USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 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 Set 1.1: A 12 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.298 K(o=-0.3,f=-3.1) USER MOD Single : A 5 MET CE :methyl -155:sc= -0.337 (180deg=-2.09) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0531 X(o=-0.053,f=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.557 F(o=-2.1,f=-0.56) USER MOD Single : A 16 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.15) USER MOD Single : A 17 ASN : amide:sc= -0.477 X(o=-0.48,f=-0.6) 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= -0.144 K(o=-0.14,f=-2.2!) USER MOD Single : A 36 MET CE :methyl -130:sc= 0 (180deg=-0.547) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.268) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 5.627 -3.818 -4.923 1.00 43.42 N ATOM 35 CA GLU A 3 6.549 -3.665 -6.042 1.00 42.31 C ATOM 36 C GLU A 3 6.717 -4.984 -6.792 1.00 32.55 C ATOM 37 O GLU A 3 7.690 -5.709 -6.586 1.00 3.34 O ATOM 38 CB GLU A 3 7.911 -3.172 -5.546 1.00 44.03 C ATOM 39 CG GLU A 3 7.862 -1.794 -4.906 1.00 44.43 C ATOM 40 CD GLU A 3 7.452 -0.711 -5.885 1.00 14.00 C ATOM 41 OE1 GLU A 3 8.134 -0.555 -6.919 1.00 60.41 O ATOM 42 OE2 GLU A 3 6.448 -0.019 -5.616 1.00 34.25 O1- ATOM 0 HA GLU A 3 6.130 -2.927 -6.726 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.305 -3.886 -4.823 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.608 -3.150 -6.384 1.00 44.03 H new ATOM 0 HG2 GLU A 3 7.160 -1.809 -4.072 1.00 44.43 H new ATOM 0 HG3 GLU A 3 8.842 -1.554 -4.494 1.00 44.43 H new ATOM 49 N CYS A 4 5.761 -5.287 -7.662 1.00 44.43 N ATOM 50 CA CYS A 4 5.799 -6.518 -8.444 1.00 43.44 C ATOM 51 C CYS A 4 6.282 -6.245 -9.865 1.00 13.12 C ATOM 52 O CYS A 4 6.683 -5.128 -10.191 1.00 11.42 O ATOM 53 CB CYS A 4 4.415 -7.167 -8.480 1.00 71.32 C ATOM 54 SG CYS A 4 3.127 -6.132 -9.247 1.00 14.43 S ATOM 0 H CYS A 4 4.949 -4.697 -7.844 1.00 44.43 H new ATOM 0 HA CYS A 4 6.501 -7.201 -7.966 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.481 -8.109 -9.025 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.112 -7.409 -7.461 1.00 71.32 H new ATOM 59 N MET A 5 6.242 -7.274 -10.705 1.00 53.43 N ATOM 60 CA MET A 5 6.673 -7.144 -12.093 1.00 64.25 C ATOM 61 C MET A 5 5.535 -7.480 -13.050 1.00 74.04 C ATOM 62 O MET A 5 4.535 -8.080 -12.656 1.00 44.04 O ATOM 63 CB MET A 5 7.870 -8.059 -12.363 1.00 61.24 C ATOM 64 CG MET A 5 8.960 -7.962 -11.309 1.00 34.21 C ATOM 65 SD MET A 5 10.315 -9.113 -11.603 1.00 40.45 S ATOM 66 CE MET A 5 9.474 -10.683 -11.415 1.00 11.32 C ATOM 0 H MET A 5 5.916 -8.206 -10.450 1.00 53.43 H new ATOM 0 HA MET A 5 6.970 -6.109 -12.261 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.522 -9.091 -12.420 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.294 -7.811 -13.336 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.351 -6.945 -11.289 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.529 -8.158 -10.327 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.194 -11.449 -11.126 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.708 -10.596 -10.644 1.00 11.32 H new ATOM 0 HE3 MET A 5 9.008 -10.961 -12.360 1.00 11.32 H new ATOM 76 N THR A 6 5.693 -7.089 -14.311 1.00 41.24 N ATOM 77 CA THR A 6 4.678 -7.347 -15.324 1.00 50.54 C ATOM 78 C THR A 6 4.997 -8.612 -16.112 1.00 3.51 C ATOM 79 O THR A 6 6.023 -9.255 -15.886 1.00 45.04 O ATOM 80 CB THR A 6 4.548 -6.166 -16.304 1.00 32.04 C ATOM 81 OG1 THR A 6 5.846 -5.657 -16.632 1.00 72.12 O ATOM 82 CG2 THR A 6 3.700 -5.055 -15.702 1.00 74.52 C ATOM 0 H THR A 6 6.515 -6.592 -14.655 1.00 41.24 H new ATOM 0 HA THR A 6 3.733 -7.478 -14.797 1.00 50.54 H new ATOM 0 HB THR A 6 4.059 -6.525 -17.210 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.755 -4.907 -17.257 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.622 -4.232 -16.412 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.704 -5.438 -15.479 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.166 -4.699 -14.783 1.00 74.52 H new ATOM 90 N ASP A 7 4.113 -8.966 -17.038 1.00 50.52 N ATOM 91 CA ASP A 7 4.302 -10.155 -17.862 1.00 45.45 C ATOM 92 C ASP A 7 5.493 -9.983 -18.799 1.00 74.12 C ATOM 93 O ASP A 7 5.826 -8.869 -19.200 1.00 42.33 O ATOM 94 CB ASP A 7 3.038 -10.445 -18.672 1.00 52.12 C ATOM 95 CG ASP A 7 2.759 -9.377 -19.712 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.264 -9.509 -20.846 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 2.035 -8.412 -19.392 1.00 31.12 O ATOM 0 H ASP A 7 3.258 -8.447 -17.237 1.00 50.52 H new ATOM 0 HA ASP A 7 4.502 -10.998 -17.200 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.140 -11.411 -19.166 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.186 -10.521 -17.996 1.00 52.12 H new ATOM 102 N GLY A 8 6.135 -11.096 -19.142 1.00 25.13 N ATOM 103 