USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 NoAdj-H: A 1 THR H1 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 37 PRO C :(NH2R) USER MOD Single : A 1 THR N :NH3+ 128:sc= 1.24 (180deg=-0.649) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0716 USER MOD Single : A 6 THR OG1 : rot 46:sc= 0.0222 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 75:sc= 0.91 USER MOD Single : A 22 THR OG1 : rot 34:sc= 0.261 USER MOD Single : A 27 SER OG : rot -45:sc= 0.397 USER MOD Single : A 32 LYS NZ :NH3+ 173:sc=-0.00142 (180deg=-0.0619) USER MOD Single : A 34 ASN : amide:sc= 1.11 K(o=1.1,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.979 7.216 -0.855 1.00 0.00 N ATOM 2 CA THR A 1 4.243 7.331 -2.070 1.00 0.00 C ATOM 3 C THR A 1 3.838 5.918 -2.414 1.00 0.00 C ATOM 4 O THR A 1 4.180 4.998 -1.675 1.00 0.00 O ATOM 5 CB THR A 1 5.098 7.942 -3.206 1.00 0.00 C ATOM 6 OG1 THR A 1 5.941 8.974 -2.683 1.00 0.00 O ATOM 7 CG2 THR A 1 4.217 8.529 -4.302 1.00 0.00 C ATOM 0 H3 THR A 1 5.895 7.697 -0.957 1.00 0.00 H new ATOM 0 HA THR A 1 3.387 7.996 -1.953 1.00 0.00 H new ATOM 0 HB THR A 1 5.706 7.144 -3.632 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.480 9.355 -3.408 1.00 0.00 H new ATOM 0 HG21 THR A 1 4.845 8.951 -5.087 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.589 7.744 -4.723 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.586 9.312 -3.881 1.00 0.00 H new ATOM 15 N PHE A 2 3.109 5.747 -3.482 1.00 0.00 N ATOM 16 CA PHE A 2 2.650 4.434 -3.890 1.00 0.00 C ATOM 17 C PHE A 2 3.814 3.436 -3.956 1.00 0.00 C ATOM 18 O PHE A 2 4.671 3.512 -4.836 1.00 0.00 O ATOM 19 CB PHE A 2 1.949 4.574 -5.239 1.00 0.00 C ATOM 20 CG PHE A 2 1.732 3.288 -5.994 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.132 2.196 -5.390 1.00 0.00 C ATOM 22 CD2 PHE A 2 2.126 3.185 -7.319 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.929 1.026 -6.094 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.927 2.016 -8.026 1.00 0.00 C ATOM 25 CZ PHE A 2 1.327 0.935 -7.413 1.00 0.00 C ATOM 0 H PHE A 2 2.814 6.506 -4.096 1.00 0.00 H new ATOM 0 HA PHE A 2 1.949 4.039 -3.155 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.981 5.048 -5.078 1.00 0.00 H new ATOM 0 HB3 PHE A 2 2.534 5.248 -5.865 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.820 2.260 -4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 2 2.594 4.029 -7.804 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.459 0.181 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.240 1.948 -9.057 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.169 0.020 -7.964 1.00 0.00 H new ATOM 35 N CYS A 3 3.841 2.533 -2.978 1.00 0.00 N ATOM 36 CA CYS A 3 4.893 1.523 -2.859 1.00 0.00 C ATOM 37 C CYS A 3 5.054 0.705 -4.141 1.00 0.00 C ATOM 38 O CYS A 3 6.053 0.844 -4.852 1.00 0.00 O ATOM 39 CB CYS A 3 4.583 0.576 -1.695 1.00 0.00 C ATOM 40 SG CYS A 3 4.167 1.405 -0.133 1.00 0.00 S ATOM 0 H CYS A 3 3.134 2.480 -2.245 1.00 0.00 H new ATOM 0 HA CYS A 3 5.828 2.053 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.752 -0.069 -1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.446 -0.069 -1.530 1.00 0.00 H new ATOM 45 N GLY A 4 4.074 -0.145 -4.420 1.00 0.00 N ATOM 46 CA GLY A 4 4.110 -0.986 -5.599 1.00 0.00 C ATOM 47 C GLY A 4 2.897 -1.884 -5.644 1.00 0.00 C ATOM 48 O GLY A 4 2.238 -2.011 -6.674 1.00 0.00 O ATOM 0 H GLY A 4 3.244 -0.267 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.144 -0.366 -6.495 