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 Set 1.1: A 12 TYR OH : rot 94:sc= 0.245 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.229 K(o=0.47,f=-0.21) USER MOD Set 2.1: A 22 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 46 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00123) USER MOD Set 3.1: A 5 MET CE :methyl -155:sc= -0.341 (180deg=-2.12) USER MOD Set 3.2: A 17 ASN : amide:sc= 0.519 K(o=0.18,f=-1.5) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0104 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0725 X(o=-0.073,f=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.48 F(o=-2,f=-0.48) USER MOD Single : A 16 HIS : no HD1:sc= -0.0131 X(o=-0.013,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.092 K(o=-0.092,f=-1.7!) 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 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 6.317 -3.710 -4.928 1.00 43.42 N ATOM 35 CA GLU A 3 6.607 -3.429 -6.330 1.00 42.31 C ATOM 36 C GLU A 3 6.806 -4.723 -7.115 1.00 32.55 C ATOM 37 O GLU A 3 7.923 -5.230 -7.224 1.00 3.34 O ATOM 38 CB GLU A 3 7.854 -2.550 -6.449 1.00 44.03 C ATOM 39 CG GLU A 3 7.591 -1.079 -6.170 1.00 44.43 C ATOM 40 CD GLU A 3 8.714 -0.184 -6.654 1.00 14.00 C ATOM 41 OE1 GLU A 3 9.801 -0.209 -6.041 1.00 60.41 O ATOM 42 OE2 GLU A 3 8.506 0.543 -7.649 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.754 -2.897 -6.751 1.00 42.31 H new ATOM 0 HB2 GLU A 3 8.612 -2.913 -5.755 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.266 -2.653 -7.453 1.00 44.03 H new ATOM 0 HG2 GLU A 3 6.661 -0.782 -6.654 1.00 44.43 H new ATOM 0 HG3 GLU A 3 7.453 -0.935 -5.098 1.00 44.43 H new ATOM 49 N CYS A 4 5.715 -5.252 -7.659 1.00 44.43 N ATOM 50 CA CYS A 4 5.768 -6.485 -8.433 1.00 43.44 C ATOM 51 C CYS A 4 6.259 -6.217 -9.852 1.00 13.12 C ATOM 52 O CYS A 4 6.657 -5.100 -10.182 1.00 11.42 O ATOM 53 CB CYS A 4 4.388 -7.145 -8.474 1.00 71.32 C ATOM 54 SG CYS A 4 3.092 -6.109 -9.226 1.00 14.43 S ATOM 0 H CYS A 4 4.783 -4.845 -7.578 1.00 44.43 H new ATOM 0 HA CYS A 4 6.472 -7.160 -7.947 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.460 -8.079 -9.031 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.089 -7.402 -7.458 1.00 71.32 H new ATOM 59 N MET A 5 6.226 -7.250 -10.689 1.00 53.43 N ATOM 60 CA MET A 5 6.666 -7.124 -12.074 1.00 64.25 C ATOM 61 C MET A 5 5.531 -7.456 -13.037 1.00 74.04 C ATOM 62 O MET A 5 4.525 -8.051 -12.646 1.00 44.04 O ATOM 63 CB MET A 5 7.860 -8.045 -12.337 1.00 61.24 C ATOM 64 CG MET A 5 8.951 -7.940 -11.284 1.00 34.21 C ATOM 65 SD MET A 5 10.307 -9.094 -11.572 1.00 40.45 S ATOM 66 CE MET A 5 9.462 -10.662 -11.384 1.00 11.32 C ATOM 0 H MET A 5 5.900 -8.182 -10.433 1.00 53.43 H new ATOM 0 HA MET A 5 6.969 -6.090 -12.241 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.510 -9.076 -12.384 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.284 -7.807 -13.313 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.341 -6.922 -11.271 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.521 -8.129 -10.300 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.179 -11.429 -11.091 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.694 -10.572 -10.616 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.998 -10.941 -12.330 1.00 11.32 H new ATOM 76 N THR A 6 5.697 -7.069 -14.298 1.00 41.24 N ATOM 77 CA THR A 6 4.687 -7.324 -15.315 1.00 50.54 C ATOM 78 C THR A 6 4.998 -8.598 -16.093 1.00 3.51 C ATOM 79 O THR A 6 6.016 -9.248 -15.856 1.00 45.04 O ATOM 80 CB THR A 6 4.575 -6.148 -16.304 1.00 32.04 C ATOM 81 OG1 THR A 6 5.881 -5.706 -16.688 1.00 72.12 O ATOM 82 CG2 THR A 6 3.804 -4.992 -15.684 1.00 74.52 C ATOM 0 H THR A 6 6.523 -6.577 -14.639 1.00 41.24 H new ATOM 0 HA THR A 6 3.737 -7.442 -14.793 1.00 50.54 H new ATOM 0 HB THR A 6 4.035 -6.493 -17.186 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.802 -4.960 -17.318 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.738 -4.173 -16.400 1.00 74.52 H new ATOM 0 HG22 THR A 6 2.800 -5.325 -15.419 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.321 -4.649 -14.788 1.00 74.52 H new ATOM 90 N ASP A 7 4.117 -8.950 -17.022 1.00 50.52 N ATOM 91 CA ASP A 7 4.299 -10.145 -17.837 1.00 45.45 C ATOM 92 C ASP A 7 5.493 -9.988 -18.773 1.00 74.12 C ATOM 93 O ASP A 7 5.832 -8.880 -19.182 1.00 42.33 O ATOM 94 CB ASP A 7 3.034 -10.434 -18.647 1.00 52.12 C ATOM 95 CG ASP A 7 2.723 -9.336 -19.644 1.00 45.04 C ATOM 96 OD1 ASP A 7 2.005 -8.383 -19.272 1.00 31.12 O ATOM 97 OD2 ASP A 7 3.195 -9.429 -20.796 1.00 72.44 O1- ATOM 0 H ASP A 7 3.268 -8.424 -17.230 1.00 50.52 H new ATOM 0 HA ASP A 7 4.492 -10.984 -17.169 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.153 -11.379 -19.177 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.190 -10.554 -17.967 1.00 52.12 H new ATOM 