USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 120 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 13 CYS SG : rot 180:sc= -0.105 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= 0.131 USER MOD Set 1.3: A 20 HIS : no HD1:sc= -4.23 K(o=-5.7,f=-7.8!) USER MOD Set 1.4: A 25 CYS SG : rot -147:sc= -1.49 USER MOD Single : A 12 SER OG : rot -27:sc= 0.377 USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.13) USER MOD Single : A 22 THR OG1 : rot 170:sc= -0.572 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0113 USER MOD ----------------------------------------------------------------- ATOM 42 N VAL A 11 -11.150 -2.627 -1.726 1.00 0.00 N ATOM 43 CA VAL A 11 -10.187 -1.779 -2.421 1.00 0.00 C ATOM 44 C VAL A 11 -10.843 -1.048 -3.576 1.00 0.00 C ATOM 45 O VAL A 11 -11.535 -1.644 -4.401 1.00 0.00 O ATOM 46 CB VAL A 11 -9.020 -2.616 -2.941 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.544 -3.709 -3.876 1.00 0.00 C ATOM 48 CG2 VAL A 11 -8.049 -1.716 -3.708 1.00 0.00 C ATOM 0 HA VAL A 11 -9.813 -1.043 -1.709 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.505 -3.077 -2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.708 -4.304 -4.245 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.235 -4.353 -3.332 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -10.062 -3.250 -4.718 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.216 -2.313 -4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.567 -1.254 -4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.671 -0.939 -3.044 1.00 0.00 H new ATOM 58 N SER A 12 -10.605 0.252 -3.622 1.00 0.00 N ATOM 59 CA SER A 12 -11.154 1.088 -4.676 1.00 0.00 C ATOM 60 C SER A 12 -10.319 2.346 -4.835 1.00 0.00 C ATOM 61 O SER A 12 -10.151 3.125 -3.897 1.00 0.00 O ATOM 62 CB SER A 12 -12.594 1.474 -4.366 1.00 0.00 C ATOM 63 OG SER A 12 -13.337 0.307 -4.039 1.00 0.00 O ATOM 0 H SER A 12 -10.034 0.752 -2.940 1.00 0.00 H new ATOM 0 HA SER A 12 -11.134 0.517 -5.604 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.622 2.180 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.041 1.974 -5.225 1.00 0.00 H new ATOM 0 HG SER A 12 -12.938 -0.470 -4.483 1.00 0.00 H new ATOM 69 N CYS A 13 -9.803 2.526 -6.033 1.00 0.00 N ATOM 70 CA CYS A 13 -8.977 3.684 -6.341 1.00 0.00 C ATOM 71 C CYS A 13 -9.774 4.974 -6.156 1.00 0.00 C ATOM 72 O CYS A 13 -10.896 4.948 -5.646 1.00 0.00 O ATOM 73 CB CYS A 13 -8.474 3.581 -7.782 1.00 0.00 C ATOM 74 SG CYS A 13 -7.040 4.657 -8.008 1.00 0.00 S ATOM 0 H CYS A 13 -9.939 1.885 -6.815 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.126 3.705 -5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.206 2.550 -8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.266 3.865 -8.475 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.614 4.561 -9.232 1.00 0.00 H new ATOM 79 N ARG A 14 -9.193 6.101 -6.567 1.00 0.00 N ATOM 80 CA ARG A 14 -9.865 7.400 -6.438 1.00 0.00 C ATOM 81 C ARG A 14 -9.631 8.252 -7.682 1.00 0.00 C ATOM 82 O ARG A 14 -9.863 9.461 -7.674 1.00 0.00 O ATOM 83 CB ARG A 14 -9.342 8.134 -5.187 1.00 0.00 C ATOM 84 CG ARG A 14 -10.427 9.061 -4.625 1.00 0.00 C ATOM 85 CD ARG A 14 -9.811 9.994 -3.582 1.00 0.00 C ATOM 86 NE ARG A 14 -10.816 10.923 -3.080 1.00 0.00 N ATOM 87 CZ ARG A 14 -11.697 10.550 -2.157 1.00 0.00 C ATOM 88 NH1 ARG A 14 -11.669 9.335 -1.682 1.00 0.00 N ATOM 89 NH2 ARG A 14 -12.590 11.398 -1.726 1.00 0.00 N ATOM 0 H ARG A 14 -8.266 6.144 -6.989 1.00 0.00 H new ATOM 0 HA ARG A 14 -10.937 7.231 -6.334 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -9.044 7.409 -4.429 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.454 8.713 -5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.875 9.644 -5.430 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -11.226 8.472 -4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.402 9.410 -2.758 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.982 10.547 -4.023 1.00 0.00 H new ATOM 0 HE ARG A 14 -10.844 11.876 