CA GLY A 8 7.283 -11.048 -20.027 1.00 32.31 C ATOM 104 C GLY A 8 8.591 -11.267 -19.293 1.00 51.44 C ATOM 105 O GLY A 8 9.607 -11.600 -19.904 1.00 71.21 O ATOM 0 H GLY A 8 5.880 -12.030 -18.822 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.173 -11.807 -20.801 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.310 -10.081 -20.530 1.00 32.31 H new ATOM 109 N THR A 9 8.568 -11.079 -17.977 1.00 2.55 N ATOM 110 CA THR A 9 9.761 -11.255 -17.159 1.00 54.50 C ATOM 111 C THR A 9 9.808 -12.651 -16.549 1.00 5.11 C ATOM 112 O THR A 9 8.847 -13.099 -15.923 1.00 64.31 O ATOM 113 CB THR A 9 9.826 -10.211 -16.029 1.00 71.32 C ATOM 114 OG1 THR A 9 9.848 -8.890 -16.582 1.00 70.11 O ATOM 115 CG2 THR A 9 11.059 -10.425 -15.163 1.00 54.00 C ATOM 0 H THR A 9 7.736 -10.805 -17.455 1.00 2.55 H new ATOM 0 HA THR A 9 10.619 -11.120 -17.818 1.00 54.50 H new ATOM 0 HB THR A 9 8.940 -10.328 -15.406 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.888 -8.232 -15.857 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.083 -9.675 -14.372 1.00 54.00 H new ATOM 0 HG22 THR A 9 11.024 -11.420 -14.719 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.955 -10.333 -15.777 1.00 54.00 H new ATOM 123 N VAL A 10 10.932 -13.336 -16.736 1.00 35.44 N ATOM 124 CA VAL A 10 11.105 -14.681 -16.203 1.00 45.31 C ATOM 125 C VAL A 10 10.783 -14.728 -14.713 1.00 44.22 C ATOM 126 O VAL A 10 11.174 -13.841 -13.954 1.00 62.21 O ATOM 127 CB VAL A 10 12.542 -15.192 -16.422 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.711 -16.583 -15.832 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.888 -15.186 -17.903 1.00 51.34 C ATOM 0 H VAL A 10 11.736 -12.981 -17.253 1.00 35.44 H new ATOM 0 HA VAL A 10 10.412 -15.326 -16.743 1.00 45.31 H new ATOM 0 HB VAL A 10 13.230 -14.521 -15.908 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.732 -16.926 -15.997 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.507 -16.552 -14.762 1.00 62.50 H new ATOM 0 HG13 VAL A 10 12.015 -17.270 -16.314 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.906 -15.550 -18.040 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.196 -15.834 -18.441 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.810 -14.170 -18.291 1.00 51.34 H new ATOM 139 N CYS A 11 10.068 -15.769 -14.300 1.00 12.15 N ATOM 140 CA CYS A 11 9.691 -15.932 -12.902 1.00 30.32 C ATOM 141 C CYS A 11 9.739 -17.402 -12.494 1.00 10.33 C ATOM 142 O CYS A 11 9.606 -18.295 -13.333 1.00 15.02 O ATOM 143 CB CYS A 11 8.290 -15.370 -12.660 1.00 15.03 C ATOM 144 SG CYS A 11 6.951 -16.373 -13.380 1.00 63.14 S ATOM 0 H CYS A 11 9.738 -16.513 -14.915 1.00 12.15 H new ATOM 0 HA CYS A 11 10.406 -15.380 -12.292 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.126 -15.282 -11.586 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.238 -14.363 -13.074 1.00 15.03 H new ATOM 149 N TYR A 12 9.929 -17.646 -11.202 1.00 44.13 N ATOM 150 CA TYR A 12 9.997 -19.007 -10.683 1.00 0.11 C ATOM 151 C TYR A 12 9.221 -19.130 -9.375 1.00 74.21 C ATOM 152 O TYR A 12 9.353 -18.293 -8.481 1.00 1.51 O ATOM 153 CB TYR A 12 11.453 -19.422 -10.467 1.00 24.32 C ATOM 154 CG TYR A 12 12.053 -20.161 -11.641 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.812 -21.517 -11.830 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.860 -19.505 -12.563 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.359 -22.196 -12.901 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.410 -20.177 -13.637 1.00 2.34 C ATOM 159 CZ TYR A 12 13.156 -21.522 -13.802 1.00 4.11 C ATOM 160 OH TYR A 12 13.702 -22.196 -14.871 1.00 13.10 O ATOM 0 H TYR A 12 10.039 -16.919 -10.495 1.00 44.13 H new ATOM 0 HA TYR A 12 9.543 -19.672 -11.418 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.049 -18.532 -10.266 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.514 -20.054 -9.581 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.187 -22.048 -11.128 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.061 -18.451 -12.437 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.163 -23.250 -13.032 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.036 -19.652 -14.344 1.00 2.34 H new ATOM 0 HH TYR A 12 14.236 -21.576 -15.410 1.00 13.10 H new ATOM 170 N ILE A 13 8.414 -20.180 -9.271 1.00 52.31 N ATOM 171 CA ILE A 13 7.619 -20.415 -8.071 1.00 74.23 C ATOM 172 C ILE A 13 8.510 -20.695 -6.866 1.00 32.24 C ATOM 173 O ILE A 13 8.105 -20.496 -5.721 1.00 73.10 O ATOM 174 CB ILE A 13 6.648 -21.595 -8.262 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.866 -21.435 -9.568 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.697 -21.696 -7.078 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.083 -20.143 -9.649 1.00 42.45 C ATOM 0 H ILE A 13 8.293 -20.881 -10.002 1.00 52.31 H new ATOM 0 HA ILE A 13 7.044 -19.507 -7.891 1.00 74.23 H new ATOM 