102 N GLY A 8 6.128 -11.108 -19.107 1.00 25.13 N ATOM 103 CA GLY A 8 7.278 -11.073 -19.991 1.00 32.31 C ATOM 104 C GLY A 8 8.583 -11.294 -19.253 1.00 51.44 C ATOM 105 O GLY A 8 9.601 -11.630 -19.860 1.00 71.21 O ATOM 0 H GLY A 8 5.866 -12.038 -18.781 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.165 -11.837 -20.760 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.311 -10.110 -20.501 1.00 32.31 H new ATOM 109 N THR A 9 8.558 -11.102 -17.937 1.00 2.55 N ATOM 110 CA THR A 9 9.749 -11.280 -17.115 1.00 54.50 C ATOM 111 C THR A 9 9.802 -12.682 -16.520 1.00 5.11 C ATOM 112 O THR A 9 8.863 -13.121 -15.855 1.00 64.31 O ATOM 113 CB THR A 9 9.802 -10.247 -15.975 1.00 71.32 C ATOM 114 OG1 THR A 9 9.830 -8.922 -16.514 1.00 70.11 O ATOM 115 CG2 THR A 9 11.027 -10.470 -15.100 1.00 54.00 C ATOM 0 H THR A 9 7.725 -10.823 -17.418 1.00 2.55 H new ATOM 0 HA THR A 9 10.610 -11.134 -17.768 1.00 54.50 H new ATOM 0 HB THR A 9 8.909 -10.370 -15.362 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.862 -8.272 -15.782 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.043 -9.728 -14.301 1.00 54.00 H new ATOM 0 HG22 THR A 9 10.988 -11.469 -14.667 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.929 -10.372 -15.705 1.00 54.00 H new ATOM 123 N VAL A 10 10.905 -13.382 -16.762 1.00 35.44 N ATOM 124 CA VAL A 10 11.082 -14.735 -16.249 1.00 45.31 C ATOM 125 C VAL A 10 10.830 -14.788 -14.745 1.00 44.22 C ATOM 126 O VAL A 10 11.359 -13.976 -13.986 1.00 62.21 O ATOM 127 CB VAL A 10 12.499 -15.266 -16.539 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.673 -16.665 -15.968 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.774 -15.254 -18.036 1.00 51.34 C ATOM 0 H VAL A 10 11.691 -13.034 -17.311 1.00 35.44 H new ATOM 0 HA VAL A 10 10.355 -15.365 -16.761 1.00 45.31 H new ATOM 0 HB VAL A 10 13.221 -14.610 -16.053 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.680 -17.023 -16.183 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.519 -16.639 -14.889 1.00 62.50 H new ATOM 0 HG13 VAL A 10 11.944 -17.337 -16.422 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.779 -15.632 -18.224 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.047 -15.887 -18.545 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.693 -14.234 -18.413 1.00 51.34 H new ATOM 139 N CYS A 11 10.019 -15.751 -14.321 1.00 12.15 N ATOM 140 CA CYS A 11 9.696 -15.913 -12.909 1.00 30.32 C ATOM 141 C CYS A 11 9.761 -17.382 -12.500 1.00 10.33 C ATOM 142 O CYS A 11 9.600 -18.276 -13.331 1.00 15.02 O ATOM 143 CB CYS A 11 8.302 -15.353 -12.616 1.00 15.03 C ATOM 144 SG CYS A 11 6.945 -16.298 -13.381 1.00 63.14 S ATOM 0 H CYS A 11 9.573 -16.432 -14.936 1.00 12.15 H new ATOM 0 HA CYS A 11 10.433 -15.359 -12.328 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.151 -15.330 -11.537 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.255 -14.322 -12.967 1.00 15.03 H new ATOM 149 N TYR A 12 10.000 -17.622 -11.216 1.00 44.13 N ATOM 150 CA TYR A 12 10.090 -18.982 -10.697 1.00 0.11 C ATOM 151 C TYR A 12 9.296 -19.124 -9.403 1.00 74.21 C ATOM 152 O TYR A 12 9.392 -18.285 -8.506 1.00 1.51 O ATOM 153 CB TYR A 12 11.552 -19.362 -10.456 1.00 24.32 C ATOM 154 CG TYR A 12 12.184 -20.104 -11.611 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.966 -21.465 -11.791 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.998 -19.445 -12.524 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.542 -22.147 -12.846 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.576 -20.118 -13.582 1.00 2.34 C ATOM 159 CZ TYR A 12 13.345 -21.470 -13.739 1.00 4.11 C ATOM 160 OH TYR A 12 13.920 -22.145 -14.791 1.00 13.10 O ATOM 0 H TYR A 12 10.135 -16.893 -10.515 1.00 44.13 H new ATOM 0 HA TYR A 12 9.664 -19.657 -11.439 1.00 0.11 H new ATOM 0 HB2 TYR A 12 12.126 -18.457 -10.259 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.615 -19.980 -9.560 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.336 -21.998 -11.095 1.00 65.24 H new ATOM 0 HD2 TYR A 12 13.182 -18.388 -12.404 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.364 -23.205 -12.970 1.00 72.31 H new ATOM 0 HE2 TYR A 12 14.205 -19.590 -14.283 1.00 2.34 H new ATOM 0 HH TYR A 12 13.347 -22.066 -15.582 1.00 13.10 H new ATOM 170 N ILE A 13 8.511 -20.192 -9.312 1.00 52.31 N ATOM 171 CA ILE A 13 7.700 -20.446 -8.128 1.00 74.23 C ATOM 172 C ILE A 13 8.577 -20.723 -6.910 1.00 32.24 C ATOM 173 O ILE A 13 8.150 -20.539 -5.770 1.00 73.10 O ATOM 174 CB ILE A 13 6.749 -21.639 -8.342 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.990 -21.483 -9.661 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.778 -21.757 -7.176 1.00 73.53 C ATOM 177 CD1 ILE A 13 5.191 -20.201 -9.750 1.00 42.45 C ATOM 0 H ILE A 13 8.419 -20.896 -10.045 1.00 52.31 H new ATOM 0 HA ILE A 13 7.109 -19.547 -7.952 1.00 74.23 H new ATOM 0 HB ILE A 13 7.341 -22.553 -8.391 1.00 40.51 H new ATOM 0 HG12 ILE A 13 6.701 -21.517 -10.486 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.317 -22.331 -9.786 1.00 14.55 H new ATOM 0 HG21 ILE A 13 5.112 -22.604 -7.341 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.336 -21.909 -6.252 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.189 -20.843 -7.099 1.00 73.53 H new ATOM 0 HD11 ILE A 13 4.679 -20.157 -10.711 1.00 42.45 H new ATOM 0 HD12 ILE A 13 4.456 -20.174 -8.946 1.00 42.45 H new ATOM 0 HD13 ILE A 13 5.862 -19.347 -9.657 1.00 42.45 H new ATOM 189 N HIS A 14 9.806 -21.163 -7.161 1.00 72.23 N ATOM 190 CA HIS A 14 10.745 -21.463 -6.086 1.00 63.03 C ATOM 191 C HIS A 14 11.855 -20.417 -6.028 1.00 52.10 C ATOM 192 O HIS A 14 12.998 -20.730 -5.695 1.00 74.11 O ATOM 193 CB HIS A 14 11.348 -22.854 -6.280 1.00 43.14 C ATOM 194 CG HIS A 14 11.733 -23.524 -4.996 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.970 -24.095 -4.787 1.00 72.34 N ATOM 196 CD2 HIS A 14 11.037 -23.709 -3.850 1.00 61.22 C ATOM 197 CE1 HIS A 14 13.018 -24.605 -3.569 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.857 -24.383 -2.980 1.00 60.40 N ATOM 0 H HIS A 14 10.175 -21.320 -8.099 1.00 72.23 H new ATOM 0 HA HIS A 14 10.199 -21.441 -5.143 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.630 -23.482 -6.807 1.00 43.14 H new ATOM 0 HB3 HIS A 14 12.229 -22.774 -6.917 1.00 43.14 H new ATOM 0 HD2 HIS A 14 10.025 -23.386 -3.656 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.862 -25.116 -3.130 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.610 -24.667 -2.032 1.00 60.40 H new ATOM 206 N ASN A 15 11.511 -19.176 -6.356 1.00 40.24 N ATOM 207 CA ASN A 15 12.480 -18.086 -6.342 1.00 62.35 C ATOM 208 C ASN A 15 11.950 -16.898 -5.544 1.00 0.52 C ATOM 209 O ASN A 15 12.453 -15.780 -5.667 1.00 14.32 O ATOM 210 CB ASN A 15 12.808 -17.649 -7.772 1.00 12.34 C ATOM 211 CG ASN A 15 13.983 -18.410 -8.353 1.00 21.33 C ATOM 212 OD1 ASN A 15 13.838 -19.725 -8.470 1.00 12.12 O flip ATOM 213 ND2 ASN A 15 15.010 -17.823 -8.693 1.00 4.23 N flip ATOM 0 H ASN A 15 10.569 -18.900 -6.635 1.00 40.24 H new ATOM 0 HA ASN A 15 13.390 -18.447 -5.862 1.00 62.35 H new ATOM 0 HB2 ASN A 15 11.933 -17.799 -8.405 1.00 12.34 H new ATOM 0 HB3 ASN A 15 13.029 -16.582 -7.781 1.00 12.34 H new ATOM 0 HD21 ASN A 15 15.078 -16.811 -8.585 1.00 4.23 H new ATOM 0 HD22 ASN A 15 15.793 -18.349 -9.082 1.00 4.23 H new ATOM 220 N HIS A 16 10.932 -17.148 -4.726 1.00 21.53 N ATOM 221 CA HIS A 16 10.335 -16.099 -3.907 1.00 5.04 C ATOM 222 C HIS A 16 9.964 -14.889 -4.760 1.00 15.21 C ATOM 223 O HIS A 16 9.978 -13.755 -4.283 1.00 64.14 O ATOM 224 CB HIS A 16 11.298 -15.680 -2.797 1.00 42.54 C ATOM 225 CG HIS A 16 10.615 -15.092 -1.600 1.00 41.41 C ATOM 226 ND1 HIS A 16 10.061 -15.860 -0.598 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.396 -13.804 -1.248 1.00 2.23 C ATOM 228 CE1 HIS A 16 9.532 -15.070 0.318 1.00 40.44 C ATOM 229 NE2 HIS A 16 9.722 -13.816 -0.053 1.00 23.44 N ATOM 0 H HIS A 16 10.504 -18.067 -4.613 1.00 21.53 H new ATOM 0 HA HIS A 16 9.425 -16.496 -3.457 1.00 5.04 H new ATOM 0 HB2 HIS A 16 11.878 -16.548 -2.484 1.00 42.54 H new ATOM 0 HB3 HIS A 16 12.004 -14.952 -3.196 1.00 42.54 H new ATOM 0 HD2 HIS A 16 10.696 -12.929 -1.805 1.00 2.23 H new ATOM 0 HE1 HIS A 16 9.029 -15.394 1.218 1.00 40.44 H new ATOM 0 HE2 HIS A 16 9.417 -12.992 0.465 1.00 23.44 H new ATOM 237 N ASN A 17 9.632 -15.139 -6.022 1.00 3.14 N ATOM 238 CA ASN A 17 9.259 -14.070 -6.940 1.00 11.04 C ATOM 239 C ASN A 17 7.769 -13.757 -6.834 1.00 52.30 C ATOM 240 O ASN A 17 6.927 -14.645 -6.968 1.00 63.50 O ATOM 241 CB ASN A 17 9.608 -14.460 -8.379 1.00 51.01 C ATOM 242 CG ASN A 17 10.991 -13.989 -8.785 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.175 -13.434 -9.869 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.970 -14.209 -7.916 1.00 35.03 N ATOM 0 H ASN A 17 9.614 -16.073 -6.432 1.00 3.14 H new ATOM 0 HA ASN A 17 9.821 -13.177 -6.666 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.551 -15.543 -8.483 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.868 -14.035 -9.058 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.922 -13.914 -8.135 1.00 35.03 H new ATOM 0 HD22 ASN A 17 11.771 -14.673 -7.030 1.00 35.03 H new ATOM 251 N ASP A 18 7.452 -12.490 -6.593 1.00 51.43 N ATOM 252 CA ASP A 18 6.065 -12.059 -6.470 1.00 64.53 C ATOM 253 C ASP A 18 5.648 -11.220 -7.674 1.00 73.24 C ATOM 254 O ASP A 18 6.074 -10.075 -7.824 1.00 50.11 O ATOM 255 CB ASP A 18 5.870 -11.257 -5.182 1.00 73.32 C ATOM 256 CG ASP A 18 4.464 -11.381 -4.630 1.00 14.45 C ATOM 257 OD1 ASP A 18 3.550 -11.725 -5.407 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 4.277 -11.133 -3.421 1.00 55.02 O ATOM 0 H ASP A 18 8.137 -11.743 -6.479 1.00 51.43 H new ATOM 0 HA ASP A 18 5.436 -12.948 -6.434 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.583 -11.600 -4.432 1.00 73.32 H new ATOM 0 HB3 ASP A 18 6.090 -10.207 -5.374 1.00 73.32 H new ATOM 263 N CYS A 19 4.813 -11.799 -8.530 1.00 75.22 N ATOM 264 CA CYS A 19 4.339 -11.106 -9.723 1.00 73.43 C ATOM 265 C CYS A 19 2.841 -10.830 -9.632 1.00 20.43 C ATOM 266 O CYS A 19 2.054 -11.718 -9.301 1.00 74.30 O ATOM 267 CB CYS A 19 4.641 -11.935 -10.973 1.00 30.41 C ATOM 268 SG CYS A 19 6.186 -11.470 -11.818 1.00 52.10 S ATOM 0 H CYS A 19 4.450 -12.746 -8.420 1.00 75.22 H new ATOM 0 HA CYS A 19 4.863 -10.153 -9.792 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.695 -12.987 -10.694 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.812 -11.833 -11.673 1.00 30.41 H new ATOM 273 N CYS A 20 2.454 -9.594 -9.928 1.00 50.11 N ATOM 274 CA CYS A 20 1.051 -9.199 -9.880 1.00 31.34 C ATOM 275 C CYS A 20 0.189 -10.154 -10.699 1.00 20.44 C ATOM 276 O CYS A 20 -0.993 -10.343 -10.412 1.00 3.33 O ATOM 277 CB CYS A 20 0.884 -7.770 -10.400 1.00 2.50 C ATOM 278 SG CYS A 20 1.009 -6.490 -9.109 1.00 3.24 S ATOM 0 H CYS A 20 3.093 -8.848 -10.204 1.00 50.11 H new ATOM 0 HA CYS A 20 0.723 -9.241 -8.841 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.642 -7.580 -11.160 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.086 -7.684 -10.889 1.00 2.50 H new ATOM 283 N GLY A 21 0.790 -10.756 -11.722 1.00 4.05 N ATOM 284 CA GLY A 21 0.062 -11.685 -12.567 1.00 14.51 C ATOM 285 C GLY A 21 0.387 -13.132 -12.253 1.00 60.30 C ATOM 286 O GLY A 21 1.248 -13.415 -11.420 1.00 2.41 O ATOM 0 H GLY A 21 1.767 -10.617 -11.980 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -1.009 -11.521 -12.443 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.297 -11.482 -13.612 1.00 14.51 H new ATOM 290 N SER A 22 -0.305 -14.050 -12.920 1.00 34.21 N ATOM 291 CA SER A 22 -0.089 -15.476 -12.704 1.00 13.24 C ATOM 292 C SER A 22 0.864 -16.046 -13.749 1.00 33.30 C ATOM 293 O SER A 22 0.735 -15.767 -14.942 1.00 11.40 O ATOM 294 CB SER A 22 -1.422 -16.227 -12.746 1.00 62.32 C ATOM 295 OG SER A 22 -1.949 -16.404 -11.443 1.00 63.51 O ATOM 0 H SER A 22 -1.020 -13.832 -13.614 1.00 34.21 H new ATOM 0 HA SER A 22 0.361 -15.606 -11.720 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.135 -15.675 -13.358 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.281 -17.199 -13.220 1.00 62.32 H new ATOM 0 HG SER A 22 -2.801 -16.885 -11.497 1.00 63.51 H new ATOM 301 N CYS A 23 1.820 -16.848 -13.295 1.00 2.02 N ATOM 302 CA CYS A 23 2.796 -17.460 -14.189 1.00 53.42 C ATOM 303 C CYS A 23 2.139 -18.519 -15.069 1.00 53.25 C ATOM 304 O CYS A 23 1.469 -19.426 -14.573 1.00 73.54 O ATOM 305 CB CYS A 23 3.936 -18.086 -13.382 1.00 75.30 C ATOM 306 SG CYS A 23 5.158 -16.883 -12.765 1.00 34.41 S ATOM 0 H CYS A 23 1.940 -17.090 -12.311 1.00 2.02 H new ATOM 0 HA CYS A 23 3.202 -16.679 -14.833 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.513 -18.626 -12.535 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.447 -18.820 -14.005 1.00 75.30 H new ATOM 311 N LEU A 24 2.336 -18.397 -16.377 1.00 23.14 N ATOM 312 CA LEU A 24 1.762 -19.345 -17.328 1.00 53.44 C ATOM 313 C LEU A 24 2.855 -20.171 -17.999 1.00 2.44 C ATOM 314 O LEU A 24 3.679 -19.641 -18.745 1.00 53.31 O ATOM 315 CB LEU A 24 0.945 -18.603 -18.387 1.00 12.13 C ATOM 316 CG LEU A 24 -0.374 -17.993 -17.910 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.069 -17.267 -19.051 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.280 -19.068 -17.328 1.00 1.12 C ATOM 0 H LEU A 24 2.888 -17.653 -16.804 1.00 23.14 H new ATOM 0 HA LEU A 24 1.106 -20.021 -16.780 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.562 -17.806 -18.801 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.729 -19.295 -19.201 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.155 -17.269 -17.126 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -2.006 -16.839 -18.693 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.424 -16.470 -19.421 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.276 -17.971 -19.857 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.214 -18.615 -16.994 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.492 -19.817 -18.091 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.784 -19.543 -16.482 1.00 1.12 H new ATOM 330 N CYS A 25 2.856 -21.472 -17.730 1.00 10.23 N ATOM 331 CA CYS A 25 3.846 -22.373 -18.309 1.00 73.45 C ATOM 332 C CYS A 25 3.380 -22.892 -19.666 1.00 14.21 C ATOM 333 O CYS A 25 2.263 -23.391 -19.802 1.00 1.11 O ATOM 334 CB CYS A 25 4.110 -23.547 -17.364 1.00 10.14 C ATOM 335 SG CYS A 25 4.398 -23.059 -15.633 1.00 23.30 S ATOM 0 H CYS A 25 2.182 -21.927 -17.114 1.00 10.23 H new ATOM 0 HA CYS A 25 4.771 -21.815 -18.452 