USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 33 THR OG1 : rot 180:sc=0.000371 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -123:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.812 K(o=0.81,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.757 K(o=0.76,f=-4.8!) USER MOD Single : A 14 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0452) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= -0.0346 (180deg=-0.211) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 22 LYS NZ :NH3+ 165:sc= 1.19 (180deg=1.04) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 170:sc= 0.844 (180deg=0.78) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 21.200 20.813 35.681 1.00 0.00 N ATOM 50 CA GLN A 4 20.554 21.149 34.395 1.00 0.00 C ATOM 51 C GLN A 4 21.544 21.722 33.363 1.00 0.00 C ATOM 52 O GLN A 4 21.154 22.375 32.397 1.00 0.00 O ATOM 53 CB GLN A 4 19.317 22.048 34.604 1.00 0.00 C ATOM 54 CG GLN A 4 19.622 23.490 35.049 1.00 0.00 C ATOM 55 CD GLN A 4 18.392 24.393 34.992 1.00 0.00 C ATOM 56 OE1 GLN A 4 17.737 24.680 35.986 1.00 0.00 O ATOM 57 NE2 GLN A 4 18.027 24.913 33.845 1.00 0.00 N ATOM 0 HA GLN A 4 20.196 20.214 33.963 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.752 22.084 33.672 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.672 21.583 35.350 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.013 23.478 36.067 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.403 23.905 34.413 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.550 24.695 32.997 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.220 25.535 33.801 1.00 0.00 H new ATOM 66 N PHE A 5 22.847 21.530 33.586 1.00 0.00 N ATOM 67 CA PHE A 5 23.935 22.053 32.752 1.00 0.00 C ATOM 68 C PHE A 5 23.915 23.575 32.506 1.00 0.00 C ATOM 69 O PHE A 5 24.561 24.054 31.578 1.00 0.00 O ATOM 70 CB PHE A 5 24.032 21.249 31.445 1.00 0.00 C ATOM 71 CG PHE A 5 24.044 19.738 31.610 1.00 0.00 C ATOM 72 CD1 PHE A 5 25.265 19.050 31.706 1.00 0.00 C ATOM 73 CD2 PHE A 5 22.833 19.021 31.708 1.00 0.00 C ATOM 74 CE1 PHE A 5 25.278 17.664 31.938 1.00 0.00 C ATOM 75 CE2 PHE A 5 22.851 17.635 31.934 1.00 0.00 C ATOM 76 CZ PHE A 5 24.075 16.954 32.053 1.00 0.00 C ATOM 0 H PHE A 5 23.186 20.987 34.380 1.00 0.00 H new ATOM 0 HA PHE A 5 24.846 21.911 33.333 1.00 0.00 H new ATOM 0 HB2 PHE A 5 23.191 21.521 30.807 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.940 21.548 30.921 1.00 0.00 H new ATOM 0 HD1 PHE A 5 26.196 19.587 31.601 1.00 0.00 H new ATOM 0 HD2 PHE A 5 21.890 19.539 31.609 1.00 0.00 H new ATOM 0 HE1 PHE A 5 26.220 17.143 32.028 1.00 0.00 H new ATOM 0 HE2 PHE A 5 21.922 17.091 32.017 1.00 0.00 H new ATOM 0 HZ PHE A 5 24.088 15.889 32.232 1.00 0.00 H new ATOM 86 N GLY A 6 23.149 24.346 33.288 1.00 0.00 N ATOM 87 CA GLY A 6 22.940 25.777 33.051 1.00 0.00 C ATOM 88 C GLY A 6 22.082 26.109 31.820 1.00 0.00 C ATOM 89 O GLY A 6 21.909 27.286 31.499 1.00 0.00 O ATOM 0 H GLY A 6 22.655 23.991 34.107 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.469 26.212 33.933 1.00 0.00 H new ATOM 0 HA3 GLY A 6 23.912 26.258 32.939 1.00 0.00 H new ATOM 93 N CYS A 7 21.529 25.096 31.146 1.00 0.00 N ATOM 94 CA CYS A 7 20.706 25.251 29.952 1.00 0.00 C ATOM 95 C CYS A 7 19.216 25.374 30.291 1.00 0.00 C ATOM 96 O CYS A 7 18.695 24.603 31.100 1.00 0.00 O ATOM 97 CB CYS A 7 20.921 24.044 29.034 1.00 0.00 C ATOM 98 SG CYS A 7 22.583 23.860 28.342 1.00 0.00 S ATOM 0 H CYS A 7 21.647 24.122 31.426 1.00 0.00 H new ATOM 0 HA CYS A 7 21.008 26.172 29.454 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.680 23.140 29.593 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.211 24.108 28.210 1.00 0.00 H new ATOM 103 N PHE A 8 18.527 26.315 29.648 1.00 0.00 N ATOM 104 CA PHE A 8 17.065 26.406 29.647 1.00 0.00 C ATOM 105 C PHE A 8 16.530 27.068 28.363 1.00 0.00 C ATOM 106 O PHE A 8 17.050 28.097 27.920 1.00 0.00 O ATOM 107 CB PHE A 8 16.582 27.141 30.903 1.00 0.00 C ATOM 108 CG PHE A 8 15.076 27.135 31.019 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.329 28.170 30.423 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.424 