767 -29.480 -34.219 1.00 20.13 H new ATOM 415 N ARG A 32 12.120 -31.089 -32.001 1.00 62.12 N ATOM 416 CA ARG A 32 13.420 -31.654 -31.658 1.00 71.31 C ATOM 417 C ARG A 32 13.789 -31.331 -30.214 1.00 42.31 C ATOM 418 O ARG A 32 14.651 -30.496 -29.940 1.00 65.23 O ATOM 419 CB ARG A 32 14.497 -31.118 -32.603 1.00 15.41 C ATOM 420 CG ARG A 32 14.203 -31.377 -34.072 1.00 13.51 C ATOM 421 CD ARG A 32 14.319 -32.855 -34.411 1.00 70.12 C ATOM 422 NE ARG A 32 13.787 -33.155 -35.737 1.00 12.22 N ATOM 423 CZ ARG A 32 13.530 -34.387 -36.165 1.00 14.15 C ATOM 424 NH1 ARG A 32 13.756 -35.427 -35.374 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 13.047 -34.580 -37.386 1.00 14.44 N ATOM 0 H ARG A 32 11.954 -30.154 -31.628 1.00 62.12 H new ATOM 0 HA ARG A 32 13.358 -32.737 -31.765 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.604 -30.045 -32.446 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.453 -31.574 -32.347 1.00 15.41 H new ATOM 0 HG2 ARG A 32 13.199 -31.025 -34.311 1.00 13.51 H new ATOM 0 HG3 ARG A 32 14.896 -30.805 -34.689 1.00 13.51 H new ATOM 0 HD2 ARG A 32 15.365 -33.157 -34.363 1.00 70.12 H new ATOM 0 HD3 ARG A 32 13.784 -33.441 -33.664 1.00 70.12 H new ATOM 0 HE ARG A 32 13.602 -32.377 -36.370 1.00 12.22 H new ATOM 0 HH11 ARG A 32 14.128 -35.282 -34.435 1.00 73.00 H new ATOM 0 HH12 ARG A 32 13.558 -36.372 -35.704 1.00 73.00 H new ATOM 0 HH21 ARG A 32 12.873 -33.782 -37.997 1.00 14.44 H new ATOM 0 HH22 ARG A 32 12.850 -35.526 -37.713 1.00 14.44 H new ATOM 439 N PRO A 33 13.122 -32.006 -29.267 1.00 32.23 N ATOM 440 CA PRO A 33 13.362 -31.807 -27.834 1.00 2.14 C ATOM 441 C PRO A 33 14.721 -32.342 -27.395 1.00 14.55 C ATOM 442 O PRO A 33 15.211 -32.008 -26.316 1.00 74.31 O ATOM 443 CB PRO A 33 12.235 -32.604 -27.172 1.00 35.14 C ATOM 444 CG PRO A 33 11.867 -33.644 -28.172 1.00 24.00 C ATOM 445 CD PRO A 33 12.080 -33.016 -29.521 1.00 4.22 C ATOM 0 HA PRO A 33 13.371 -30.751 -27.565 1.00 2.14 H new ATOM 0 HB2 PRO A 33 12.566 -33.054 -26.236 1.00 35.14 H new ATOM 0 HB3 PRO A 33 11.385 -31.965 -26.935 1.00 35.14 H new ATOM 0 HG2 PRO A 33 12.485 -34.534 -28.054 1.00 24.00 H new ATOM 0 HG3 PRO A 33 10.830 -33.956 -28.046 1.00 24.00 H new ATOM 0 HD2 PRO A 33 12.403 -33.750 -30.259 1.00 4.22 H new ATOM 0 HD3 PRO A 33 11.165 -32.562 -29.902 1.00 4.22 H new ATOM 453 N TRP A 34 15.326 -33.172 -28.238 1.00 33.05 N ATOM 454 CA TRP A 34 16.629 -33.752 -27.935 1.00 31.33 C ATOM 455 C TRP A 34 17.715 -32.682 -27.943 1.00 21.13 C ATOM 456 O TRP A 34 18.738 -32.820 -27.273 1.00 23.32 O ATOM 457 CB TRP A 34 16.968 -34.848 -28.946 1.00 2.20 C ATOM 458 CG TRP A 34 16.243 -36.135 -28.693 1.00 14.43 C ATOM 459 CD1 TRP A 34 14.899 -36.298 -28.516 1.00 52.20 C ATOM 460 CD2 TRP A 34 16.824 -37.440 -28.587 1.00 55.22 C ATOM 461 NE1 TRP A 34 14.609 -37.624 -28.306 1.00 22.22 N ATOM 462 CE2 TRP A 34 15.772 -38.346 -28.345 1.00 1.31 C ATOM 463 CE3 TRP A 34 18.130 -37.931 -28.673 