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.260 -24.228 -17.401 1.00 10.14 H new ATOM 0 HB3 CYS A 25 4.978 -24.101 -17.723 1.00 10.14 H new ATOM 340 N SER A 26 4.246 -22.772 -20.668 1.00 61.13 N ATOM 341 CA SER A 26 3.923 -23.225 -22.015 1.00 53.35 C ATOM 342 C SER A 26 4.448 -24.638 -22.253 1.00 42.00 C ATOM 343 O SER A 26 5.642 -24.899 -22.116 1.00 34.25 O ATOM 344 CB SER A 26 4.514 -22.269 -23.053 1.00 42.23 C ATOM 345 OG SER A 26 3.709 -22.220 -24.219 1.00 32.23 O ATOM 0 H SER A 26 5.176 -22.365 -20.572 1.00 61.13 H new ATOM 0 HA SER A 26 2.838 -23.236 -22.117 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.600 -21.270 -22.625 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.522 -22.591 -23.316 1.00 42.23 H new ATOM 0 HG SER A 26 4.107 -21.601 -24.866 1.00 32.23 H new ATOM 351 N ASN A 27 3.543 -25.545 -22.610 1.00 31.55 N ATOM 352 CA ASN A 27 3.913 -26.932 -22.866 1.00 65.22 C ATOM 353 C ASN A 27 3.704 -27.288 -24.335 1.00 62.51 C ATOM 354 O ASN A 27 3.464 -28.445 -24.676 1.00 34.41 O ATOM 355 CB ASN A 27 3.093 -27.873 -21.981 1.00 75.12 C ATOM 356 CG ASN A 27 3.635 -27.952 -20.566 1.00 35.42 C ATOM 357 OD1 ASN A 27 4.819 -27.718 -20.328 1.00 52.13 O ATOM 358 ND2 ASN A 27 2.765 -28.284 -19.618 1.00 23.40 N ATOM 0 H ASN A 27 2.550 -25.344 -22.728 1.00 31.55 H new ATOM 0 HA ASN A 27 4.970 -27.049 -22.628 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.058 -27.532 -21.953 1.00 75.12 H new ATOM 0 HB3 ASN A 27 3.088 -28.870 -22.422 1.00 75.12 H new ATOM 0 HD21 ASN A 27 3.070 -28.353 -18.647 1.00 23.40 H new ATOM 0 HD22 ASN A 27 1.792 -28.470 -19.861 1.00 23.40 H new ATOM 365 N GLY A 28 3.800 -26.283 -25.201 1.00 2.33 N ATOM 366 CA GLY A 28 3.619 -26.510 -26.623 1.00 41.52 C ATOM 367 C GLY A 28 4.631 -27.487 -27.188 1.00 61.33 C ATOM 368 O GLY A 28 5.344 -28.170 -26.451 1.00 15.32 O ATOM 0 H GLY A 28 4.000 -25.317 -24.943 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.613 -26.890 -26.802 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.700 -25.561 -27.153 1.00 41.52 H new ATOM 372 N PRO A 29 4.702 -27.567 -28.525 1.00 41.02 N ATOM 373 CA PRO A 29 5.630 -28.465 -29.217 1.00 51.22 C ATOM 374 C PRO A 29 7.082 -28.025 -29.067 1.00 63.10 C ATOM 375 O PRO A 29 7.398 -26.843 -29.197 1.00 3.53 O ATOM 376 CB PRO A 29 5.189 -28.372 -30.679 1.00 54.41 C ATOM 377 CG PRO A 29 4.535 -27.039 -30.793 1.00 21.41 C ATOM 378 CD PRO A 29 3.881 -26.784 -29.464 1.00 14.13 C ATOM 0 HA PRO A 29 5.598 -29.477 -28.812 1.00 51.22 H new ATOM 0 HB2 PRO A 29 6.040 -28.455 -31.355 1.00 54.41 H new ATOM 0 HB3 PRO A 29 4.498 -29.175 -30.936 1.00 54.41 H new ATOM 0 HG2 PRO A 29 5.266 -26.264 -31.023 1.00 21.41 H new ATOM 0 HG3 PRO A 29 3.800 -27.033 -31.598 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.883 -25.724 -29.212 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.841 -27.111 -29.458 1.00 14.13 H new ATOM 386 N ILE A 30 7.961 -28.984 -28.796 1.00 1.03 N ATOM 387 CA ILE A 30 9.380 -28.696 -28.632 1.00 72.23 C ATOM 388 C ILE A 30 10.224 -29.505 -29.610 1.00 24.03 C ATOM 389 O ILE A 30 10.512 -30.678 -29.374 1.00 12.53 O ATOM 390 CB ILE A 30 9.853 -28.992 -27.196 1.00 62.41 C ATOM 391 CG1 ILE A 30 9.348 -30.364 -26.743 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.374 -27.905 -26.245 1.00 74.31 C ATOM 393 CD1 ILE A 30 10.396 -31.187 -26.029 1.00 21.22 C ATOM 0 H ILE A 30 7.715 -29.968 -28.685 1.00 1.03 H new ATOM 0 HA ILE A 30 9.510 -27.634 -28.837 1.00 72.23 H new ATOM 0 HB ILE A 30 10.943 -29.004 -27.183 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.492 -30.227 -26.082 1.00 43.43 H new ATOM 0 HG13 ILE A 30 8.993 -30.917 -27.613 1.00 43.43 H new ATOM 0 HG21 ILE A 30 9.716 -28.129 -25.235 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.777 -26.943 -26.560 1.00 74.31 H new ATOM 0 HG23 ILE A 30 8.285 -27.864 -26.258 1.00 74.31 H new ATOM 0 HD11 ILE A 30 9.968 -32.146 -25.737 1.00 21.22 H new ATOM 0 HD12 ILE A 30 11.243 -31.355 -26.695 1.00 21.22 H new ATOM 0 HD13 ILE A 30 10.734 -30.654 -25.140 1.00 21.22 H new ATOM 405 N ALA A 31 10.617 -28.871 -30.709 1.00 23.24 N ATOM 406 CA ALA A 31 11.431 -29.531 -31.723 1.00 22.04 C ATOM 407 C ALA A 31 12.918 -29.353 -31.435 1.00 72.14 C ATOM 408 O ALA A 31 13.731 -30.219 -31.757 1.00 23.52 O ATOM 409 CB ALA A 31 11.091 -28.994 -33.105 1.00 20.13 C ATOM 0 H ALA A 31 10.385 -27.901 -30.921 1.00 23.24 H new ATOM 0 HA ALA A 31 11.207 -30.597 -31.695 1.00 22.04 H new ATOM 0 HB1 ALA A 31 11.706 -29.496 -33.852 1.00 20.13 H new ATOM 0 HB2 ALA A 31 10.038 -29.179 -33.318 1.00 20.13 H new ATOM 0 HB3 ALA A 31 11.284 -27.922 -33.136 1.00 20.13 H new ATOM 415 N ARG A 32 13.266 -28.224 -30.827 1.00 62.12 N ATOM 416 CA ARG A 32 14.656 -27.931 -30.497 1.00 71.31 C ATOM 417 C ARG A 32 14.760 -27.239 -29.141 1.00 42.31 