26.053 31.627 1.00 0.00 C ATOM 111 CE1 PHE A 8 12.931 28.109 30.430 1.00 0.00 C ATOM 112 CE2 PHE A 8 13.016 25.986 31.623 1.00 0.00 C ATOM 113 CZ PHE A 8 12.271 27.008 31.020 1.00 0.00 C ATOM 0 H PHE A 8 18.976 27.050 29.102 1.00 0.00 H new ATOM 0 HA PHE A 8 16.663 25.393 29.663 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.015 26.672 31.786 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.940 28.170 30.881 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.833 29.007 29.963 1.00 0.00 H new ATOM 0 HD2 PHE A 8 15.001 25.271 32.098 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.355 28.906 29.983 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.513 25.149 32.084 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.192 26.954 31.006 1.00 0.00 H new ATOM 123 N ALA A 9 15.477 26.493 27.767 1.00 0.00 N ATOM 124 CA ALA A 9 14.838 26.966 26.533 1.00 0.00 C ATOM 125 C ALA A 9 15.855 27.260 25.410 1.00 0.00 C ATOM 126 O ALA A 9 15.900 28.358 24.854 1.00 0.00 O ATOM 127 CB ALA A 9 13.862 28.108 26.853 1.00 0.00 C ATOM 0 H ALA A 9 15.032 25.657 28.144 1.00 0.00 H new ATOM 0 HA ALA A 9 14.235 26.162 26.111 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.392 28.454 25.932 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.095 27.750 27.540 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.405 28.932 27.314 1.00 0.00 H new ATOM 133 N ASN A 10 16.707 26.265 25.123 1.00 0.00 N ATOM 134 CA ASN A 10 17.808 26.289 24.148 1.00 0.00 C ATOM 135 C ASN A 10 18.958 27.284 24.424 1.00 0.00 C ATOM 136 O ASN A 10 19.850 27.419 23.583 1.00 0.00 O ATOM 137 CB ASN A 10 17.238 26.426 22.721 1.00 0.00 C ATOM 138 CG ASN A 10 16.325 25.332 22.281 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.143 24.279 22.883 1.00 0.00 O ATOM 140 ND2 ASN A 10 15.724 25.577 21.158 1.00 0.00 N ATOM 0 H ASN A 10 16.641 25.364 25.596 1.00 0.00 H new ATOM 0 HA ASN A 10 18.310 25.328 24.260 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.700 27.372 22.654 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.071 26.482 22.021 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.086 24.888 20.760 1.00 0.00 H new ATOM 0 HD22 ASN A 10 15.889 26.459 20.673 1.00 0.00 H new ATOM 147 N VAL A 11 18.996 27.944 25.588 1.00 0.00 N ATOM 148 CA VAL A 11 20.002 28.974 25.924 1.00 0.00 C ATOM 149 C VAL A 11 20.711 28.657 27.246 1.00 0.00 C ATOM 150 O VAL A 11 20.118 28.139 28.187 1.00 0.00 O ATOM 151 CB VAL A 11 19.355 30.377 25.975 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.404 31.492 26.137 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.594 30.714 24.683 1.00 0.00 C ATOM 0 H VAL A 11 18.323 27.780 26.336 1.00 0.00 H new ATOM 0 HA VAL A 11 20.754 28.969 25.135 1.00 0.00 H new ATOM 0 HB VAL A 11 18.681 30.337 26.831 1.00 0.00 H new ATOM 0 HG11 VAL A 11 19.904 32.460 26.168 1.00 0.00 H new ATOM 0 HG12 VAL A 11 20.957 31.339 27.064 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.095 31.467 25.294 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.157 31.709 24.767 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.283 30.690 23.838 1.00 0.00 H new ATOM 0 HG23 VAL A 11 17.802 29.982 24.526 1.00 0.00 H new ATOM 163 N ASP A 12 21.978 29.036 27.362 1.00 0.00 N ATOM 164 CA ASP A 12 22.811 28.973 28.571 1.00 0.00 C ATOM 165 C ASP A 12 22.501 30.109 29.583 1.00 0.00 C ATOM 166 O ASP A 12 23.390 30.681 30.220 1.00 0.00 O ATOM 167 CB ASP A 12 24.293 28.846 28.157 1.00 0.00 C ATOM 168 CG ASP A 12 24.828 29.998 27.306 1.00 0.00 C ATOM 169 OD1 ASP A 12 24.189 30.359 26.292 1.00 0.00 O ATOM 170 OD2 ASP A 12 25.940 30.511 27.573 1.00 0.00 O1- ATOM 0 H ASP A 12 22.489 29.421 26.568 1.00 0.00 H new ATOM 0 HA ASP A 12 22.561 28.077 29.139 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.901 28.768 29.058 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.422 27.916 27.604 1.00 0.00 H new ATOM 175 N VAL A 13 21.209 30.439 29.741 1.00 0.00 N ATOM 176 CA VAL A 13 20.683 31.505 30.626 1.00 0.00 C ATOM 177 C VAL A 13 20.957 31.269 32.109 1.00 0.00 C ATOM 178 O VAL