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.017 -1.590 -5.595 1.00 0.00 H new ATOM 52 N GLU A 5 2.589 -2.481 -4.501 1.00 0.00 N ATOM 53 CA GLU A 5 1.427 -3.345 -4.368 1.00 0.00 C ATOM 54 C GLU A 5 0.163 -2.501 -4.299 1.00 0.00 C ATOM 55 O GLU A 5 0.232 -1.281 -4.145 1.00 0.00 O ATOM 56 CB GLU A 5 1.521 -4.171 -3.095 1.00 0.00 C ATOM 57 CG GLU A 5 2.551 -5.270 -3.113 1.00 0.00 C ATOM 58 CD GLU A 5 2.683 -5.867 -1.742 1.00 0.00 C ATOM 59 OE1 GLU A 5 3.032 -5.109 -0.817 1.00 0.00 O ATOM 60 OE2 GLU A 5 2.441 -7.074 -1.572 1.00 0.00 O ATOM 0 H GLU A 5 3.135 -2.380 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 5 1.394 -4.007 -5.233 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.743 -3.502 -2.263 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.545 -4.614 -2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.262 -6.040 -3.828 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.512 -4.875 -3.441 1.00 0.00 H new ATOM 67 N THR A 6 -0.989 -3.143 -4.378 1.00 0.00 N ATOM 68 CA THR A 6 -2.241 -2.425 -4.293 1.00 0.00 C ATOM 69 C THR A 6 -3.181 -3.062 -3.276 1.00 0.00 C ATOM 70 O THR A 6 -3.719 -4.148 -3.485 1.00 0.00 O ATOM 71 CB THR A 6 -2.940 -2.332 -5.657 1.00 0.00 C ATOM 72 OG1 THR A 6 -2.870 -3.592 -6.337 1.00 0.00 O ATOM 73 CG2 THR A 6 -2.319 -1.245 -6.521 1.00 0.00 C ATOM 0 H THR A 6 -1.080 -4.152 -4.500 1.00 0.00 H new ATOM 0 HA THR A 6 -1.998 -1.415 -3.962 1.00 0.00 H new ATOM 0 HB THR A 6 -3.984 -2.075 -5.481 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.110 -4.312 -5.717 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.835 -1.203 -7.480 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.411 -0.283 -6.017 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.265 -1.469 -6.686 1.00 0.00 H new ATOM 81 N CYS A 7 -3.383 -2.355 -2.182 1.00 0.00 N ATOM 82 CA CYS A 7 -4.265 -2.796 -1.106 1.00 0.00 C ATOM 83 C CYS A 7 -5.719 -2.435 -1.439 1.00 0.00 C ATOM 84 O CYS A 7 -6.348 -1.656 -0.728 1.00 0.00 O ATOM 85 CB CYS A 7 -3.825 -2.137 0.218 1.00 0.00 C ATOM 86 SG CYS A 7 -3.057 -0.509 -0.036 1.00 0.00 S ATOM 0 H CYS A 7 -2.940 -1.453 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.200 -3.879 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.691 -2.029 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.120 -2.792 0.729 1.00 0.00 H new ATOM 91 N ARG A 8 -6.235 -2.979 -2.544 1.00 0.00 N ATOM 92 CA ARG A 8 -7.606 -2.682 -2.974 1.00 0.00 C ATOM 93 C ARG A 8 -8.607 -3.595 -2.293 1.00 0.00 C ATOM 94 O ARG A 8 -9.147 -3.270 -1.243 1.00 0.00 O ATOM 95 CB ARG A 8 -7.770 -2.832 -4.493 1.00 0.00 C ATOM 96 CG ARG A 8 -6.557 -2.445 -5.281 1.00 0.00 C ATOM 97 CD ARG A 8 -6.192 -0.970 -5.130 1.00 0.00 C ATOM 98 NE ARG A 8 -7.353 -0.084 -5.221 1.00 0.00 N ATOM 99 CZ ARG A 8 -7.308 1.167 -5.678 1.00 0.00 C ATOM 100 NH1 ARG A 8 -6.195 1.638 -6.236 1.00 0.00 N ATOM 101 NH2 ARG A 8 -8.380 1.944 -5.587 1.00 0.00 N ATOM 0 H ARG A 8 -5.730 -3.622 -3.154 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.798 -1.647 -2.690 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.022 -3.868 -4.720 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.612 -2.221 -4.819 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.713 -3.057 -4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.730 -2.665 -6.335 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.701 -0.819 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.472 -0.698 -5.902 