C ATOM 418 O ARG A 32 15.018 -26.038 -29.047 1.00 65.23 O ATOM 419 CB ARG A 32 15.286 -27.052 -31.579 1.00 15.41 C ATOM 420 CG ARG A 32 15.572 -27.793 -32.875 1.00 13.51 C ATOM 421 CD ARG A 32 16.853 -28.607 -32.781 1.00 70.12 C ATOM 422 NE ARG A 32 16.940 -29.614 -33.834 1.00 12.22 N ATOM 423 CZ ARG A 32 17.899 -30.532 -33.897 1.00 14.15 C ATOM 424 NH1 ARG A 32 18.846 -30.569 -32.970 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 17.911 -31.415 -34.888 1.00 14.44 N ATOM 0 H ARG A 32 12.605 -27.497 -30.553 1.00 62.12 H new ATOM 0 HA ARG A 32 15.197 -28.876 -30.446 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.620 -26.215 -31.788 1.00 15.41 H new ATOM 0 HB3 ARG A 32 16.217 -26.632 -31.198 1.00 15.41 H new ATOM 0 HG2 ARG A 32 14.737 -28.453 -33.110 1.00 13.51 H new ATOM 0 HG3 ARG A 32 15.653 -27.078 -33.694 1.00 13.51 H new ATOM 0 HD2 ARG A 32 17.712 -27.939 -32.846 1.00 70.12 H new ATOM 0 HD3 ARG A 32 16.902 -29.095 -31.808 1.00 70.12 H new ATOM 0 HE ARG A 32 16.225 -29.613 -34.562 1.00 12.22 H new ATOM 0 HH11 ARG A 32 18.839 -29.892 -32.207 1.00 73.00 H new ATOM 0 HH12 ARG A 32 19.581 -31.274 -33.020 1.00 73.00 H new ATOM 0 HH21 ARG A 32 17.184 -31.390 -35.603 1.00 14.44 H new ATOM 0 HH22 ARG A 32 18.648 -32.119 -34.935 1.00 14.44 H new ATOM 439 N PRO A 33 14.552 -28.011 -28.065 1.00 32.23 N ATOM 440 CA PRO A 33 14.617 -27.494 -26.694 1.00 2.14 C ATOM 441 C PRO A 33 16.038 -27.128 -26.279 1.00 14.55 C ATOM 442 O PRO A 33 16.244 -26.436 -25.282 1.00 74.31 O ATOM 443 CB PRO A 33 14.098 -28.661 -25.850 1.00 35.14 C ATOM 444 CG PRO A 33 14.381 -29.874 -26.667 1.00 24.00 C ATOM 445 CD PRO A 33 14.241 -29.450 -28.102 1.00 4.22 C ATOM 0 HA PRO A 33 14.041 -26.576 -26.577 1.00 2.14 H new ATOM 0 HB2 PRO A 33 14.603 -28.707 -24.885 1.00 35.14 H new ATOM 0 HB3 PRO A 33 13.032 -28.560 -25.648 1.00 35.14 H new ATOM 0 HG2 PRO A 33 15.384 -30.253 -26.468 1.00 24.00 H new ATOM 0 HG3 PRO A 33 13.684 -30.677 -26.428 1.00 24.00 H new ATOM 0 HD2 PRO A 33 14.929 -29.993 -28.750 1.00 4.22 H new ATOM 0 HD3 PRO A 33 13.235 -29.634 -28.479 1.00 4.22 H new ATOM 453 N TRP A 34 17.013 -27.595 -27.050 1.00 33.05 N ATOM 454 CA TRP A 34 18.415 -27.315 -26.762 1.00 31.33 C ATOM 455 C TRP A 34 18.728 -25.837 -26.969 1.00 21.13 C ATOM 456 O TRP A 34 19.588 -25.275 -26.290 1.00 23.32 O ATOM 457 CB TRP A 34 19.321 -28.169 -27.651 1.00 2.20 C ATOM 458 CG TRP A 34 19.459 -29.583 -27.172 1.00 14.43 C ATOM 459 CD1 TRP A 34 18.450 -30.479 -26.959 1.00 52.20 C ATOM 460 CD2 TRP A 34 20.676 -30.261 -26.844 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.967 -31.673 -26.519 1.00 22.22 N ATOM 462 CE2 TRP A 34 20.331 -31.566 -26.441 1.00 1.31 C ATOM 463 CE3 TRP A 34 22.025 -29.895 -26.854 1.00 20.21 C ATOM 464 CZ2 TRP A 34 21.286 -32.502 -26.051 1.00 51.34 C ATOM 465 CZ3 TRP A 34 22.971 -30.824 -26.466 1.00 41.34 C ATOM 466 CH2 TRP A 34 22.598 -32.116 -26.070 1.00 64.00 C ATOM 0 H TRP A 34 16.859 -28.169 -27.879 1.00 33.05 H new ATOM 0 HA TRP A 34 18.602 -27.565 -25.718 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.923 -28.174 -28.666 1.00 2.20 H new ATOM 0 HB3 TRP A 34 20.309 -27.711 -27.698 1.00 2.20 H new ATOM 0 HD1 TRP A 34 17.400 -30.278 -27.114 1.00 52.20 H new ATOM 0 HE1 TRP A 34 18.424 -32.505 -26.288 1.00 22.22 H new ATOM 0 HE3 TRP A 34 22.323 -28.903 -27.160 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 21.001 -33.497 -25.744 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 24.016 -30.550 -26.468 1.00 41.34 H new ATOM 0 HH2 TRP A 34 23.361 -32.820 -25.774 1.00 64.00 H new ATOM 477 N GLU A 35 18.025 -25.213 -27.909 1.00 40.34 N ATOM 478 CA GLU A 35 18.231 -23.799 -28.203 1.00 41.11 C ATOM 479 C GLU A 35 16.982 -22.987 -27.875 1.00 42.14 C ATOM 480 O GLU A 35 17.069 -21.870 -27.367 1.00 14.04 O ATOM 481 CB GLU A 35 18.603 -23.611 -29.675 1.00 52.12 C ATOM 482 CG GLU A 35 17.627 -24.267 -30.638 1.00 23.45 C ATOM 483 CD GLU A 35 18.140 -24.288 -32.065 1.00 60.13 C ATOM 484 OE1 GLU A 35 18.595 -23.230 -32.546 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 18.087 -25.362 -32.699 1.00 12.51 O ATOM 0 H GLU A 35 17.309 -25.663 -28.479 1.00 40.34 H new ATOM 0 HA GLU A 35 19.050 -23.440 -27.580 1.00 41.11 H new ATOM 0 HB2 GLU A 35 18.656 -22.545 -29.894 1.00 52.12 H new ATOM 0 HB3 GLU A 35 19.599 -24.021 -29.845 1.00 52.12 H new ATOM 0 HG2 GLU A 35 17.431 -25.288 -30.311 1.00 23.45 H new ATOM 0 HG3 GLU A 35 16.677 -23.734 -30.605 1.00 23.45 H new ATOM 492 N MET A 36 15.819 -23.559 -28.171 1.00 33.20 N ATOM 493 CA MET A 36 14.550 -22.888 -27.907 1.00 3.31 C ATOM 494 C MET A 36 13.744 -23.646 -26.857 1.00 44.42 C ATOM 495 O MET A 36 12.804 -24.369 -27.186 1.00 13.52 O ATOM 496 CB MET A 36 13.738 -22.762 -29.197 1.00 25.43 C ATOM 497 CG MET A 36 14.253 -21.683 -30.136 1.00 51.42 