0 HB ILE A 13 7.227 -22.517 -8.318 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.561 -21.482 -10.406 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.179 -22.274 -9.676 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.017 -22.535 -7.228 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.270 -21.852 -6.164 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.122 -20.774 -6.993 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.554 -20.097 -10.601 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.363 -20.102 -8.831 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.767 -19.298 -9.573 1.00 42.45 H new ATOM 189 N HIS A 14 9.728 -21.155 -7.133 1.00 72.23 N ATOM 190 CA HIS A 14 10.680 -21.461 -6.070 1.00 63.03 C ATOM 191 C HIS A 14 11.805 -20.431 -6.036 1.00 52.10 C ATOM 192 O HIS A 14 12.949 -20.758 -5.723 1.00 74.11 O ATOM 193 CB HIS A 14 11.259 -22.862 -6.261 1.00 43.14 C ATOM 194 CG HIS A 14 11.648 -23.531 -4.979 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.890 -24.091 -4.769 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.951 -23.724 -3.834 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.940 -24.603 -3.552 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.776 -24.392 -2.964 1.00 60.40 N ATOM 0 H HIS A 14 10.079 -21.324 -8.076 1.00 72.23 H new ATOM 0 HA HIS A 14 10.149 -21.424 -5.119 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.525 -23.482 -6.776 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.134 -22.799 -6.908 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.936 -23.411 -3.641 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.788 -25.108 -3.113 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.530 -24.679 -2.017 1.00 60.40 H new ATOM 206 N ASN A 15 11.472 -19.186 -6.363 1.00 40.24 N ATOM 207 CA ASN A 15 12.457 -18.110 -6.372 1.00 62.35 C ATOM 208 C ASN A 15 11.958 -16.911 -5.571 1.00 0.52 C ATOM 209 O ASN A 15 12.475 -15.802 -5.707 1.00 14.32 O ATOM 210 CB ASN A 15 12.764 -17.685 -7.810 1.00 12.34 C ATOM 211 CG ASN A 15 13.923 -18.459 -8.407 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.766 -19.773 -8.510 1.00 12.12 O flip ATOM 213 ND2 ASN A 15 14.949 -17.882 -8.769 1.00 4.23 N flip ATOM 0 H ASN A 15 10.529 -18.898 -6.625 1.00 40.24 H new ATOM 0 HA ASN A 15 13.370 -18.481 -5.907 1.00 62.35 H new ATOM 0 HB2 ASN A 15 11.877 -17.832 -8.426 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.994 -16.620 -7.830 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.026 -16.870 -8.671 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.721 -18.416 -9.167 1.00 4.23 H new ATOM 220 N HIS A 16 10.951 -17.143 -4.735 1.00 21.53 N ATOM 221 CA HIS A 16 10.384 -16.082 -3.909 1.00 5.04 C ATOM 222 C HIS A 16 10.014 -14.871 -4.760 1.00 15.21 C ATOM 223 O HIS A 16 10.052 -13.735 -4.289 1.00 64.14 O ATOM 224 CB HIS A 16 11.374 -15.671 -2.819 1.00 42.54 C ATOM 225 CG HIS A 16 11.502 -16.677 -1.716 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.417 -17.187 -1.034 1.00 35.22 N ATOM 227 CD2 HIS A 16 12.594 -17.268 -1.180 1.00 2.23 C ATOM 228 CE1 HIS A 16 10.838 -18.048 -0.124 1.00 40.44 C ATOM 229 NE2 HIS A 16 12.156 -18.115 -0.192 1.00 23.44 N ATOM 0 H HIS A 16 10.511 -18.055 -4.611 1.00 21.53 H new ATOM 0 HA HIS A 16 9.478 -16.465 -3.440 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.353 -15.512 -3.270 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.060 -14.717 -2.395 1.00 42.54 H new ATOM 0 HD2 HIS A 16 13.620 -17.104 -1.474 1.00 2.23 H new ATOM 0 HE1 HIS A 16 10.211 -18.602 0.559 1.00 40.44 H new ATOM 0 HE2 HIS A 16 12.751 -18.701 0.394 1.00 23.44 H new ATOM 237 N ASN A 17 9.658 -15.122 -6.016 1.00 3.14 N ATOM 238 CA ASN A 17 9.283 -14.051 -6.932 1.00 11.04 C ATOM 239 C ASN A 17 7.794 -13.740 -6.825 1.00 52.30 C ATOM 240 O ASN A 17 6.953 -14.629 -6.953 1.00 63.50 O ATOM 241 CB ASN A 17 9.632 -14.439 -8.371 1.00 51.01 C ATOM 242 CG ASN A 17 11.068 -14.106 -8.728 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.808 -14.955 -9.227 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.469 -12.867 -8.472 1.00 35.03 N ATOM 0 H ASN A 17 9.621 -16.057 -6.422 1.00 3.14 H new ATOM 0 HA ASN A 17 9.843 -13.157 -6.656 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.465 -15.508 -8.507 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.961 -13.922 -9.057 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.425 -12.585 -8.689 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.821 -12.197 -8.058 1.00 35.03 H new ATOM 251 N ASP A 18 7.477 -12.472 -6.591 1.00 51.43 N ATOM 252 CA ASP A 18 6.089 -12.041 -6.467 1.00 64.53 C ATOM 253 C ASP A 18 5.668 -11.211 -7.675 1.00 73.24 C ATOM 254 O ASP A 18 6.092 -10.065 -7.832 1.00 50.11 O ATOM 255 CB ASP A 18 5.895 -11.232 -5.184 1.00 73.32 C ATOM 256 CG ASP A 18 6.593 -11.860 -3.993 1.00 14.45 C ATOM 257 OD1 ASP A 18 6.409 -13.075 -3.768 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 7.326 -11.137 -3.286 1.00 55.02 O ATOM 0 H ASP A 18 8.162 -11.724 -6.483 1.00 51.43 H new ATOM 0 HA ASP A 18 5.461 -12.931 -6.423 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.276 -10.222 -5.334 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.830 -11.143 -4.972 1.00 73.32 H new ATOM 263 N CYS A 19 4.832 -11.794 -8.526 1.00 75.22 N ATOM 264 CA CYS A 19 4.355 -11.109 -9.722 1.00 73.43 C ATOM 265 C CYS A 19 2.857 -10.836 -9.630 1.00 20.43 C ATOM 266 O CYS A 19 2.070 -11.723 -9.296 1.00 74.30 O ATOM 267 CB CYS A 19 4.656 -11.945 -10.968 1.00 30.41 C ATOM 268 SG CYS A 19 6.192 -11.473 -11.826 1.00 52.10 S ATOM 0 H CYS A 19 4.470 -12.740 -8.410 1.00 75.22 H new ATOM 0 HA CYS A 19 4.877 -10.155 -9.797 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.720 -12.995 -10.681 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.821 -11.855 -11.663 1.00 30.41 H new ATOM 273 N CYS A 20 2.468 -9.600 -9.928 1.00 50.11 N ATOM 274 CA CYS A 20 1.064 -9.207 -9.879 1.00 31.34 C ATOM 275 C CYS A 20 0.202 -10.168 -10.692 1.00 20.44 C ATOM 276 O CYS A 20 -0.976 -10.362 -10.396 1.00 3.33 O ATOM 277 CB CYS A 20 0.894 -7.780 -10.406 1.00 2.50 C ATOM 278 SG CYS A 20 1.042 -6.492 -9.127 1.00 3.24 S ATOM 0 H CYS A 20 3.105 -8.854 -10.206 1.00 50.11 H new ATOM 0 HA CYS A 20 0.737 -9.245 -8.840 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.642 -7.598 -11.178 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.083 -7.694 -10.882 1.00 2.50 H new ATOM 283 N GLY A 21 0.799 -10.768 -11.717 1.00 4.05 N ATOM 284 CA GLY A 21 0.071 -11.700 -12.556 1.00 14.51 C ATOM 285 C GLY A 21 0.399 -13.146 -12.238 1.00 60.30 C ATOM 286 O GLY A 21 1.262 -13.423 -11.406 1.00 2.41 O ATOM 0 H GLY A 21 1.774 -10.625 -11.981 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.999 -11.537 -12.430 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.303 -11.500 -13.602 1.00 14.51 H new ATOM 290 N SER A 22 -0.292 -14.068 -12.899 1.00 34.21 N ATOM 291 CA SER A 22 -0.073 -15.492 -12.678 1.00 13.24 C ATOM 292 C SER A 22 0.879 -16.065 -13.723 1.00 33.30 C ATOM 293 O SER A 22 0.759 -15.775 -14.914 1.00 11.40 O ATOM 294 CB SER A 22 -1.404 -16.247 -12.715 1.00 62.32 C ATOM 295 OG SER A 22 -1.866 -16.532 -11.406 1.00 63.51 O ATOM 0 H SER A 22 -1.009 -13.854 -13.593 1.00 34.21 H new ATOM 0 HA SER A 22 0.379 -15.616 -11.694 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.148 -15.653 -13.245 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.283 -17.176 -13.272 1.00 62.32 H new ATOM 0 HG SER A 22 -2.718 -17.013 -11.457 1.00 63.51 H new ATOM 301 N CYS A 23 1.826 -16.880 -13.270 1.00 2.02 N ATOM 302 CA CYS A 23 2.800 -17.494 -14.164 1.00 53.42 C ATOM 303 C CYS A 23 2.136 -18.539 -15.056 1.00 53.25 C ATOM 304 O CYS A 23 1.434 -19.428 -14.573 1.00 73.54 O ATOM 305 CB CYS A 23 3.928 -18.138 -13.357 1.00 75.30 C ATOM 306 SG CYS A 23 5.171 -16.958 -12.741 1.00 34.41 S ATOM 0 H CYS A 23 1.939 -17.131 -12.288 1.00 2.02 H new ATOM 0 HA CYS A 23 3.217 -16.713 -14.799 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.496 -18.669 -12.509 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.426 -18.882 -13.979 1.00 75.30 H new ATOM 311 N LEU A 24 2.364 -18.425 -16.360 1.00 23.14 N ATOM 312 CA LEU A 24 1.789 -19.360 -17.321 1.00 53.44 C ATOM 313 C LEU A 24 2.881 -20.173 -18.010 1.00 2.44 C ATOM 314 O LEU A 24 3.667 -19.639 -18.793 1.00 53.31 O ATOM 315 CB LEU A 24 0.964 -18.606 -18.365 1.00 12.13 C ATOM 316 CG LEU A 24 -0.367 -18.030 -17.880 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.058 -17.265 -19.000 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.268 -19.137 -17.353 1.00 1.12 C ATOM 0 H LEU A 24 2.942 -17.695 -16.776 1.00 23.14 H new ATOM 0 HA LEU A 24 1.138 -20.046 -16.779 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.570 -17.789 -18.756 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.763 -19.281 -19.197 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.164 -17.336 -17.065 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.003 -16.862 -18.636 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.418 -16.447 -19.330 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.248 -17.937 -19.837 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.210 -18.708 -17.012 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.463 -19.857 -18.148 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.777 -19.641 -16.520 1.00 1.12 H new ATOM 330 N CYS A 25 2.921 -21.468 -17.715 1.00 10.23 N ATOM 331 CA CYS A 25 3.915 -22.357 -18.306 1.00 73.45 C ATOM 332 C CYS A 25 3.449 -22.861 -19.668 1.00 14.21 C ATOM 333 O CYS A 25 2.335 -23.365 -19.808 1.00 1.11 O ATOM 334 CB CYS A 25 4.188 -23.541 -17.376 1.00 10.14 C ATOM 335 SG CYS A 25 4.555 -23.067 -15.656 1.00 23.30 S ATOM 0 H CYS A 25 2.277 -21.926 -17.070 1.00 10.23 H new ATOM 0 HA CYS A 25 4.837 -21.793 -18.443 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.321 -24.202 -17.382 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.028 -24.113 -17.771 1.00 10.14 H new ATOM 340 N SER A 26 4.312 -22.724 -20.671 1.00 61.13 N ATOM 341 CA SER A 26 3.989 -23.163 -22.023 1.00 53.35 C ATOM 342 C SER A 26 4.273 -24.654 -22.193 1.00 42.00 C ATOM 343 O SER A 26 5.291 -25.159 -21.723 1.00 34.25 O ATOM 344 CB SER A 26 4.791 -22.360 -23.048 1.00 42.23 C ATOM 345 OG SER A 26 4.075 -22.223 -24.263 1.00 32.23 O ATOM 0 H SER A 26 5.240 -22.312 -20.572 1.00 61.13 H new ATOM 0 HA SER A 26 2.925 -22.992 -22.190 1.00 53.35 H new ATOM 0 HB2 SER A 26 5.019 -21.374 -22.644 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.743 -22.855 -23.238 1.00 42.23 H new ATOM 0 HG SER A 26 4.609 -21.704 -24.901 1.00 32.23 H new ATOM 351 N ASN A 27 3.365 -25.348 -22.868 1.00 31.55 N ATOM 352 CA ASN A 27 3.515 -26.781 -23.101 1.00 65.22 C ATOM 353 C ASN A 27 4.124 -27.048 -24.473 1.00 62.51 C ATOM 354 O ASN A 27 3.885 -28.093 -25.077 1.00 34.41 O ATOM 355 CB ASN A 27 2.160 -27.483 -22.985 1.00 75.12 C ATOM 356 CG ASN A 27 1.292 -27.268 -24.209 1.00 35.42 C ATOM 357 OD1 ASN A 27 1.064 -26.134 -24.631 1.00 52.13 O ATOM 358 ND2 ASN A 27 0.801 -28.358 -24.786 1.00 23.40 N ATOM 0 H ASN A 27 2.517 -24.943 -23.264 1.00 31.55 H new ATOM 0 HA ASN A 27 4.188 -27.179 -22.341 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.319 -28.551 -22.838 1.00 75.12 H new ATOM 0 HB3 ASN A 27 1.637 -27.114 -22.103 1.00 75.12 H new ATOM 0 HD21 ASN A 27 0.209 -28.275 -25.613 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.016 -29.279 -24.403 1.00 23.40 H new ATOM 365 N GLY A 28 4.913 -26.096 -24.961 1.00 2.33 N ATOM 366 CA GLY A 28 5.544 -26.246 -26.259 1.00 41.52 C ATOM 367 C GLY A 28 6.301 -27.553 -26.387 1.00 61.33 C ATOM 368 O GLY A 28 6.543 -28.254 -25.404 1.00 15.32 O ATOM 0 H GLY A 28 5.127 -25.222 -24.480 1.00 2.33 H new ATOM 0 HA2 GLY A 28 4.783 -26.192 -27.038 1.00 41.52 H new ATOM 0 HA3 GLY A 28 6.229 -25.415 -26.425 1.00 41.52 H new ATOM 372 N PRO A 29 6.687 -27.900 -27.623 1.00 41.02 N ATOM 373 CA PRO A 29 7.426 -29.135 -27.906 1.00 51.22 C ATOM 374 C PRO A 29 8.851 -29.094 -27.366 1.00 63.10 C ATOM 375 O PRO A 29 9.548 -28.088 -27.504 1.00 3.53 O ATOM 376 CB PRO A 29 7.435 -29.200 -29.435 1.00 54.41 C ATOM 377 CG PRO A 29 7.293 -27.784 -29.877 1.00 21.41 C ATOM 378 CD PRO A 29 6.434 -27.112 -28.842 1.00 14.13 C ATOM 0 HA PRO A 29 6.967 -30.003 -27.432 1.00 51.22 H new ATOM 0 HB2 PRO A 29 8.361 -29.640 -29.807 1.00 54.41 H new ATOM 0 HB3 PRO A 29 6.617 -29.815 -29.810 1.00 54.41 H new ATOM 0 HG2 PRO A 29 8.266 -27.299 -29.951 1.00 21.41 H new ATOM 0 HG3 PRO A 29 6.832 -27.727 -30.863 1.00 21.41 H new ATOM 0 HD2 PRO A 29 6.710 -26.066 -28.709 1.00 14.13 H new ATOM 0 HD3 PRO A 29 5.380 -27.131 -29.121 1.00 14.13 H new ATOM 386 N ILE A 30 9.278 -30.192 -26.753 1.00 1.03 N ATOM 387 CA ILE A 30 10.622 -30.281 -26.195 1.00 72.23 C ATOM 388 C ILE A 30 11.436 -31.366 -26.892 1.00 24.03 C ATOM 389 O ILE A 30 11.349 -32.542 -26.543 1.00 12.53 O ATOM 390 CB ILE A 30 10.585 -30.575 -24.683 1.00 62.41 C ATOM 391 CG1 ILE A 30 9.614 -29.624 -23.980 1.00 43.43 C ATOM 392 CG2 ILE A 30 11.979 -30.456 -24.086 1.00 74.31 C ATOM 393 CD1 ILE A 30 10.028 -28.171 -24.061 1.00 21.22 C ATOM 0 H ILE A 30 8.713 -31.032 -26.630 1.00 1.03 H new ATOM 0 HA ILE A 30 11.096 -29.313 -26.358 1.00 72.23 H new ATOM 0 HB ILE A 30 10.234 -31.596 -24.535 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.624 -29.737 -24.421 1.00 43.43 H new ATOM 0 HG13 ILE A 30 9.530 -29.912 -22.932 1.00 43.43 H new ATOM 0 HG21 ILE A 30 11.936 -30.667 -23.017 1.00 74.31 H new ATOM 0 HG22 ILE A 30 12.644 -31.171 -24.570 1.00 74.31 H new ATOM 0 HG23 ILE A 30 12.357 -29.445 -24.242 1.00 74.31 H new ATOM 0 HD11 ILE A 30 9.294 -27.554 -23.542 1.00 21.22 H new ATOM 0 HD12 ILE A 30 11.004 -28.044 -23.594 1.00 21.22 H new ATOM 0 HD13 ILE A 30 10.084 -27.866 -25.106 1.00 21.22 H new ATOM 405 N ALA A 31 12.229 -30.960 -27.878 1.00 23.24 N ATOM 406 CA ALA A 31 13.063 -31.896 -28.622 1.00 22.04 C ATOM 407 C ALA A 31 14.542 -31.659 -28.339 1.00 72.14 C ATOM 408 O ALA A 31 15.332 -32.602 -28.286 1.00 23.52 O ATOM 409 CB ALA A 31 12.783 -31.781 -30.114 1.00 20.13 C ATOM 0 H ALA A 31 12.311 -29.989 -28.180 1.00 23.24 H new ATOM 0 HA ALA A 31 12.815 -32.905 -28.294 1.00 22.04 H new ATOM 0 HB1 ALA A 31 13.413 -32.485 -30.658 1.00 20.13 H new ATOM 0 HB2 ALA A 31 11.734 -32.008 -30.306 1.00 20.13 H new ATOM 0 HB3 ALA A 31 13.001 -30.767 -30.448 1.00 20.13 H new ATOM 415 N ARG A 32 14.910 -30.395 -28.159 1.00 62.12 N ATOM 416 CA ARG A 32 16.296 -30.034 -27.883 1.00 71.31 C ATOM 417 C ARG A 32 16.369 -28.871 -26.899 1.00 42.31 C ATOM 418 O ARG A 32 16.684 -27.737 -27.262 1.00 65.23 O ATOM 419 CB ARG A 32 17.017 -29.665 -29.181 1.00 15.41 C ATOM 420 CG ARG A 32 16.248 -28.679 -30.045 1.00 13.51 C ATOM 421 CD ARG A 32 17.187 -27.806 -30.863 1.00 70.12 C ATOM 422 NE ARG A 32 17.510 -28.409 -32.153 1.00 12.22 N ATOM 423 CZ ARG A 32 16.629 -28.560 -33.135 1.00 14.15 C ATOM 424 NH1 ARG A 32 15.376 -28.154 -32.976 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 16.999 -29.118 -34.281 1.00 14.44 N ATOM 0 H ARG A 32 14.268 -29.603 -28.199 1.00 62.12 H new ATOM 0 HA ARG A 32 16.788 -30.897 -27.435 1.00 71.31 H new ATOM 0 HB2 ARG A 32 17.991 -29.240 -28.938 1.00 15.41 H new ATOM 0 HB3 ARG A 32 17.200 -30.573 -29.756 1.00 15.41 H new ATOM 0 HG2 ARG A 32 15.580 -29.223 -30.713 1.00 13.51 H new ATOM 0 HG3 ARG A 32 15.623 -28.049 -29.412 1.00 13.51 H new ATOM 0 HD2 ARG A 32 16.727 -26.831 -31.024 1.00 70.12 H new ATOM 0 HD3 ARG A 32 18.106 -27.637 -30.302 1.00 70.12 H new ATOM 0 HE ARG A 32 18.465 -28.732 -32.308 1.00 12.22 H new ATOM 0 HH11 ARG A 32 15.087 -27.724 -32.097 1.00 73.00 H new ATOM 0 HH12 ARG A 32 14.702 -28.272 -33.732 1.00 73.00 H new ATOM 0 HH21 ARG A 32 17.961 -29.432 -34.408 1.00 14.44 H new ATOM 0 HH22 ARG A 32 16.321 -29.233 -35.034 1.00 14.44 H new ATOM 439 N PRO A 33 16.070 -29.156 -25.622 1.00 32.23 N ATOM 440 CA PRO A 33 16.095 -28.146 -24.560 1.00 2.14 C ATOM 441 C PRO A 33 17.511 -27.687 -24.229 1.00 14.55 C ATOM 442 O PRO A 33 17.705 -26.646 -23.603 1.00 74.31 O ATOM 443 CB PRO A 33 15.475 -28.874 -23.364 1.00 35.14 C ATOM 444 CG PRO A 33 15.734 -30.318 -23.625 1.00 24.00 C ATOM 445 CD PRO A 33 15.686 -30.485 -25.119 1.00 4.22 C ATOM 0 HA PRO A 33 15.563 -27.239 -24.847 1.00 2.14 H new ATOM 0 HB2 PRO A 33 15.929 -28.553 -22.426 1.00 35.14 H new ATOM 0 HB3 PRO A 33 14.407 -28.671 -23.287 1.00 35.14 H new ATOM 0 HG2 PRO A 33 16.705 -30.618 -23.230 1.00 24.00 H new ATOM 0 HG3 PRO A 33 14.985 -30.943 -23.138 1.00 24.00 H new ATOM 0 HD2 PRO A 33 16.375 -31.258 -25.459 1.00 4.22 H new ATOM 0 HD3 PRO A 33 14.691 -30.772 -25.460 1.00 4.22 H new ATOM 453 N TRP A 34 18.496 -28.471 -24.654 1.00 33.05 N ATOM 454 CA TRP A 34 19.894 -28.144 -24.402 1.00 31.33 C ATOM 455 C TRP A 34 20.322 -26.924 -25.210 1.00 21.13 C ATOM 456 O TRP A 34 21.208 -26.175 -24.798 1.00 23.32 O ATOM 457 CB TRP A 34 20.788 -29.337 -24.746 1.00 2.20 C ATOM 458 CG TRP A 34 20.825 -30.380 -23.670 1.00 14.43 C ATOM 459 CD1 TRP A 34 19.771 -31.115 -23.205 1.00 52.20 C ATOM 460 CD2 TRP A 34 21.971 -30.804 -22.925 1.00 55.22 C ATOM 461 NE1 TRP A 34 20.194 -31.970 -22.216 1.00 22.22 N ATOM 462 CE2 TRP A 34 21.540 -31.799 -22.026 1.00 1.31 C ATOM 463 CE3 TRP A 34 23.321 -30.440 -22.931 1.00 20.21 C ATOM 464 CZ2 TRP A 34 22.411 -32.431 -21.143 1.00 51.34 C ATOM 465 CZ3 TRP A 34 24.184 -31.069 -22.054 1.00 41.34 C ATOM 466 CH2 TRP A 34 23.726 -32.056 -21.170 1.00 64.00 C ATOM 0 H TRP A 34 18.352 -29.337 -25.174 1.00 33.05 H new ATOM 0 HA TRP A 34 20.001 -27.911 -23.343 1.00 31.33 H new ATOM 0 HB2 TRP A 34 20.435 -29.792 -25.671 1.00 2.20 H new ATOM 0 HB3 TRP A 34 21.801 -28.981 -24.932 1.00 2.20 H new ATOM 0 HD1 TRP A 34 18.755 -31.036 -23.562 1.00 52.20 H new ATOM 0 HE1 TRP A 34 19.602 -32.626 -21.706 1.00 22.22 H new ATOM 0 HE3 TRP A 34 23.683 -29.681 -23.609 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 22.061 -33.191 -20.460 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 25.229 -30.796 -22.050 1.00 41.34 H new ATOM 0 HH2 TRP A 34 24.425 -32.530 -20.497 1.00 64.00 H new ATOM 477 N GLU A 35 19.687 -26.729 -26.361 1.00 40.34 N ATOM 478 CA GLU A 35 20.004 -25.598 -27.227 1.00 41.11 C ATOM 479 C GLU A 35 19.000 -24.466 -27.032 1.00 42.14 C ATOM 480 O GLU A 35 19.341 -23.290 -27.161 1.00 14.04 O ATOM 481 CB GLU A 35 20.015 -26.037 -28.693 1.00 52.12 C ATOM 482 CG GLU A 35 21.179 -26.949 -29.045 1.00 23.45 C ATOM 483 CD GLU A 35 21.121 -27.440 -30.479 1.00 60.13 C ATOM 484 OE1 GLU A 35 20.207 -27.014 -31.216 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 21.991 -28.248 -30.864 1.00 12.51 O ATOM 0 H GLU A 35 18.950 -27.339 -26.716 1.00 40.34 H new ATOM 0 HA GLU A 35 20.995 -25.233 -26.957 1.00 41.11 H new ATOM 0 HB2 GLU A 35 19.080 -26.551 -28.917 1.00 52.12 H new ATOM 0 HB3 GLU A 35 20.052 -25.152 -29.329 1.00 52.12 H new ATOM 0 HG2 GLU A 35 22.116 -26.415 -28.885 1.00 23.45 H new ATOM 0 HG3 GLU A 35 21.181 -27.806 -28.371 1.00 23.45 H new ATOM 492 N MET A 36 17.760 -24.829 -26.720 1.00 33.20 N ATOM 493 CA MET A 36 16.706 -23.844 -26.506 1.00 3.31 C ATOM 494 C MET A 36 15.656 -24.374 -25.534 1.00 44.42 C ATOM 495 O MET A 36 14.844 -25.227 -25.889 1.00 13.52 O ATOM 496 CB MET A 36 16.047 -23.474 -27.837 1.00 25.43 C ATOM 497 CG MET A 36 15.698 -24.678 -28.697 1.00 51.42 C ATOM 498 SD MET A 36 15.066 -24.212 -30.319 1.00 3.53 S ATOM 499 CE MET A 36 16.594 -23.903 -31.202 1.00 51.10 C ATOM 0 H MET A 36 17.461 -25.798 -26.610 1.00 33.20 H new ATOM 0 HA MET A 36 17.158 -22.952 -26.073 1.00 3.31 H new ATOM 0 HB2 MET A 36 15.139 -22.905 -27.638 1.00 25.43 H new ATOM 0 HB3 MET A 36 16.717 -22.821 -28.396 1.00 25.43 H new ATOM 0 HG2 MET A 36 16.584 -25.300 -28.822 1.00 51.42 H new ATOM 0 HG3 MET A 36 14.953 -25.284 -28.182 1.00 51.42 H new ATOM 0 HE1 MET A 36 16.538 -22.934 -31.699 1.00 51.10 H new ATOM 0 HE2 MET A 36 17.427 -23.902 -30.499 1.00 51.10 H new ATOM 0 HE3 MET A 36 16.748 -24.684 -31.946 1.00 51.10 H new ATOM 509 N MET A 37 15.679 -23.861 -24.309 1.00 71.20 N ATOM 510 CA MET A 37 14.728 -24.282 -23.286 1.00 3.25 C ATOM 511 C MET A 37 13.414 -23.520 -23.419 1.00 23.34 C ATOM 512 O MET A 37 13.274 -22.409 -22.907 1.00 74.32 O ATOM 513 CB MET A 37 15.317 -24.067 -21.891 1.00 11.53 C ATOM 514 CG MET A 37 14.502 -24.710 -20.781 1.00 13.30 C ATOM 515 SD MET A 37 14.670 -26.504 -20.745 1.00 24.21 S ATOM 516 CE MET A 37 13.275 -26.955 -19.717 1.00 55.23 C ATOM 0 H MET A 37 16.345 -23.153 -24.000 1.00 71.20 H new ATOM 0 HA MET A 37 14.528 -25.344 -23.427 1.00 3.25 H new ATOM 0 HB2 MET A 37 16.329 -24.470 -21.867 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.395 -22.997 -21.700 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.816 -24.300 -19.821 1.00 13.30 H new ATOM 0 HG3 MET A 37 13.451 -24.450 -20.910 1.00 13.30 H new ATOM 0 HE1 MET A 37 13.244 -28.038 -19.601 1.00 55.23 H new ATOM 0 HE2 MET A 37 13.379 -26.488 -18.738 1.00 55.23 H new ATOM 0 HE3 MET A 37 12.352 -26.613 -20.186 1.00 55.23 H new ATOM 526 N VAL A 38 12.453 -24.122 -24.112 1.00 42.54 N ATOM 527 CA VAL A 38 11.149 -23.499 -24.311 1.00 13.22 C ATOM 528 C VAL A 38 10.128 -24.027 -23.309 1.00 44.13 C ATOM 529 O VAL A 38 8.924 -24.000 -23.559 1.00 72.31 O ATOM 530 CB VAL A 38 10.623 -23.744 -25.738 1.00 4.42 C ATOM 531 CG1 VAL A 38 11.515 -23.055 -26.761 1.00 2.14 C ATOM 532 CG2 VAL A 38 10.525 -25.234 -26.022 1.00 70.50 C ATOM 0 H VAL A 38 12.552 -25.040 -24.545 1.00 42.54 H new ATOM 0 HA VAL A 38 11.284 -22.428 -24.158 1.00 13.22 H new ATOM 0 HB VAL A 38 9.623 -23.317 -25.816 1.00 4.42 H new ATOM 0 HG11 VAL A 38 11.128 -23.239 -27.763 1.00 2.14 H new ATOM 0 HG12 VAL A 38 11.528 -21.982 -26.568 1.00 2.14 H new ATOM 0 HG13 VAL A 38 12.528 -23.450 -26.685 1.00 2.14 H new ATOM 0 HG21 VAL A 38 10.152 -25.388 -27.034 1.00 70.50 H new ATOM 0 HG22 VAL A 38 11.511 -25.688 -25.926 1.00 70.50 H new ATOM 0 HG23 VAL A 38 9.842 -25.696 -25.309 1.00 70.50 H new ATOM 542 N GLY A 39 10.620 -24.507 -22.169 1.00 31.04 N ATOM 543 CA GLY A 39 9.737 -25.034 -21.146 1.00 30.31 C ATOM 544 C GLY A 39 9.760 -24.204 -19.877 1.00 42.01 C ATOM 545 O GLY A 39 9.563 -24.727 -18.781 1.00 72.02 O ATOM 0 H GLY A 39 11.613 -24.540 -21.937 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.719 -25.072 -21.533 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.027 -26.058 -20.912 1.00 30.31 H new ATOM 549 N ASN A 40 10.003 -22.905 -20.026 1.00 11.25 N ATOM 550 CA ASN A 40 10.053 -22.001 -18.883 1.00 54.44 C ATOM 551 C ASN A 40 8.695 -21.346 -18.647 1.00 3.04 C ATOM 552 O ASN A 40 7.810 -21.400 -19.502 1.00 62.31 O ATOM 553 CB ASN A 40 11.119 -20.926 -19.103 1.00 63.10 C ATOM 554 CG ASN A 40 12.526 -21.493 -19.075 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.885 -22.333 -19.899 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.329 -21.033 -18.122 1.00 2.43 N ATOM 0 H ASN A 40 10.168 -22.456 -20.927 1.00 11.25 H new ATOM 0 HA ASN A 40 10.313 -22.586 -18.000 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.946 -20.437 -20.062 1.00 63.10 H new ATOM 0 HB3 ASN A 40 11.023 -20.160 -18.333 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.287 -21.377 -18.052 1.00 2.43 H new ATOM 0 HD22 ASN A 40 12.988 -20.336 -17.460 1.00 2.43 H new ATOM 563 N CYS A 41 8.538 -20.726 -17.483 1.00 51.42 N ATOM 564 CA CYS A 41 7.289 -20.060 -17.133 1.00 20.30 C ATOM 565 C CYS A 41 7.523 -18.578 -16.855 1.00 31.30 C ATOM 566 O CYS A 41 8.421 -18.212 -16.098 1.00 40.32 O ATOM 567 CB CYS A 41 6.656 -20.726 -15.910 1.00 0.44 C ATOM 568 SG CYS A 41 6.579 -22.544 -16.009 1.00 55.12 S ATOM 0 H CYS A 41 9.261 -20.671 -16.765 1.00 51.42 H new ATOM 0 HA CYS A 41 6.608 -20.150 -17.980 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.223 -20.445 -15.022 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.646 -20.337 -15.780 1.00 0.44 H new ATOM 573 N MET A 42 6.706 -17.730 -17.473 1.00 53.30 N ATOM 574 CA MET A 42 6.824 -16.287 -17.291 1.00 21.52 C ATOM 575 C MET A 42 5.543 -15.709 -16.696 1.00 20.43 C ATOM 576 O MET A 42 4.509 -16.377 -16.654 1.00 34.13 O ATOM 577 CB MET A 42 7.132 -15.607 -18.626 1.00 53.43 C ATOM 578 