1.00 20.21 C ATOM 464 CZ2 TRP A 34 15.989 -39.712 -28.189 1.00 51.34 C ATOM 465 CZ3 TRP A 34 18.343 -39.287 -28.518 1.00 41.34 C ATOM 466 CH2 TRP A 34 17.277 -40.166 -28.278 1.00 64.00 C ATOM 0 H TRP A 34 14.935 -33.458 -29.136 1.00 33.05 H new ATOM 0 HA TRP A 34 16.583 -34.189 -26.937 1.00 31.33 H new ATOM 0 HB2 TRP A 34 16.727 -34.495 -29.949 1.00 2.20 H new ATOM 0 HB3 TRP A 34 18.042 -35.034 -28.923 1.00 2.20 H new ATOM 0 HD1 TRP A 34 14.171 -35.501 -28.538 1.00 52.20 H new ATOM 0 HE1 TRP A 34 13.678 -38.009 -28.147 1.00 22.22 H new ATOM 0 HE3 TRP A 34 18.958 -37.262 -28.857 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 15.169 -40.390 -28.004 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 19.348 -39.677 -28.583 1.00 41.34 H new ATOM 0 HH2 TRP A 34 17.476 -41.221 -28.161 1.00 64.00 H new ATOM 477 N GLU A 35 17.486 -31.618 -28.706 1.00 40.34 N ATOM 478 CA GLU A 35 18.448 -30.525 -28.798 1.00 41.11 C ATOM 479 C GLU A 35 17.836 -29.218 -28.303 1.00 42.14 C ATOM 480 O GLU A 35 18.518 -28.393 -27.695 1.00 14.04 O ATOM 481 CB GLU A 35 18.929 -30.362 -30.242 1.00 52.12 C ATOM 482 CG GLU A 35 17.837 -29.912 -31.200 1.00 23.45 C ATOM 483 CD GLU A 35 18.264 -30.000 -32.652 1.00 60.13 C ATOM 484 OE1 GLU A 35 19.469 -30.206 -32.905 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 17.392 -29.864 -33.536 1.00 12.51 O ATOM 0 H GLU A 35 16.645 -31.489 -29.268 1.00 40.34 H new ATOM 0 HA GLU A 35 19.300 -30.769 -28.163 1.00 41.11 H new ATOM 0 HB2 GLU A 35 19.743 -29.637 -30.265 1.00 52.12 H new ATOM 0 HB3 GLU A 35 19.337 -31.311 -30.590 1.00 52.12 H new ATOM 0 HG2 GLU A 35 16.949 -30.526 -31.048 1.00 23.45 H new ATOM 0 HG3 GLU A 35 17.557 -28.884 -30.969 1.00 23.45 H new ATOM 492 N MET A 36 16.547 -29.037 -28.570 1.00 33.20 N ATOM 493 CA MET A 36 15.843 -27.830 -28.150 1.00 3.31 C ATOM 494 C MET A 36 14.702 -28.170 -27.196 1.00 44.42 C ATOM 495 O MET A 36 13.573 -28.411 -27.624 1.00 13.52 O ATOM 496 CB MET A 36 15.298 -27.083 -29.369 1.00 25.43 C ATOM 497 CG MET A 36 16.289 -26.100 -29.971 1.00 51.42 C ATOM 498 SD MET A 36 15.593 -25.170 -31.351 1.00 3.53 S ATOM 499 CE MET A 36 16.575 -23.674 -31.280 1.00 51.10 C ATOM 0 H MET A 36 15.969 -29.709 -29.074 1.00 33.20 H new ATOM 0 HA MET A 36 16.552 -27.189 -27.626 1.00 3.31 H new ATOM 0 HB2 MET A 36 15.009 -27.808 -30.130 1.00 25.43 H new ATOM 0 HB3 MET A 36 14.394 -26.546 -29.082 1.00 25.43 H new ATOM 0 HG2 MET A 36 16.620 -25.405 -29.199 1.00 51.42 H new ATOM 0 HG3 MET A 36 17.171 -26.642 -30.311 1.00 51.42 H new ATOM 0 HE1 MET A 36 16.262 -22.996 -32.074 1.00 51.10 H new ATOM 0 HE2 MET A 36 16.433 -23.191 -30.313 1.00 51.10 H new ATOM 0 HE3 MET A 36 17.628 -23.924 -31.410 1.00 51.10 H new ATOM 509 N MET A 37 15.005 -28.189 -25.902 1.00 71.20 N ATOM 510 CA MET A 37 14.004 -28.499 -24.888 1.00 3.25 C ATOM 511 C MET A 37 13.555 -27.234 -24.163 1.00 23.34 C ATOM 512 O MET A 37 14.225 -26.762 -23.246 1.00 74.32 O ATOM 