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.255 -0.448 -4.915 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.372 1.041 -6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.165 2.596 -6.584 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.237 1.583 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.347 2.902 -5.936 1.00 0.00 H new ATOM 115 N VAL A 9 -8.860 -4.741 -2.912 1.00 0.00 N ATOM 116 CA VAL A 9 -9.812 -5.681 -2.374 1.00 0.00 C ATOM 117 C VAL A 9 -9.140 -6.625 -1.393 1.00 0.00 C ATOM 118 O VAL A 9 -9.775 -7.189 -0.505 1.00 0.00 O ATOM 119 CB VAL A 9 -10.523 -6.488 -3.484 1.00 0.00 C ATOM 120 CG1 VAL A 9 -11.382 -5.573 -4.342 1.00 0.00 C ATOM 121 CG2 VAL A 9 -9.513 -7.238 -4.344 1.00 0.00 C ATOM 0 H VAL A 9 -8.417 -5.034 -3.783 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.570 -5.100 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.172 -7.223 -3.007 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.875 -6.159 -5.118 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.135 -5.091 -3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.753 -4.813 -4.805 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.039 -7.798 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.832 -6.526 -4.811 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.945 -7.927 -3.720 1.00 0.00 H new ATOM 131 N ILE A 10 -7.840 -6.756 -1.553 1.00 0.00 N ATOM 132 CA ILE A 10 -7.023 -7.581 -0.688 1.00 0.00 C ATOM 133 C ILE A 10 -5.852 -6.737 -0.208 1.00 0.00 C ATOM 134 O ILE A 10 -4.735 -6.862 -0.708 1.00 0.00 O ATOM 135 CB ILE A 10 -6.514 -8.853 -1.408 1.00 0.00 C ATOM 136 CG1 ILE A 10 -6.017 -8.516 -2.822 1.00 0.00 C ATOM 137 CG2 ILE A 10 -7.612 -9.907 -1.458 1.00 0.00 C ATOM 138 CD1 ILE A 10 -5.429 -9.699 -3.561 1.00 0.00 C ATOM 0 H ILE A 10 -7.316 -6.289 -2.293 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.625 -7.922 0.154 1.00 0.00 H new ATOM 0 HB ILE A 10 -5.674 -9.257 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.847 -8.113 -3.402 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.264 -7.731 -2.755 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.240 -10.796 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.912 -10.169 -0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.471 -9.512 -2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.100 -9.383 -4.551 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.578 -10.090 -3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.185 -10.478 -3.661 1.00 0.00 H new ATOM 150 N PRO A 11 -6.112 -5.798 0.718 1.00 0.00 N ATOM 151 CA PRO A 11 -5.092 -4.879 1.209 1.00 0.00 C ATOM 152 C PRO A 11 -3.970 -5.529 1.997 1.00 0.00 C ATOM 153 O PRO A 11 -3.673 -6.714 1.856 1.00 0.00 O ATOM 154 CB PRO A 11 -5.865 -3.916 2.115 1.00 0.00 C ATOM 155 CG PRO A 11 -7.275 -4.053 1.694 1.00 0.00 C ATOM 156 CD PRO A 11 -7.428 -5.498 1.314 1.00 0.00 C ATOM 0 HA PRO A 11 -4.585 -4.410 0.365 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.739 -4.175 3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.514 -2.891 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.956 -3.783 2.501 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.501 -3.398 0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.638 -6.128 2.179 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -8.242 -5.650 0.605 1.00 0.00 H new ATOM 164 N VAL A 12 -3.355 -4.702 2.824 1.00 0.00 N ATOM 165 CA VAL A 12 -2.243 -5.096 3.661 1.00 0.00 C ATOM 