A 13 21.027 32.229 32.876 1.00 0.00 O ATOM 179 CB VAL A 13 19.155 31.689 30.485 1.00 0.00 C ATOM 180 CG1 VAL A 13 18.823 32.647 29.351 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.390 30.382 30.253 1.00 0.00 C ATOM 0 H VAL A 13 20.467 29.953 29.237 1.00 0.00 H new ATOM 0 HA VAL A 13 21.218 32.394 30.293 1.00 0.00 H new ATOM 0 HB VAL A 13 18.833 32.096 31.443 1.00 0.00 H new ATOM 0 HG11 VAL A 13 17.741 32.758 29.274 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.275 33.619 29.552 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.215 32.251 28.414 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.325 30.595 30.164 1.00 0.00 H new ATOM 0 HG22 VAL A 13 18.744 29.911 29.336 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.557 29.709 31.094 1.00 0.00 H new ATOM 191 N LYS A 14 21.102 30.007 32.520 1.00 0.00 N ATOM 192 CA LYS A 14 21.284 29.584 33.921 1.00 0.00 C ATOM 193 C LYS A 14 22.711 29.174 34.279 1.00 0.00 C ATOM 194 O LYS A 14 23.011 29.063 35.469 1.00 0.00 O ATOM 195 CB LYS A 14 20.279 28.465 34.262 1.00 0.00 C ATOM 196 CG LYS A 14 18.816 28.923 34.197 1.00 0.00 C ATOM 197 CD LYS A 14 18.423 29.859 35.350 1.00 0.00 C ATOM 198 CE LYS A 14 18.146 29.113 36.661 1.00 0.00 C ATOM 199 NZ LYS A 14 16.858 28.385 36.608 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.097 29.221 31.869 1.00 0.00 H new ATOM 0 HA LYS A 14 21.086 30.462 34.535 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.423 27.634 33.572 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.491 28.089 35.263 1.00 0.00 H new ATOM 0 HG2 LYS A 14 18.643 29.433 33.249 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.167 28.047 34.211 1.00 0.00 H new ATOM 0 HD2 LYS A 14 19.222 30.582 35.512 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.535 30.424 35.065 1.00 0.00 H new ATOM 0 HE2 LYS A 14 18.955 28.410 36.859 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.131 29.822 37.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.644 27.990 37.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.101 29.040 36.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.924 27.613 35.914 1.00 0.00 H new ATOM 213 N GLY A 15 23.603 28.952 33.317 1.00 0.00 N ATOM 214 CA GLY A 15 25.013 28.676 33.632 1.00 0.00 C ATOM 215 C GLY A 15 25.833 28.141 32.465 1.00 0.00 C ATOM 216 O GLY A 15 25.682 28.608 31.343 1.00 0.00 O ATOM 0 H GLY A 15 23.384 28.956 32.321 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.477 29.594 33.994 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.054 27.955 34.448 1.00 0.00 H new ATOM 220 N ASP A 16 26.724 27.190 32.746 1.00 0.00 N ATOM 221 CA ASP A 16 27.735 26.689 31.808 1.00 0.00 C ATOM 222 C ASP A 16 27.572 25.200 31.460 1.00 0.00 C ATOM 223 O ASP A 16 27.606 24.314 32.321 1.00 0.00 O ATOM 224 CB ASP A 16 29.148 27.005 32.321 1.00 0.00 C ATOM 225 CG ASP A 16 29.317 26.676 33.806 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.710 25.538 34.141 1.00 0.00 O ATOM 227 OD2 ASP A 16 29.006 27.550 34.653 1.00 0.00 O1- ATOM 0 H ASP A 16 26.765 26.733 33.657 1.00 0.00 H new ATOM 0 HA ASP A 16 27.578 27.219 30.868 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.877 26.439 31.741 1.00 0.00 H new ATOM 0 HB3 ASP A 16 29.363 28.061 32.159 1.00 0.00 H new ATOM 232 N CYS A 17 27.467 24.954 30.152 1.00 0.00 N ATOM 233 CA CYS A 17 27.364 23.649 29.495 1.00 0.00 C ATOM 234 C CYS A 17 28.689 23.256 28.825 1.00 0.00 C ATOM 235 O CYS A 17 29.060 22.079 28.829 1.00 0.00 O ATOM 236 CB CYS A 17 26.160 23.726 28.536 1.00 0.00 C ATOM 237 SG CYS A 17 26.154 22.815 26.957 1.00 0.00 S ATOM 0 H CYS A 17 27.451 25.717 29.475 1.00 0.00 H new ATOM 0 HA CYS A 17 27.186 22.846 30.210 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.285 23.398 29.097 1.00 0.00 H new ATOM 0 HB3 CYS A 17 26.010 24.779 28.297 1.00 0.00 H new ATOM 242 N LYS A 18 29.484 24.232 28.360 1.00 0.00 N ATOM 243 CA LYS A 18 30.819 24.004 27.786 1.00 0.00 C ATOM 244 C LYS A 18 31.723 23.194 28.717 1.00 0.00 C ATOM 245 O LYS A 18 32.404 22.286 28.247 1.00 0.00 O ATOM 246 CB LYS A 18 31.432 25.359 27.386 