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.971 8.672 -2.019 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.345 9.049 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.612 12.348 -2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.266 11.111 -1.018 1.00 0.00 H new ATOM 103 N ILE A 15 -9.171 7.608 -8.753 1.00 0.00 N ATOM 104 CA ILE A 15 -8.905 8.300 -10.017 1.00 0.00 C ATOM 105 C ILE A 15 -9.574 7.558 -11.167 1.00 0.00 C ATOM 106 O ILE A 15 -10.051 8.168 -12.123 1.00 0.00 O ATOM 107 CB ILE A 15 -7.397 8.361 -10.268 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.703 9.046 -9.086 1.00 0.00 C ATOM 109 CG2 ILE A 15 -7.125 9.154 -11.548 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.201 8.760 -9.144 1.00 0.00 C ATOM 0 H ILE A 15 -8.974 6.607 -8.773 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.306 9.311 -9.955 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.009 7.348 -10.376 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.881 10.121 -9.118 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -7.118 8.682 -8.146 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.051 9.198 -11.727 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.614 8.664 -12.390 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.516 10.166 -11.439 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.705 9.246 -8.304 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.033 7.684 -9.091 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.793 9.145 -10.079 1.00 0.00 H new ATOM 122 N CYS A 16 -9.600 6.232 -11.061 1.00 0.00 N ATOM 123 CA CYS A 16 -10.203 5.382 -12.084 1.00 0.00 C ATOM 124 C CYS A 16 -11.091 4.321 -11.438 1.00 0.00 C ATOM 125 O CYS A 16 -11.876 3.659 -12.118 1.00 0.00 O ATOM 126 CB CYS A 16 -9.100 4.706 -12.896 1.00 0.00 C ATOM 127 SG CYS A 16 -8.253 3.489 -11.859 1.00 0.00 S ATOM 0 H CYS A 16 -9.207 5.720 -10.271 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.817 5.998 -12.741 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.525 4.219 -13.774 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.390 5.450 -13.257 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.315 2.910 -12.548 1.00 0.00 H new ATOM 132 N LYS A 17 -10.967 4.168 -10.120 1.00 0.00 N ATOM 133 CA LYS A 17 -11.766 3.193 -9.392 1.00 0.00 C ATOM 134 C LYS A 17 -11.482 1.782 -9.892 1.00 0.00 C ATOM 135 O LYS A 17 -12.402 1.018 -10.188 1.00 0.00 O ATOM 136 CB LYS A 17 -13.252 3.514 -9.554 1.00 0.00 C ATOM 137 CG LYS A 17 -13.484 5.011 -9.324 1.00 0.00 C ATOM 138 CD LYS A 17 -14.961 5.339 -9.547 1.00 0.00 C ATOM 139 CE LYS A 17 -15.275 6.716 -8.957 1.00 0.00 C ATOM 140 NZ LYS A 17 -14.501 7.759 -9.688 1.00 0.00 N ATOM 0 H LYS A 17 -10.323 4.706 -9.540 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.499 3.245 -8.337 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.588 3.233 -10.552 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.839 2.932 -8.844 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.189 5.284 -8.311 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.864 5.595 -10.005 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -15.190 5.328 -10.613 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -15.587 4.580 -9.079 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.343 6.921 -9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.021 6.736 -7.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.837 8.702 -9.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.491 7.668 -9.