513 CB MET A 37 14.561 -29.507 -23.882 1.00 11.53 C ATOM 514 CG MET A 37 13.508 -30.078 -22.946 1.00 13.30 C ATOM 515 SD MET A 37 12.342 -31.163 -23.791 1.00 24.21 S ATOM 516 CE MET A 37 10.796 -30.322 -23.461 1.00 55.23 C ATOM 0 H MET A 37 15.935 -27.994 -25.531 1.00 71.20 H new ATOM 0 HA MET A 37 13.140 -28.936 -25.388 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.035 -30.325 -24.424 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.339 -29.025 -23.290 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.000 -30.632 -22.147 1.00 13.30 H new ATOM 0 HG3 MET A 37 12.962 -29.259 -22.477 1.00 13.30 H new ATOM 0 HE1 MET A 37 9.976 -30.874 -23.921 1.00 55.23 H new ATOM 0 HE2 MET A 37 10.636 -30.264 -22.384 1.00 55.23 H new ATOM 0 HE3 MET A 37 10.834 -29.315 -23.877 1.00 55.23 H new ATOM 526 N VAL A 38 12.416 -26.691 -24.581 1.00 42.54 N ATOM 527 CA VAL A 38 11.877 -25.482 -23.971 1.00 13.22 C ATOM 528 C VAL A 38 10.719 -25.807 -23.033 1.00 44.13 C ATOM 529 O VAL A 38 10.033 -26.814 -23.206 1.00 72.31 O ATOM 530 CB VAL A 38 11.394 -24.481 -25.037 1.00 4.42 C ATOM 531 CG1 VAL A 38 12.570 -23.952 -25.844 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.362 -25.130 -25.946 1.00 70.50 C ATOM 0 H VAL A 38 11.849 -27.070 -25.340 1.00 42.54 H new ATOM 0 HA VAL A 38 12.687 -25.029 -23.400 1.00 13.22 H new ATOM 0 HB VAL A 38 10.922 -23.638 -24.533 1.00 4.42 H new ATOM 0 HG11 VAL A 38 12.210 -23.246 -26.592 1.00 2.14 H new ATOM 0 HG12 VAL A 38 13.271 -23.449 -25.178 1.00 2.14 H new ATOM 0 HG13 VAL A 38 13.073 -24.782 -26.340 1.00 2.14 H new ATOM 0 HG21 VAL A 38 10.031 -24.409 -26.694 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.807 -25.991 -26.444 1.00 70.50 H new ATOM 0 HG23 VAL A 38 9.508 -25.455 -25.352 1.00 70.50 H new ATOM 542 N GLY A 39 10.506 -24.948 -22.043 1.00 31.04 N ATOM 543 CA GLY A 39 9.430 -25.161 -21.093 1.00 30.31 C ATOM 544 C GLY A 39 9.529 -24.246 -19.888 1.00 42.01 C ATOM 545 O GLY A 39 9.291 -24.670 -18.758 1.00 72.02 O ATOM 0 H GLY A 39 11.060 -24.107 -21.881 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.474 -24.999 -21.590 1.00 30.31 H new ATOM 0 HA3 GLY A 39 9.444 -26.199 -20.759 1.00 30.31 H new ATOM 549 N ASN A 40 9.883 -22.989 -20.130 1.00 11.25 N ATOM 550 CA ASN A 40 10.016 -22.012 -19.055 1.00 54.44 C ATOM 551 C ASN A 40 8.682 -21.328 -18.773 1.00 3.04 C ATOM 552 O ASN A 40 7.787 -21.317 -19.618 1.00 62.31 O ATOM 553 CB ASN A 40 11.072 -20.965 -19.415 1.00 63.10 C ATOM 554 CG ASN A 40 12.483 -21.513 -19.330 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.813 -22.268 -18.414 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.325 -21.134 -20.284 1.00 2.43 N ATOM 0 H ASN A 40 10.083 -22.622 -21.061 1.00 11.25 H new ATOM 0 HA ASN A 40 10.331 -22.541 -18.155 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.888 -20.600 -20.425 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.976 -20.111 -18.745 