1.00 0.00 C ATOM 247 CG LYS A 18 32.782 25.216 26.661 1.00 0.00 C ATOM 248 CD LYS A 18 34.025 25.255 27.572 1.00 0.00 C ATOM 249 CE LYS A 18 34.364 26.648 28.132 1.00 0.00 C ATOM 250 NZ LYS A 18 34.605 27.647 27.064 1.00 0.00 N1+ ATOM 0 H LYS A 18 29.214 25.215 28.372 1.00 0.00 H new ATOM 0 HA LYS A 18 30.720 23.391 26.890 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.733 25.891 26.740 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.568 25.968 28.280 1.00 0.00 H new ATOM 0 HG2 LYS A 18 32.783 24.274 26.112 1.00 0.00 H new ATOM 0 HG3 LYS A 18 32.867 26.015 25.924 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.870 24.570 28.406 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.883 24.885 27.011 1.00 0.00 H new ATOM 0 HE2 LYS A 18 33.546 26.990 28.766 1.00 0.00 H new ATOM 0 HE3 LYS A 18 35.249 26.576 28.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 35.024 28.504 27.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 35.257 27.250 26.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 33.704 27.889 26.605 1.00 0.00 H new ATOM 264 N ARG A 19 31.697 23.441 30.035 1.00 0.00 N ATOM 265 CA ARG A 19 32.513 22.708 31.023 1.00 0.00 C ATOM 266 C ARG A 19 32.177 21.218 31.142 1.00 0.00 C ATOM 267 O ARG A 19 33.076 20.425 31.419 1.00 0.00 O ATOM 268 CB ARG A 19 32.420 23.420 32.381 1.00 0.00 C ATOM 269 CG ARG A 19 33.277 24.695 32.362 1.00 0.00 C ATOM 270 CD ARG A 19 33.130 25.533 33.631 1.00 0.00 C ATOM 271 NE ARG A 19 33.538 24.788 34.831 1.00 0.00 N ATOM 272 CZ ARG A 19 32.828 24.579 35.924 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.561 24.847 36.031 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 33.371 24.080 36.986 1.00 0.00 N ATOM 0 H ARG A 19 31.106 24.160 30.452 1.00 0.00 H new ATOM 0 HA ARG A 19 33.541 22.723 30.662 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.382 23.672 32.599 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.760 22.755 33.175 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.324 24.420 32.234 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.999 25.300 31.499 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.734 26.436 33.542 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.093 25.852 33.737 1.00 0.00 H new ATOM 0 HE ARG A 19 34.476 24.387 34.817 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.055 25.244 35.239 1.00 0.00 H new ATOM 0 HH12 ARG A 19 31.072 24.660 36.907 1.00 0.00 H new ATOM 0 HH21 ARG A 19 34.363 23.841 36.988 1.00 0.00 H new ATOM 0 HH22 ARG A 19 32.808 23.925 37.822 1.00 0.00 H new ATOM 288 N HIS A 20 30.937 20.811 30.853 1.00 0.00 N ATOM 289 CA HIS A 20 30.571 19.391 30.741 1.00 0.00 C ATOM 290 C HIS A 20 31.175 18.757 29.483 1.00 0.00 C ATOM 291 O HIS A 20 31.800 17.701 29.564 1.00 0.00 O ATOM 292 CB HIS A 20 29.044 19.250 30.767 1.00 0.00 C ATOM 293 CG HIS A 20 28.544 17.885 30.363 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.681 16.707 31.105 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.864 17.611 29.216 1.00 0.00 C ATOM 296 CE1 HIS A 20 28.054 15.756 30.389 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.561 16.272 29.249 1.00 0.00 N ATOM 0 H HIS A 20 30.160 21.452 30.690 1.00 0.00 H new ATOM 0 HA HIS A 20 30.984 18.852 31.594 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.686 19.473 31.772 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.610 19.996 30.101 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.612 18.310 28.433 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.960 14.722 30.688 1.00 0.00 H new ATOM 0 HE2 HIS A 20 27.050 15.757 28.532 1.00 0.00 H new ATOM 305 N CYS A 21 31.060 19.425 28.333 1.00 0.00 N ATOM 306 CA CYS A 21 31.588 18.912 27.071 1.00 0.00 C ATOM 307 C CYS A 21 33.125 18.962 26.983 1.00 0.00 C ATOM 308 O CYS A 21 33.732 18.055 26.415 1.00 0.00 O ATOM 309 CB CYS A 21 30.888 19.662 25.936 1.00 0.00 C ATOM 310 SG CYS A 21 29.120 19.266 25.834 1.00 0.00 S ATOM 0 H CYS A 21 30.600 20.332 28.252 1.00 0.00 H new ATOM 0 HA CYS A 21 31.370 17.847 26.992 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.009 