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.634 7.636 -10.712 1.00 0.00 H new ATOM 154 N GLY A 18 -10.199 1.439 -9.978 1.00 0.00 N ATOM 155 CA GLY A 18 -9.788 0.114 -10.438 1.00 0.00 C ATOM 156 C GLY A 18 -9.542 -0.818 -9.256 1.00 0.00 C ATOM 157 O GLY A 18 -10.092 -0.620 -8.172 1.00 0.00 O ATOM 0 H GLY A 18 -9.426 2.059 -9.736 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.558 -0.307 -11.084 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.881 0.197 -11.036 1.00 0.00 H new ATOM 161 N ASP A 19 -8.711 -1.835 -9.474 1.00 0.00 N ATOM 162 CA ASP A 19 -8.387 -2.804 -8.425 1.00 0.00 C ATOM 163 C ASP A 19 -7.101 -2.403 -7.701 1.00 0.00 C ATOM 164 O ASP A 19 -6.111 -3.133 -7.720 1.00 0.00 O ATOM 165 CB ASP A 19 -8.235 -4.206 -9.048 1.00 0.00 C ATOM 166 CG ASP A 19 -8.603 -5.289 -8.036 1.00 0.00 C ATOM 167 OD1 ASP A 19 -9.745 -5.313 -7.611 1.00 0.00 O ATOM 168 OD2 ASP A 19 -7.734 -6.078 -7.702 1.00 0.00 O ATOM 0 H ASP A 19 -8.249 -2.011 -10.366 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.197 -2.820 -7.696 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.874 -4.290 -9.927 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.209 -4.350 -9.385 1.00 0.00 H new ATOM 173 N HIS A 20 -7.127 -1.237 -7.063 1.00 0.00 N ATOM 174 CA HIS A 20 -5.965 -0.747 -6.336 1.00 0.00 C ATOM 175 C HIS A 20 -6.277 0.595 -5.682 1.00 0.00 C ATOM 176 O HIS A 20 -6.935 1.449 -6.275 1.00 0.00 O ATOM 177 CB HIS A 20 -4.776 -0.587 -7.285 1.00 0.00 C ATOM 178 CG HIS A 20 -5.231 0.094 -8.546 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.357 -0.584 -9.748 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.593 1.392 -8.808 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.778 0.301 -10.670 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.937 1.521 -10.149 1.00 0.00 N ATOM 0 H HIS A 20 -7.937 -0.618 -7.036 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.713 -1.472 -5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.991 -0.002 -6.806 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.350 -1.562 -7.519 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.608 2.192 -8.082 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.965 0.055 -11.705 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.245 2.365 -10.631 1.00 0.00 H new ATOM 189 N TRP A 21 -5.797 0.770 -4.461 1.00 0.00 N ATOM 190 CA TRP A 21 -6.023 2.011 -3.731 1.00 0.00 C ATOM 191 C TRP A 21 -5.550 3.205 -4.555 1.00 0.00 C ATOM 192 O TRP A 21 -5.198 3.062 -5.726 1.00 0.00 O ATOM 193 CB TRP A 21 -5.272 1.979 -2.396 1.00 0.00 C ATOM 194 CG TRP A 21 -5.971 1.061 -1.444 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.770 -0.275 -1.363 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.976 1.385 -0.440 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.587 -0.791 -0.374 1.00 0.00 N ATOM 198 CE2 TRP A 21 -7.350 0.193 0.224 1.00 0.00 C ATOM 199 CE3 TRP A 21 -7.594 2.585 -0.046 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -8.302 0.191 1.243 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -8.553 2.588 0.980 1.00 0.00 C ATOM 202 CH2 TRP A 21 -8.906 1.393 1.624 1.00 0.00 C ATOM 0 H TRP A 21 -5.251 0.073 -3.955 1.00 0.00 H new ATOM 0 HA TRP A 21 -7.092 2.112 -3.541 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.247 1.643 -2.553 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -5.218 2.983 -1.974 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.084 -0.845 -1.972 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.622 -1.778 -0.117 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -7.329 3.511 -0.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.571 -0.732 1.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -9.021 3.516 1.275 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.643 1.401 2.413 1.00 0.00 H new ATOM 213 N THR A 22 -5.544 4.382 -3.937 1.00 0.00 N ATOM 214 CA THR A 22 -5.112 5.595 -4.622 1.00 0.00 C ATOM 215 C THR A 22 -3.590 5.697 -4.621 1.00 0.00 C ATOM 216 O THR A 22 -2.987 6.150 -5.593 1.00 0.00 O ATOM 217 CB THR A 22 -5.713 6.825 -3.929 1.00 0.00 C ATOM 218 OG1 THR A 22 -7.062 6.553 -3.577 1.00 0.00 O ATOM 219 CG2 THR A 22 -5.663 8.029 -4.873 1.00 0.00 C ATOM 0 H THR A 22 -5.832 4.521 -2.968 1.00 0.00 H new ATOM 0 HA THR A 22 -5.459 5.554 -5.654 1.00 0.00 H new ATOM 0 HB THR A 22 -5.138 7.051 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.399 7.267 -2.996 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.091 8.899 -4.376 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.628 