C ATOM 498 SD MET A 36 13.607 -21.855 -31.811 1.00 3.53 S ATOM 499 CE MET A 36 13.092 -20.172 -32.148 1.00 51.10 C ATOM 0 H MET A 36 15.729 -24.483 -28.593 1.00 33.20 H new ATOM 0 HA MET A 36 14.767 -21.891 -27.524 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.747 -23.720 -29.717 1.00 25.43 H new ATOM 0 HB3 MET A 36 12.700 -22.547 -28.944 1.00 25.43 H new ATOM 0 HG2 MET A 36 13.979 -20.704 -29.744 1.00 51.42 H new ATOM 0 HG3 MET A 36 15.342 -21.721 -30.165 1.00 51.42 H new ATOM 0 HE1 MET A 36 12.669 -20.115 -33.151 1.00 51.10 H new ATOM 0 HE2 MET A 36 12.340 -19.869 -31.419 1.00 51.10 H new ATOM 0 HE3 MET A 36 13.953 -19.507 -32.079 1.00 51.10 H new ATOM 509 N MET A 37 14.117 -23.475 -25.593 1.00 71.20 N ATOM 510 CA MET A 37 13.428 -24.142 -24.495 1.00 3.25 C ATOM 511 C MET A 37 12.246 -23.308 -24.008 1.00 23.34 C ATOM 512 O MET A 37 12.418 -22.354 -23.250 1.00 74.32 O ATOM 513 CB MET A 37 14.395 -24.401 -23.338 1.00 11.53 C ATOM 514 CG MET A 37 13.835 -25.332 -22.275 1.00 13.30 C ATOM 515 SD MET A 37 14.095 -27.072 -22.670 1.00 24.21 S ATOM 516 CE MET A 37 13.544 -27.849 -21.152 1.00 55.23 C ATOM 0 H MET A 37 14.893 -22.880 -25.304 1.00 71.20 H new ATOM 0 HA MET A 37 13.050 -25.096 -24.863 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.317 -24.828 -23.734 1.00 11.53 H new ATOM 0 HB3 MET A 37 14.657 -23.450 -22.875 1.00 11.53 H new ATOM 0 HG2 MET A 37 14.303 -25.107 -21.317 1.00 13.30 H new ATOM 0 HG3 MET A 37 12.767 -25.145 -22.160 1.00 13.30 H new ATOM 0 HE1 MET A 37 13.644 -28.931 -21.240 1.00 55.23 H new ATOM 0 HE2 MET A 37 14.153 -27.495 -20.320 1.00 55.23 H new ATOM 0 HE3 MET A 37 12.500 -27.594 -20.971 1.00 55.23 H new ATOM 526 N VAL A 38 11.047 -23.674 -24.449 1.00 42.54 N ATOM 527 CA VAL A 38 9.838 -22.961 -24.058 1.00 13.22 C ATOM 528 C VAL A 38 9.159 -23.639 -22.873 1.00 44.13 C ATOM 529 O VAL A 38 7.944 -23.543 -22.702 1.00 72.31 O ATOM 530 CB VAL A 38 8.836 -22.870 -25.225 1.00 4.42 C ATOM 531 CG1 VAL A 38 9.482 -22.204 -26.431 1.00 2.14 C ATOM 532 CG2 VAL A 38 8.312 -24.251 -25.585 1.00 70.50 C ATOM 0 H VAL A 38 10.887 -24.461 -25.078 1.00 42.54 H new ATOM 0 HA VAL A 38 10.144 -21.955 -23.772 1.00 13.22 H new ATOM 0 HB VAL A 38 7.991 -22.257 -24.910 1.00 4.42 H new ATOM 0 HG11 VAL A 38 8.760 -22.148 -27.246 1.00 2.14 H new ATOM 0 HG12 VAL A 38 9.804 -21.198 -26.162 1.00 2.14 H new ATOM 0 HG13 VAL A 38 10.345 -22.788 -26.750 1.00 2.14 H new ATOM 0 HG21 VAL A 38 7.606 -24.168 -26.411 1.00 70.50 H new ATOM 0 HG22 VAL A 38 9.144 -24.890 -25.882 1.00 70.50 H new ATOM 0 HG23 VAL A 38 7.810 -24.686 -24.721 1.00 70.50 H new ATOM 542 N GLY A 39 9.953 -24.323 -22.054 1.00 31.04 N ATOM 543 CA GLY A 39 9.411 -25.007 -20.895 1.00 30.31 C ATOM 544 C GLY A 39 9.274 -24.092 -19.694 1.00 42.01 C ATOM 545 O GLY A 39 8.393 -24.282 -18.858 1.00 72.02 O ATOM 0 H GLY A 39 10.962 -24.415 -22.173 1.00 31.04 H new ATOM 0 HA2 GLY A 39 8.435 -25.422 -21.145 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.057 -25.846 -20.637 1.00 30.31 H new ATOM 549 N ASN A 40 10.150 -23.095 -19.608 1.00 11.25 N ATOM 550 CA ASN A 40 10.124 -22.149 -18.499 1.00 54.44 C ATOM 551 C ASN A 40 8.765 -21.460 -18.403 1.00 3.04 C ATOM 552 O ASN A 40 7.950 -21.541 -19.322 1.00 62.31 O ATOM 553 CB ASN A 40 11.228 -21.103 -18.668 1.00 63.10 C ATOM 554 CG ASN A 40 12.616 -21.704 -18.554 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.901 -22.462 -17.628 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.485 -21.364 -19.499 1.00 2.43 N ATOM 0 H ASN A 40 10.886 -22.922 -20.293 1.00 11.25 H new ATOM 0 HA ASN A 40 10.296 -22.704 -17.577 1.00 54.44 H new ATOM 0 HB2 ASN A 40 11.122 -20.621 -19.640 1.00 63.10 H new ATOM 0 HB3 ASN A 40 11.108 -20.327 -17.912 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.435 -21.735 -19.476 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.203 -20.732 -20.248 1.00 2.43 H new ATOM 563 N CYS A 41 8.530 -20.782 -17.286 1.00 51.42 N ATOM 564 CA CYS A 41 7.272 -20.078 -17.068 1.00 20.30 C ATOM 565 C CYS A 41 7.515 -18.590 -16.833 1.00 31.30 C ATOM 566 O CYS A 41 8.434 -18.206 -16.111 1.00 40.32 O ATOM 567 CB CYS A 41 6.527 -20.679 -15.874 1.00 0.44 C ATOM 568 SG CYS A 41 6.424 -22.498 -15.901 1.00 55.12 S ATOM 0 H CYS A 41 9.195 -20.705 -16.516 1.00 51.42 H new ATOM 0 HA CYS A 41 6.661 -20.192 -17.964 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.024 -20.367 -14.955 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.517 -20.269 -15.845 1.00 0.44 H new ATOM 573 N MET A 42 6.683 -17.756 -17.450 1.00 53.30 N ATOM 574 CA MET A 42 6.806 -16.310 -17.307 1.00 21.52 C ATOM 575 C MET A 42 5.533 -15.711 -16.717 1.00 20.43 C ATOM 576 O MET A 42 4.483 -16.356 -16.697 1.00 34.13 O ATOM 577 CB MET A 42 7.106 -15.666 -18.662 1.00 53.43 C ATOM 578 CG MET A 42 