20.735 26.084 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.368 19.414 24.990 1.00 0.00 H new ATOM 315 N LYS A 22 33.793 19.924 27.637 1.00 0.00 N ATOM 316 CA LYS A 22 35.261 19.997 27.730 1.00 0.00 C ATOM 317 C LYS A 22 35.854 18.788 28.460 1.00 0.00 C ATOM 318 O LYS A 22 36.951 18.343 28.109 1.00 0.00 O ATOM 319 CB LYS A 22 35.647 21.330 28.396 1.00 0.00 C ATOM 320 CG LYS A 22 37.155 21.644 28.456 1.00 0.00 C ATOM 321 CD LYS A 22 37.756 22.280 27.185 1.00 0.00 C ATOM 322 CE LYS A 22 38.025 21.312 26.025 1.00 0.00 C ATOM 323 NZ LYS A 22 39.158 20.396 26.299 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.322 20.686 28.124 1.00 0.00 H new ATOM 0 HA LYS A 22 35.686 19.965 26.727 1.00 0.00 H new ATOM 0 HB2 LYS A 22 35.149 22.138 27.861 1.00 0.00 H new ATOM 0 HB3 LYS A 22 35.255 21.332 29.413 1.00 0.00 H new ATOM 0 HG2 LYS A 22 37.335 22.315 29.296 1.00 0.00 H new ATOM 0 HG3 LYS A 22 37.692 20.719 28.666 1.00 0.00 H new ATOM 0 HD2 LYS A 22 37.079 23.059 26.835 1.00 0.00 H new ATOM 0 HD3 LYS A 22 38.693 22.768 27.453 1.00 0.00 H new ATOM 0 HE2 LYS A 22 37.127 20.725 25.830 1.00 0.00 H new ATOM 0 HE3 LYS A 22 38.235 21.883 25.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 39.142 19.610 25.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.054 20.915 26.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.074 20.019 27.265 1.00 0.00 H new ATOM 337 N ALA A 23 35.115 18.210 29.408 1.00 0.00 N ATOM 338 CA ALA A 23 35.482 16.966 30.102 1.00 0.00 C ATOM 339 C ALA A 23 35.270 15.702 29.228 1.00 0.00 C ATOM 340 O ALA A 23 35.768 14.637 29.565 1.00 0.00 O ATOM 341 CB ALA A 23 34.675 16.918 31.404 1.00 0.00 C ATOM 0 H ALA A 23 34.226 18.598 29.724 1.00 0.00 H new ATOM 0 HA ALA A 23 36.550 16.967 30.319 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.919 16.007 31.950 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.921 17.785 32.017 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.610 16.928 31.172 1.00 0.00 H new ATOM 347 N GLU A 24 34.576 15.825 28.090 1.00 0.00 N ATOM 348 CA GLU A 24 34.458 14.817 27.021 1.00 0.00 C ATOM 349 C GLU A 24 35.362 15.169 25.809 1.00 0.00 C ATOM 350 O GLU A 24 35.323 14.504 24.770 1.00 0.00 O ATOM 351 CB GLU A 24 32.985 14.657 26.595 1.00 0.00 C ATOM 352 CG GLU A 24 31.966 14.351 27.716 1.00 0.00 C ATOM 353 CD GLU A 24 31.887 12.854 28.074 1.00 0.00 C ATOM 354 OE1 GLU A 24 30.824 12.225 27.841 1.00 0.00 O ATOM 355 OE2 GLU A 24 32.856 12.299 28.641 1.00 0.00 O1- ATOM 0 H GLU A 24 34.053 16.674 27.876 1.00 0.00 H new ATOM 0 HA GLU A 24 34.805 13.861 27.414 1.00 0.00 H new ATOM 0 HB2 GLU A 24 32.674 15.574 26.094 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.929 13.856 25.857 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.236 14.917 28.608 1.00 0.00 H new ATOM 0 HG3 GLU A 24 30.980 14.696 27.406 1.00 0.00 H new ATOM 362 N ASP A 25 36.163 16.232 25.944 1.00 0.00 N ATOM 363 CA ASP A 25 36.993 16.908 24.936 1.00 0.00 C ATOM 364 C ASP A 25 36.244 17.445 23.695 1.00 0.00 C ATOM 365 O ASP A 25 36.723 17.345 22.561 1.00 0.00 O ATOM 366 CB ASP A 25 38.271 16.103 24.622 1.00 0.00 C ATOM 367 CG ASP A 25 39.451 16.998 24.240 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.282 16.604 23.390 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.622 18.064 24.873 1.00 0.00 O1- ATOM 0 H ASP A 25 36.256 16.687 26.852 1.00 0.00 H new ATOM 0 HA ASP A 25 37.316 17.837 25.406 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.541 15.503 25.491 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.068 15.409 23.807 1.00 0.00 H new ATOM 374 N LYS A 26 35.055 18.017 23.916 1.00 0.00 N ATOM 375 CA LYS A 26 34.138 18.546 22.892 1.00 0.00 C ATOM 376 C LYS A 26 33.644 19.976 23.177 1.00 0.00 C ATOM 377 O LYS A 26 33.830 20.531 24.260 1.00 0.00 O ATOM 378 CB LYS A 26 32.914 17.614 22.780 1.00 0.00 C ATOM 379 CG LYS A 26 33.298 16.213 22.304 1.00 0.00 C ATOM 380 CD LYS A 26 32.288 15.694 21.284 1.00 0.00 C ATOM 381 CE LYS A 26 32.582 14.224 20.994 1.00 0.00 C ATOM 382 NZ LYS A 26 31.751 13.718 19.875 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.685 