8.238 -5.142 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.235 7.809 -5.774 1.00 0.00 H new ATOM 227 N THR A 23 -2.976 5.270 -3.522 1.00 0.00 N ATOM 228 CA THR A 23 -1.523 5.317 -3.402 1.00 0.00 C ATOM 229 C THR A 23 -0.873 4.374 -4.410 1.00 0.00 C ATOM 230 O THR A 23 0.351 4.329 -4.534 1.00 0.00 O ATOM 231 CB THR A 23 -1.108 4.923 -1.979 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.989 5.534 -1.047 1.00 0.00 O ATOM 233 CG2 THR A 23 0.327 5.384 -1.703 1.00 0.00 C ATOM 0 H THR A 23 -3.458 4.890 -2.707 1.00 0.00 H new ATOM 0 HA THR A 23 -1.188 6.333 -3.609 1.00 0.00 H new ATOM 0 HB THR A 23 -1.158 3.839 -1.878 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.728 5.283 -0.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.612 5.100 -0.690 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.004 4.914 -2.416 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.387 6.467 -1.806 1.00 0.00 H new ATOM 241 N ARG A 24 -1.701 3.621 -5.133 1.00 0.00 N ATOM 242 CA ARG A 24 -1.202 2.675 -6.134 1.00 0.00 C ATOM 243 C ARG A 24 -2.088 2.698 -7.379 1.00 0.00 C ATOM 244 O ARG A 24 -2.649 1.676 -7.774 1.00 0.00 O ATOM 245 CB ARG A 24 -1.171 1.259 -5.537 1.00 0.00 C ATOM 246 CG ARG A 24 -2.377 1.070 -4.615 1.00 0.00 C ATOM 247 CD ARG A 24 -2.545 -0.415 -4.289 1.00 0.00 C ATOM 248 NE ARG A 24 -1.411 -0.891 -3.506 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.302 -2.169 -3.161 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.220 -3.024 -3.524 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.278 -2.572 -2.460 1.00 0.00 N ATOM 0 H ARG A 24 -2.717 3.646 -5.046 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.192 2.967 -6.422 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.189 0.516 -6.334 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.246 1.107 -4.980 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.239 1.641 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.278 1.452 -5.095 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.470 -0.570 -3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.626 -0.990 -5.211 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.689 -0.231 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.021 -2.710 -4.073 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.136 -4.005 -3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.440 -1.905 -2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.195 -3.554 -2.196 1.00 0.00 H new ATOM 265 N CYS A 25 -2.204 3.873 -8.000 1.00 0.00 N ATOM 266 CA CYS A 25 -3.017 4.026 -9.209 1.00 0.00 C ATOM 267 C CYS A 25 -2.114 4.045 -10.450 1.00 0.00 C ATOM 268 O CYS A 25 -1.098 4.737 -10.454 1.00 0.00 O ATOM 269 CB CYS A 25 -3.799 5.340 -9.143 1.00 0.00 C ATOM 270 SG CYS A 25 -4.782 5.535 -10.652 1.00 0.00 S ATOM 0 H CYS A 25 -1.747 4.730 -7.688 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.709 3.187 -9.275 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.450 5.344 -8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.112 6.179 -9.033 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.869 6.797 -10.953 1.00 0.00 H new ATOM 275 N PRO A 26 -2.444 3.321 -11.500 1.00 0.00 N ATOM 276 CA PRO A 26 -1.610 3.309 -12.738 1.00 0.00 C ATOM 277 C PRO A 26 -1.769 4.602 -13.536 1.00 0.00 C ATOM 278 O PRO A 26 -1.295 4.710 -14.667 1.00 0.00 O ATOM 279 CB PRO A 26 -2.142 2.099 -13.517 1.00 0.00 C ATOM 280 CG PRO A 26 -3.571 1.979 -13.098 1.00 0.00 C ATOM 281 CD PRO A 26 -3.626 2.443 -11.639 1.00 0.00 C ATOM 0 HA PRO A 26 -0.543 3.240 -12.526 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -2.056 2.251 -14.593 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.581 1.196 -13.277 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.215 2.594 -13.727 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -3.920 0.951 -13.193 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.550 2.980 -11.425 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -3.581 1.600 -10.950 1.00 0.00 H new