8.591 -15.500 -18.940 1.00 41.14 C ATOM 579 SD MET A 42 9.462 -17.077 -19.027 1.00 53.01 S ATOM 580 CE MET A 42 9.100 -17.571 -20.710 1.00 72.33 C ATOM 0 H MET A 42 5.917 -18.057 -18.053 1.00 53.30 H new ATOM 0 HA MET A 42 7.632 -16.107 -16.625 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.663 -16.274 -19.450 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.625 -14.689 -18.705 1.00 53.43 H new ATOM 0 HG2 MET A 42 8.723 -14.964 -19.880 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.037 -14.886 -18.158 1.00 41.14 H new ATOM 0 HE1 MET A 42 9.572 -18.532 -20.917 1.00 72.33 H new ATOM 0 HE2 MET A 42 8.021 -17.661 -20.839 1.00 72.33 H new ATOM 0 HE3 MET A 42 9.486 -16.821 -21.400 1.00 72.33 H new ATOM 590 N CYS A 43 5.631 -14.476 -16.238 1.00 74.21 N ATOM 591 CA CYS A 43 4.489 -13.791 -15.647 1.00 60.30 C ATOM 592 C CYS A 43 3.458 -13.431 -16.715 1.00 73.54 C ATOM 593 O CYS A 43 3.810 -13.115 -17.850 1.00 71.21 O ATOM 594 CB CYS A 43 4.947 -12.526 -14.919 1.00 43.12 C ATOM 595 SG CYS A 43 5.917 -12.848 -13.411 1.00 54.10 S ATOM 0 H CYS A 43 6.491 -13.928 -16.248 1.00 74.21 H new ATOM 0 HA CYS A 43 4.023 -14.467 -14.930 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.546 -11.923 -15.602 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.071 -11.934 -14.655 1.00 43.12 H new ATOM 600 N GLY A 44 2.184 -13.483 -16.341 1.00 14.33 N ATOM 601 CA GLY A 44 1.123 -13.160 -17.276 1.00 44.32 C ATOM 602 C GLY A 44 -0.130 -12.662 -16.582 1.00 23.01 C ATOM 603 O GLY A 44 -0.295 -12.809 -15.371 1.00 4.13 O ATOM 0 H GLY A 44 1.868 -13.743 -15.407 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.476 -12.399 -17.972 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.881 -14.044 -17.866 1.00 44.32 H new ATOM 607 N PRO A 45 -1.040 -12.055 -17.359 1.00 71.13 N ATOM 608 CA PRO A 45 -2.300 -11.521 -16.834 1.00 61.02 C ATOM 609 C PRO A 45 -3.261 -12.622 -16.399 1.00 2.25 C ATOM 610 O PRO A 45 -3.389 -13.649 -17.068 1.00 13.31 O ATOM 611 CB PRO A 45 -2.878 -10.744 -18.019 1.00 31.32 C ATOM 612 CG PRO A 45 -2.283 -11.390 -19.222 1.00 74.25 C ATOM 613 CD PRO A 45 -0.909 -11.846 -18.811 1.00 54.25 C ATOM 0 HA PRO A 45 -2.144 -10.913 -15.943 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.966 -10.801 -18.037 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.615 -9.688 -17.966 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.891 -12.232 -19.553 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.229 -10.689 -20.055 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.619 -12.763 -19.325 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.151 -11.098 -19.043 1.00 54.25 H new ATOM 621 N LYS A 46 -3.936 -12.403 -15.276 1.00 25.15 N ATOM 622 CA LYS A 46 -4.887 -13.376 -14.753 1.00 20.42 C ATOM 623 C LYS A 46 -6.259 -13.194 -15.394 1.00 33.01 C ATOM 624 O LYS A 46 -6.685 -12.072 -15.664 1.00 11.24 O ATOM 625 CB LYS A 46 -5.002 -13.241 -13.232 1.00 1.45 C ATOM 626 CG LYS A 46 -4.083 -14.179 -12.468 1.00 72.24 C ATOM 627 CD LYS A 46 -4.508 -14.316 -11.016 1.00 12.44 C ATOM 628 CE LYS A 46 -4.010 -13.149 -10.177 1.00 44.42 C ATOM 629 NZ LYS A 46 -2.572 -13.297 -9.820 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.842 -11.560 -14.710 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.520 -14.373 -14.997 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -4.776 -12.213 -12.949 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -6.033 -13.434 -12.935 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -4.086 -15.160 -12.943 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -3.060 -13.806 -12.515 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -5.595 -14.370 -10.958 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -4.120 -15.250 -10.609 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -4.154 -12.219 -10.727 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -4.605 -13.076 -9.266 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -2.275 -12.491 -9.234 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -2.435 -14.180 -9.288 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -2.000 -13.324 -10.688 1.00 24.24 H new ATOM 643 N ALA A 47 -6.947 -14.305 -15.633 1.00 22.23 N ATOM 644 CA ALA A 47 -8.273 -14.268 -16.239 1.00 31.14 C ATOM 645 C ALA A 47 -9.329 -14.815 -15.284 1.00 12.32 C ATOM 646 O ALA A 47 -9.023 -15.611 -14.395 1.00 44.13 O ATOM 647 CB ALA A 47 -8.279 -15.054 -17.542 1.00 35.23 C ATOM 0 H ALA A 47 -6.608 -15.242 -15.416 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.519 -13.228 -16.453 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.275 -15.018 -17.984 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.559 -14.617 -18.234 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.007 -16.091 -17.343 1.00 35.23 H new