18.131 24.860 1.00 0.00 H new ATOM 0 HA LYS A 26 34.704 18.586 21.962 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.422 17.544 23.750 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.192 18.046 22.087 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.293 16.235 21.859 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.344 15.534 23.156 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.274 15.806 21.668 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.347 16.278 20.365 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.637 14.104 20.749 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.392 13.630 21.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.974 12.717 19.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.745 13.811 20.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 31.951 14.270 19.017 1.00 0.00 H new ATOM 396 N GLU A 27 32.959 20.545 22.192 1.00 0.00 N ATOM 397 CA GLU A 27 32.156 21.766 22.297 1.00 0.00 C ATOM 398 C GLU A 27 30.797 21.424 22.945 1.00 0.00 C ATOM 399 O GLU A 27 30.352 20.281 22.861 1.00 0.00 O ATOM 400 CB GLU A 27 31.936 22.338 20.890 1.00 0.00 C ATOM 401 CG GLU A 27 33.213 22.901 20.251 1.00 0.00 C ATOM 402 CD GLU A 27 33.469 24.347 20.664 1.00 0.00 C ATOM 403 OE1 GLU A 27 33.718 24.623 21.862 1.00 0.00 O ATOM 404 OE2 GLU A 27 33.417 25.237 19.777 1.00 0.00 O1- ATOM 0 H GLU A 27 32.945 20.151 21.251 1.00 0.00 H new ATOM 0 HA GLU A 27 32.670 22.504 22.912 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.532 21.556 20.247 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.186 23.127 20.941 1.00 0.00 H new ATOM 0 HG2 GLU A 27 34.065 22.285 20.540 1.00 0.00 H new ATOM 0 HG3 GLU A 27 33.131 22.843 19.166 1.00 0.00 H new ATOM 411 N GLY A 28 30.120 22.392 23.561 1.00 0.00 N ATOM 412 CA GLY A 28 28.783 22.244 24.172 1.00 0.00 C ATOM 413 C GLY A 28 27.733 23.262 23.698 1.00 0.00 C ATOM 414 O GLY A 28 28.074 24.418 23.423 1.00 0.00 O ATOM 0 H GLY A 28 30.493 23.337 23.656 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.414 21.240 23.962 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.884 22.327 25.254 1.00 0.00 H new ATOM 418 N ILE A 29 26.464 22.849 23.585 1.00 0.00 N ATOM 419 CA ILE A 29 25.352 23.689 23.115 1.00 0.00 C ATOM 420 C ILE A 29 24.052 23.271 23.829 1.00 0.00 C ATOM 421 O ILE A 29 23.860 22.091 24.131 1.00 0.00 O ATOM 422 CB ILE A 29 25.288 23.643 21.565 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.281 24.639 20.975 1.00 0.00 C ATOM 424 CG2 ILE A 29 25.133 22.244 20.947 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.857 24.114 20.738 1.00 0.00 C ATOM 0 H ILE A 29 26.174 21.900 23.823 1.00 0.00 H new ATOM 0 HA ILE A 29 25.507 24.736 23.374 1.00 0.00 H new ATOM 0 HB ILE A 29 26.286 23.966 21.269 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.221 25.499 21.642 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.674 24.999 20.025 1.00 0.00 H new ATOM 0 HG21 ILE A 29 25.099 22.328 19.861 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.980 21.622 21.237 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.210 21.788 21.305 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.241 24.910 20.319 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.889 23.276 20.042 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.429 23.783 21.684 1.00 0.00 H new ATOM 437 N CYS A 30 23.167 24.217 24.148 1.00 0.00 N ATOM 438 CA CYS A 30 21.965 23.933 24.933 1.00 0.00 C ATOM 439 C CYS A 30 20.781 23.473 24.067 1.00 0.00 C ATOM 440 O CYS A 30 20.309 24.197 23.187 1.00 0.00 O ATOM 441 CB CYS A 30 21.601 25.137 25.804 1.00 0.00 C ATOM 442 SG CYS A 30 22.769 25.495 27.147 1.00 0.00 S ATOM 0 H CYS A 30 23.262 25.194 23.872 1.00 0.00 H new ATOM 0 HA CYS A 30 22.195 23.092 25.587 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.523 26.017 25.166 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.615 24.969 26.236 1.00 0.00 H new ATOM 447 N HIS A 31 20.257 22.287 24.377 1.00 0.00 N ATOM 448 CA HIS A 31 19.006 21.739 23.839 1.00 0.00 C ATOM 449 C HIS A 31 