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.288 -21.470 -20.277 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.009 -20.507 -21.024 1.00 2.43 H new ATOM 563 N CYS A 41 8.555 -20.759 -17.579 1.00 51.42 N ATOM 564 CA CYS A 41 7.332 -20.073 -17.183 1.00 20.30 C ATOM 565 C CYS A 41 7.611 -18.610 -16.852 1.00 31.30 C ATOM 566 O CYS A 41 8.597 -18.290 -16.189 1.00 40.32 O ATOM 567 CB CYS A 41 6.698 -20.769 -15.977 1.00 0.44 C ATOM 568 SG CYS A 41 6.533 -22.574 -16.162 1.00 55.12 S ATOM 0 H CYS A 41 9.286 -20.760 -16.868 1.00 51.42 H new ATOM 0 HA CYS A 41 6.637 -20.111 -18.022 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.299 -20.559 -15.092 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.711 -20.341 -15.801 1.00 0.44 H new ATOM 573 N MET A 42 6.735 -17.726 -17.318 1.00 53.30 N ATOM 574 CA MET A 42 6.886 -16.297 -17.070 1.00 21.52 C ATOM 575 C MET A 42 5.612 -15.711 -16.470 1.00 20.43 C ATOM 576 O MET A 42 4.596 -16.398 -16.352 1.00 34.13 O ATOM 577 CB MET A 42 7.237 -15.566 -18.368 1.00 53.43 C ATOM 578 CG MET A 42 8.696 -15.704 -18.768 1.00 41.14 C ATOM 579 SD MET A 42 8.927 -15.723 -20.556 1.00 53.01 S ATOM 580 CE MET A 42 10.110 -17.057 -20.731 1.00 72.33 C ATOM 0 H MET A 42 5.913 -17.974 -17.869 1.00 53.30 H new ATOM 0 HA MET A 42 7.698 -16.162 -16.355 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.610 -15.951 -19.173 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.998 -14.508 -18.256 1.00 53.43 H new ATOM 0 HG2 MET A 42 9.265 -14.879 -18.341 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.100 -16.623 -18.344 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.784 -16.839 -21.559 1.00 72.33 H new ATOM 0 HE2 MET A 42 10.685 -17.156 -19.811 1.00 72.33 H new ATOM 0 HE3 MET A 42 9.581 -17.989 -20.930 1.00 72.33 H new ATOM 590 N CYS A 43 5.671 -14.438 -16.092 1.00 74.21 N ATOM 591 CA CYS A 43 4.523 -13.760 -15.505 1.00 60.30 C ATOM 592 C CYS A 43 3.506 -13.381 -16.578 1.00 73.54 C ATOM 593 O CYS A 43 3.869 -13.109 -17.722 1.00 71.21 O ATOM 594 CB CYS A 43 4.974 -12.508 -14.750 1.00 43.12 C ATOM 595 SG CYS A 43 5.875 -12.855 -13.205 1.00 54.10 S ATOM 0 H CYS A 43 6.503 -13.855 -16.182 1.00 74.21 H new ATOM 0 HA CYS A 43 4.047 -14.447 -14.805 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.611 -11.912 -15.404 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.099 -11.901 -14.519 1.00 43.12 H new ATOM 600 N GLY A 44 2.232 -13.366 -16.200 1.00 14.33 N ATOM 601 CA GLY A 44 1.183 -13.019 -17.142 1.00 44.32 C ATOM 602 C GLY A 44 -0.129 -12.694 -16.455 1.00 23.01 C ATOM 603 O GLY A 44 -0.323 -12.983 -15.273 1.00 4.13 O ATOM 0 H GLY A 44 1.907 -13.588 -15.259 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.501 -12.162 -17.736 1.00 44.32 H new ATOM 0 HA3 GLY A 44 1.032 -13.847 -17.834 1.00 44.32 H new ATOM 607 N PRO A 45 -1.056 -12.076 -17.201 1.00 71.13 N ATOM 608 CA PRO A 45 -2.371 -11.697 -16.677 1.00 61.02 C ATOM 609 