CG MET A 42 8.620 -15.438 -18.891 1.00 41.14 C ATOM 579 SD MET A 42 9.492 -17.012 -18.991 1.00 53.01 S ATOM 580 CE MET A 42 9.955 -17.034 -20.720 1.00 72.33 C ATOM 0 H MET A 42 5.957 -18.016 -18.103 1.00 53.30 H new ATOM 0 HA MET A 42 7.644 -16.098 -16.598 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.691 -16.192 -19.433 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.654 -14.628 -18.645 1.00 53.43 H new ATOM 0 HG2 MET A 42 8.759 -14.891 -19.823 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.060 -14.833 -18.098 1.00 41.14 H new ATOM 0 HE1 MET A 42 10.504 -17.950 -20.938 1.00 72.33 H new ATOM 0 HE2 MET A 42 9.058 -16.993 -21.337 1.00 72.33 H new ATOM 0 HE3 MET A 42 10.586 -16.172 -20.939 1.00 72.33 H new ATOM 590 N CYS A 43 5.619 -14.465 -16.237 1.00 74.21 N ATOM 591 CA CYS A 43 4.467 -13.796 -15.645 1.00 60.30 C ATOM 592 C CYS A 43 3.435 -13.443 -16.711 1.00 73.54 C ATOM 593 O CYS A 43 3.781 -13.168 -17.859 1.00 71.21 O ATOM 594 CB CYS A 43 4.910 -12.530 -14.908 1.00 43.12 C ATOM 595 SG CYS A 43 5.911 -12.848 -13.420 1.00 54.10 S ATOM 0 H CYS A 43 6.467 -13.899 -16.264 1.00 74.21 H new ATOM 0 HA CYS A 43 4.007 -14.481 -14.933 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.484 -11.906 -15.593 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.026 -11.960 -14.623 1.00 43.12 H new ATOM 600 N GLY A 44 2.163 -13.453 -16.322 1.00 14.33 N ATOM 601 CA GLY A 44 1.099 -13.132 -17.256 1.00 44.32 C ATOM 602 C GLY A 44 -0.162 -12.663 -16.559 1.00 23.01 C ATOM 603 O GLY A 44 -0.327 -12.829 -15.351 1.00 4.13 O ATOM 0 H GLY A 44 1.851 -13.678 -15.377 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.442 -12.356 -17.940 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.872 -14.011 -17.859 1.00 44.32 H new ATOM 607 N PRO A 45 -1.080 -12.060 -17.330 1.00 71.13 N ATOM 608 CA PRO A 45 -2.349 -11.552 -16.800 1.00 61.02 C ATOM 609 C PRO A 45 -3.293 -12.674 -16.382 1.00 2.25 C ATOM 610 O PRO A 45 -3.424 -13.681 -17.079 1.00 13.31 O ATOM 611 CB PRO A 45 -2.935 -10.767 -17.976 1.00 31.32 C ATOM 612 CG PRO A 45 -2.328 -11.388 -19.186 1.00 74.25 C ATOM 613 CD PRO A 45 -0.949 -11.828 -18.778 1.00 54.25 C ATOM 0 HA PRO A 45 -2.206 -10.953 -15.900 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -4.022 -10.839 -17.997 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.687 -9.708 -17.908 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.922 -12.235 -19.530 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.283 -10.675 -20.009 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.644 -12.733 -19.304 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.202 -11.065 -18.997 1.00 54.25 H new ATOM 621 N LYS A 46 -3.952 -12.494 -15.242 1.00 25.15 N ATOM 622 CA LYS A 46 -4.887 -13.489 -14.733 1.00 20.42 C ATOM 623 C LYS A 46 -6.170 -13.503 -15.557 1.00 33.01 C ATOM 624 O LYS A 46 -6.984 -12.584 -15.470 1.00 11.24 O ATOM 625 CB LYS A 46 -5.214 -13.208 -13.264 1.00 1.45 C ATOM 626 CG LYS A 46 -5.771 -14.411 -12.524 1.00 72.24 C ATOM 627 CD LYS A 46 -5.514 -14.315 -11.030 1.00 12.44 C ATOM 628 CE LYS A 46 -6.589 -13.496 -10.330 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.287 -12.039 -10.367 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.855 -11.667 -14.653 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.415 -14.468 -14.813 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.311 -12.867 -12.758 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -5.936 -12.393 -13.211 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -6.843 -14.486 -12.705 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -5.317 -15.322 -12.914 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.481 -15.316 -10.601 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.538 -13.861 -10.856 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -7.553 -13.679 -10.805 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -6.677 -13.823 -9.294 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -6.799 -11.559 -9.599 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -5.264 -11.893 -10.246 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -6.587 -11.645 -11.282 1.00 24.24 H new ATOM 643 N ALA A 47 -6.346 -14.551 -16.355 1.00 22.23 N ATOM 644 CA ALA A 47 -7.532 -14.685 -17.191 1.00 31.14 C ATOM 645 C ALA A 47 -8.565 -15.594 -16.536 1.00 12.32 C ATOM 646 O ALA A 47 -9.770 -15.357 -16.639 1.00 44.13 O ATOM 647 CB ALA A 47 -7.152 -15.218 -18.565 1.00 35.23 C ATOM 0 H ALA A 47 -5.681 -15.320 -16.440 1.00 22.23 H new ATOM 0 HA ALA A 47 -7.978 -13.697 -17.307 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -8.048 -15.313 -19.179 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -6.456 -14.529 -19.043 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -6.680 -16.195 -18.459 1.00 35.23 H new