17.971 21.596 24.960 1.00 0.00 C ATOM 450 O HIS A 31 18.041 20.686 25.792 1.00 0.00 O ATOM 451 CB HIS A 31 19.273 20.402 23.148 1.00 0.00 C ATOM 452 CG HIS A 31 19.749 20.588 21.738 1.00 0.00 C ATOM 453 ND1 HIS A 31 18.953 20.424 20.601 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.993 20.993 21.357 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.741 20.719 19.554 1.00 0.00 C ATOM 456 NE2 HIS A 31 20.966 21.068 19.981 1.00 0.00 N ATOM 0 H HIS A 31 20.709 21.654 25.037 1.00 0.00 H new ATOM 0 HA HIS A 31 18.601 22.424 23.095 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.020 19.844 23.713 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.361 19.805 23.148 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.831 21.211 22.003 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.434 20.681 18.519 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.747 21.343 19.385 1.00 0.00 H new ATOM 464 N GLY A 32 17.006 22.511 24.977 1.00 0.00 N ATOM 465 CA GLY A 32 16.015 22.622 26.034 1.00 0.00 C ATOM 466 C GLY A 32 16.665 22.898 27.391 1.00 0.00 C ATOM 467 O GLY A 32 17.405 23.874 27.541 1.00 0.00 O ATOM 0 H GLY A 32 16.892 23.208 24.241 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.316 23.424 25.795 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.436 21.700 26.088 1.00 0.00 H new ATOM 471 N THR A 33 16.420 22.007 28.354 1.00 0.00 N ATOM 472 CA THR A 33 16.945 22.046 29.730 1.00 0.00 C ATOM 473 C THR A 33 18.268 21.289 29.920 1.00 0.00 C ATOM 474 O THR A 33 18.693 21.066 31.057 1.00 0.00 O ATOM 475 CB THR A 33 15.901 21.510 30.725 1.00 0.00 C ATOM 476 OG1 THR A 33 15.639 20.157 30.419 1.00 0.00 O ATOM 477 CG2 THR A 33 14.578 22.270 30.669 1.00 0.00 C ATOM 0 H THR A 33 15.821 21.197 28.192 1.00 0.00 H new ATOM 0 HA THR A 33 17.155 23.097 29.928 1.00 0.00 H new ATOM 0 HB THR A 33 16.316 21.635 31.725 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.976 19.802 31.047 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.883 21.845 31.394 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.751 23.320 30.905 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.154 22.188 29.668 1.00 0.00 H new ATOM 485 N LYS A 34 18.903 20.834 28.827 1.00 0.00 N ATOM 486 CA LYS A 34 20.096 19.968 28.823 1.00 0.00 C ATOM 487 C LYS A 34 21.197 20.472 27.883 1.00 0.00 C ATOM 488 O LYS A 34 20.953 21.235 26.950 1.00 0.00 O ATOM 489 CB LYS A 34 19.687 18.538 28.423 1.00 0.00 C ATOM 490 CG LYS A 34 18.633 17.872 29.323 1.00 0.00 C ATOM 491 CD LYS A 34 19.106 17.638 30.765 1.00 0.00 C ATOM 492 CE LYS A 34 18.163 16.731 31.568 1.00 0.00 C ATOM 493 NZ LYS A 34 16.797 17.283 31.717 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.588 21.068 27.885 1.00 0.00 H new ATOM 0 HA LYS A 34 20.509 19.982 29.832 1.00 0.00 H new ATOM 0 HB2 LYS A 34 19.305 18.561 27.402 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.580 17.913 28.416 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.739 18.495 29.341 1.00 0.00 H new ATOM 0 HG3 LYS A 34 18.347 16.916 28.885 1.00 0.00 H new ATOM 0 HD2 LYS A 34 20.101 17.193 30.747 1.00 0.00 H new ATOM 0 HD3 LYS A 34 19.196 18.599 31.272 1.00 0.00 H new ATOM 0 HE2 LYS A 34 18.102 15.759 31.078 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.588 16.563 32.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.562 17.359 32.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.754 18.226 31.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.115 16.653 31.249 1.00 0.00 H new ATOM 507 N CYS A 35 22.419 19.992 28.110 1.00 0.00 N ATOM 508 CA CYS A 35 23.580 20.215 27.244 1.00 0.00 C ATOM 509 C CYS A 35 23.731 19.069 26.228 1.00 0.00 C ATOM 510 O CYS A 35 23.543 17.899 26.577 1.00 0.00 O ATOM 511 CB CYS A 35 24.806 20.354 28.148 1.00 0.00 C ATOM 512 SG CYS A 35 26.380 20.846 27.413 1.00 0.00 S ATOM 0 H CYS A 35 22.637 19.420 28.926 1.00 0.00 H new ATOM 0 HA CYS A 35 23.459 21.124 26.655 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.563 21.080 28.924 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.959 19.396 28.645 1.00 0.00 H new