C PRO A 45 -3.257 -12.908 -16.403 1.00 2.25 C ATOM 610 O PRO A 45 -3.338 -13.827 -17.217 1.00 13.31 O ATOM 611 CB PRO A 45 -2.967 -10.842 -17.798 1.00 31.32 C ATOM 612 CG PRO A 45 -2.280 -11.308 -19.036 1.00 74.25 C ATOM 613 CD PRO A 45 -0.891 -11.702 -18.616 1.00 54.25 C ATOM 0 HA PRO A 45 -2.294 -11.178 -15.721 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -4.046 -10.978 -17.869 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.791 -9.781 -17.623 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.807 -12.152 -19.481 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.251 -10.519 -19.787 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.512 -12.534 -19.210 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.187 -10.879 -18.735 1.00 54.25 H new ATOM 621 N LYS A 46 -3.919 -12.902 -15.251 1.00 25.15 N ATOM 622 CA LYS A 46 -4.801 -13.998 -14.870 1.00 20.42 C ATOM 623 C LYS A 46 -6.055 -14.017 -15.738 1.00 33.01 C ATOM 624 O LYS A 46 -6.368 -13.036 -16.411 1.00 11.24 O ATOM 625 CB LYS A 46 -5.192 -13.877 -13.395 1.00 1.45 C ATOM 626 CG LYS A 46 -6.114 -12.705 -13.105 1.00 72.24 C ATOM 627 CD LYS A 46 -5.998 -12.248 -11.660 1.00 12.44 C ATOM 628 CE LYS A 46 -6.993 -12.971 -10.766 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.441 -14.253 -10.246 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.861 -12.150 -14.565 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.261 -14.933 -15.022 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.680 -14.799 -13.080 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.288 -13.774 -12.795 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.871 -11.876 -13.770 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -7.145 -12.991 -13.315 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -4.985 -12.429 -11.300 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -6.169 -11.173 -11.602 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.265 -12.327 -9.930 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -7.907 -13.169 -11.326 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -7.164 -14.997 -10.319 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.607 -14.524 -10.805 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -6.166 -14.134 -9.250 1.00 24.24 H new ATOM 643 N ALA A 47 -6.767 -15.138 -15.718 1.00 22.23 N ATOM 644 CA ALA A 47 -7.988 -15.282 -16.502 1.00 31.14 C ATOM 645 C ALA A 47 -9.207 -15.423 -15.596 1.00 12.32 C ATOM 646 O ALA A 47 -10.338 -15.173 -16.017 1.00 44.13 O ATOM 647 CB ALA A 47 -7.878 -16.478 -17.434 1.00 35.23 C ATOM 0 H ALA A 47 -6.520 -15.960 -15.167 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.116 -14.380 -17.101 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.796 -16.574 -18.013 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.035 -16.336 -18.111 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -7.723 -17.383 -16.847 1.00 35.23 H new