ATOM 517 N LYS A 36 24.088 19.402 24.985 1.00 0.00 N ATOM 518 CA LYS A 36 24.317 18.494 23.856 1.00 0.00 C ATOM 519 C LYS A 36 25.695 18.849 23.311 1.00 0.00 C ATOM 520 O LYS A 36 25.919 20.002 22.958 1.00 0.00 O ATOM 521 CB LYS A 36 23.195 18.734 22.819 1.00 0.00 C ATOM 522 CG LYS A 36 22.885 17.612 21.820 1.00 0.00 C ATOM 523 CD LYS A 36 24.003 17.301 20.822 1.00 0.00 C ATOM 524 CE LYS A 36 24.367 18.485 19.919 1.00 0.00 C ATOM 525 NZ LYS A 36 25.220 18.047 18.788 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.235 20.377 24.722 1.00 0.00 H new ATOM 0 HA LYS A 36 24.293 17.438 24.127 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.278 18.958 23.365 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.453 19.627 22.249 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.655 16.704 22.378 1.00 0.00 H new ATOM 0 HG3 LYS A 36 21.987 17.881 21.263 1.00 0.00 H new ATOM 0 HD2 LYS A 36 24.891 16.987 21.370 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.699 16.460 20.199 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.458 18.948 19.536 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.890 19.244 20.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.313 18.824 18.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 26.161 17.785 19.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.785 17.225 18.323 1.00 0.00 H new ATOM 539 N CYS A 37 26.632 17.916 23.277 1.00 0.00 N ATOM 540 CA CYS A 37 27.979 18.232 22.803 1.00 0.00 C ATOM 541 C CYS A 37 28.066 18.307 21.266 1.00 0.00 C ATOM 542 O CYS A 37 27.411 17.554 20.543 1.00 0.00 O ATOM 543 CB CYS A 37 29.032 17.328 23.453 1.00 0.00 C ATOM 544 SG CYS A 37 29.018 17.303 25.271 1.00 0.00 S ATOM 0 H CYS A 37 26.494 16.948 23.566 1.00 0.00 H new ATOM 0 HA CYS A 37 28.216 19.243 23.135 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.887 16.310 23.091 1.00 0.00 H new ATOM 0 HB3 CYS A 37 30.019 17.648 23.118 1.00 0.00 H new ATOM 549 N GLY A 38 28.854 19.259 20.769 1.00 0.00 N ATOM 550 CA GLY A 38 29.173 19.477 19.359 1.00 0.00 C ATOM 551 C GLY A 38 30.413 18.691 18.927 1.00 0.00 C ATOM 552 O GLY A 38 30.552 17.517 19.275 1.00 0.00 O ATOM 0 H GLY A 38 29.314 19.938 21.375 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.323 19.181 18.744 1.00 0.00 H new ATOM 0 HA3 GLY A 38 29.338 20.540 19.184 1.00 0.00 H new ATOM 556 N VAL A 39 31.325 19.326 18.185 1.00 0.00 N ATOM 557 CA VAL A 39 32.546 18.697 17.671 1.00 0.00 C ATOM 558 C VAL A 39 33.700 18.685 18.689 1.00 0.00 C ATOM 559 O VAL A 39 33.694 19.465 19.644 1.00 0.00 O ATOM 560 CB VAL A 39 32.994 19.343 16.340 1.00 0.00 C ATOM 561 CG1 VAL A 39 31.907 19.182 15.273 1.00 0.00 C ATOM 562 CG2 VAL A 39 33.367 20.823 16.463 1.00 0.00 C ATOM 0 H VAL A 39 31.235 20.307 17.920 1.00 0.00 H new ATOM 0 HA VAL A 39 32.289 17.655 17.483 1.00 0.00 H new ATOM 0 HB VAL A 39 33.899 18.812 16.047 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.239 19.643 14.343 1.00 0.00 H new ATOM 0 HG12 VAL A 39 31.716 18.122 15.105 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.991 19.667 15.611 1.00 0.00 H new ATOM 0 HG21 VAL A 39 33.670 21.204 15.488 1.00 0.00 H new ATOM 0 HG22 VAL A 39 32.506 21.387 16.821 1.00 0.00 H new ATOM 0 HG23 VAL A 39 34.191 20.933 17.168 1.00 0.00 H new ATOM 572 N PRO A 40 34.696 17.797 18.508 1.00 0.00 N ATOM 573 CA PRO A 40 35.974 17.825 19.219 1.00 0.00 C ATOM 574 C PRO A 40 36.670 19.186 19.073 1.00 0.00 C ATOM 575 O PRO A 40 36.620 19.805 18.009 1.00 0.00 O ATOM 576 CB PRO A 40 36.820 16.708 18.598 1.00 0.00 C ATOM 577 CG PRO A 40 35.780 15.733 18.048 1.00 0.00 C ATOM 578 CD PRO A 40 34.614 16.636 17.646 1.00 0.00 C ATOM 0 HA PRO A 40 35.831 17.675 20.289 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.470 17.088 17.810 1.00 0.00 H new ATOM 0 HB3 PRO A 40 37.463 16.233 19.339 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.166 15.174 17.195 1.00 0.00 H new ATOM 0 HG3 PRO A 40 35.480 15.002 18.799 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.686 16.923 16.597 1.00 0.00 H new ATOM 0 HD3 PRO A 40 33.661 16.123 17.772 1.00 0.00 H new