166 C VAL A 12 -1.063 -5.518 2.804 1.00 0.00 C ATOM 167 O VAL A 12 -0.730 -6.699 2.700 1.00 0.00 O ATOM 168 CB VAL A 12 -2.597 -6.220 4.662 1.00 0.00 C ATOM 169 CG1 VAL A 12 -1.482 -6.399 5.685 1.00 0.00 C ATOM 170 CG2 VAL A 12 -3.921 -5.938 5.359 1.00 0.00 C ATOM 0 H VAL A 12 -3.621 -3.723 2.932 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.979 -4.220 4.254 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.703 -7.148 4.100 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.750 -7.194 6.380 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.557 -6.662 5.172 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.340 -5.469 6.235 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.144 -6.745 6.057 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.852 -4.996 5.903 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.716 -5.870 4.616 1.00 0.00 H new ATOM 180 N CYS A 13 -0.460 -4.523 2.180 1.00 0.00 N ATOM 181 CA CYS A 13 0.684 -4.713 1.300 1.00 0.00 C ATOM 182 C CYS A 13 1.768 -5.547 1.994 1.00 0.00 C ATOM 183 O CYS A 13 2.457 -5.057 2.883 1.00 0.00 O ATOM 184 CB CYS A 13 1.230 -3.336 0.936 1.00 0.00 C ATOM 185 SG CYS A 13 -0.059 -2.044 0.933 1.00 0.00 S ATOM 0 H CYS A 13 -0.752 -3.550 2.269 1.00 0.00 H new ATOM 0 HA CYS A 13 0.378 -5.250 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.012 -3.061 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.694 -3.383 -0.049 1.00 0.00 H new ATOM 190 N THR A 14 1.881 -6.812 1.605 1.00 0.00 N ATOM 191 CA THR A 14 2.845 -7.727 2.211 1.00 0.00 C ATOM 192 C THR A 14 4.269 -7.545 1.665 1.00 0.00 C ATOM 193 O THR A 14 5.244 -7.623 2.413 1.00 0.00 O ATOM 194 CB THR A 14 2.396 -9.185 2.000 1.00 0.00 C ATOM 195 OG1 THR A 14 1.022 -9.324 2.387 1.00 0.00 O ATOM 196 CG2 THR A 14 3.253 -10.148 2.812 1.00 0.00 C ATOM 0 H THR A 14 1.314 -7.231 0.868 1.00 0.00 H new ATOM 0 HA THR A 14 2.874 -7.490 3.275 1.00 0.00 H new ATOM 0 HB THR A 14 2.513 -9.430 0.944 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.736 -10.251 2.251 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.912 -11.169 2.643 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.294 -10.057 2.503 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.166 -9.907 3.872 1.00 0.00 H new ATOM 204 N TYR A 15 4.387 -7.301 0.370 1.00 0.00 N ATOM 205 CA TYR A 15 5.688 -7.108 -0.268 1.00 0.00 C ATOM 206 C TYR A 15 6.273 -5.761 0.123 1.00 0.00 C ATOM 207 O TYR A 15 7.453 -5.639 0.451 1.00 0.00 O ATOM 208 CB TYR A 15 5.535 -7.196 -1.791 1.00 0.00 C ATOM 209 CG TYR A 15 6.147 -8.436 -2.398 1.00 0.00 C ATOM 210 CD1 TYR A 15 5.729 -9.696 -1.997 1.00 0.00 C ATOM 211 CD2 TYR A 15 7.138 -8.350 -3.366 1.00 0.00 C ATOM 212 CE1 TYR A 15 6.280 -10.840 -2.542 1.00 0.00 C ATOM 213 CE2 TYR A 15 7.696 -9.489 -3.919 1.00 0.00 C ATOM 214 CZ TYR A 15 7.263 -10.731 -3.503 1.00 0.00 C ATOM 215 OH TYR A 15 7.815 -11.867 -4.050 1.00 0.00 O ATOM 0 H TYR A 15 3.594 -7.231 -0.268 1.00 0.00 H new ATOM 0 HA TYR A 15 6.368 -7.891 0.069 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.475 -7.166 -2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.994 -6.317 -2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.959 -9.785 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.479 -7.379 -3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.943 -11.813 -2.217 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.466 -9.406 -4.672 1.00 0.00 H new ATOM 0 HH TYR A 15 8.492 -11.615 -4.712 1.00 0.00 H new ATOM 225 N SER A 16 5.421 -4.757 0.089 1.00 0.00 N ATOM 226 CA SER A 16 5.795 -3.397 0.435 1.00 0.00 C ATOM 227 C SER A 16 5.910 -3.244 1.950 1.00 0.00 C ATOM 228 O SER A 16 6.390 -2.224 2.449 1.00 0.00 O ATOM 229 CB SER A 16 4.754 -2.432 -0.138 1.00 0.00 C ATOM 230 OG SER A 16 4.423 -2.774 -1.475 1.00 0.00 O ATOM 0 H SER A 16 4.443 -4.860 -0.181 1.00 0.00 H new ATOM 0 HA SER A 16 6.770 -3.164 0.006 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.856 -2.453 0.479 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.140 -1.413 -0.105 1.00 0.00 H new ATOM 0 HG SER A 16 3.841 -3.562 -1.476 1.00 0.00 H new ATOM 236 N ALA A 17 5.469 -4.271 2.673 1.00 0.00 N ATOM 237 CA ALA A 17 5.513 -4.266 4.133 1.00 0.00 C ATOM 238 C ALA A 17 6.940 -4.123 4.663 1.00 0.00 C ATOM 239 O ALA A 17 7.134 -3.718 5.805 1.00 0.00 O ATOM 240 CB ALA A 17 4.871 -5.520 4.701 1.00 0.00 C ATOM 0 H ALA A 17 5.075 -5.121 2.269 1.00 0.00 H new ATOM 0 HA ALA A 17 4.945 -3.396 4.463 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.917 -5.491 5.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.830 -5.572 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.405 -6.398 4.338 1.00 0.00 H new ATOM 246 N ALA A 18 7.934 -4.445 3.829 1.00 0.00 N ATOM 247 CA ALA A 18 9.340 -4.328 4.225 1.00 0.00 C ATOM 248 C ALA A 18 9.634 -2.901 4.682 1.00 0.00 C ATOM 249 O ALA A 18 10.298 -2.675 5.692 1.00 0.00 O ATOM 250 CB ALA A 18 10.251 -4.717 3.070 1.00 0.00 C ATOM 0 H ALA A 18 7.791 -4.787 2.879 1.00 0.00 H new ATOM 0 HA ALA A 18 9.531 -5.009 5.055 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.292 -4.625 3.380 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.049 -5.748 2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.065 -4.058 2.222 1.00 0.00 H new ATOM 256 N LEU A 19 9.085 -1.950 3.942 1.00 0.00 N ATOM 257 CA LEU A 19 9.213 -0.531 4.255 1.00 0.00 C ATOM 258 C LEU A 19 8.234 -0.112 5.328 1.00 0.00 C ATOM 259 O LEU A 19 8.338 0.973 5.889 1.00 0.00 O ATOM 260 CB LEU A 19 8.964 0.322 3.009 1.00 0.00 C ATOM 261 CG LEU A 19 10.204 0.753 2.237 1.00 0.00 C ATOM 262 CD1 LEU A 19 11.120 -0.430 1.951 1.00 0.00 C ATOM 263 CD2 LEU A 19 9.809 1.446 0.942 1.00 0.00 C ATOM 0 H LEU A 19 8.536 -2.139 3.104 1.00 0.00 H new ATOM 0 HA LEU A 19 10.230 -0.375 4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.316 -0.237 2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.417 1.216 3.308 1.00 0.00 H new ATOM 0 HG LEU A 19 10.756 1.458 2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.995 -0.087 1.399 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.438 -0.880 2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.584 -1.170 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.707 1.748 0.402 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.228 0.761 0.325 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.209 2.327 1.169 1.00 0.00 H new ATOM 275 N GLY A 20 7.252 -0.951 5.554 1.00 0.00 N ATOM 276 CA GLY A 20 6.209 -0.647 6.499 1.00 0.00 C ATOM 277 C GLY A 20 4.958 -0.336 5.729 1.00 0.00 C ATOM 278 O GLY A 20 3.893 -0.874 6.014 1.00 0.00 O ATOM 0 H GLY A 20 7.155 -1.855 5.092 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.044 -1.491 7.168 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.494 0.202 7.121 1.00 0.00 H new ATOM 282 N CYS A 21 5.151 0.508 4.711 1.00 0.00 N ATOM 283 CA CYS A 21 4.113 0.931 3.779 1.00 0.00 C ATOM 284 C CYS A 21 2.736 1.063 4.408 1.00 0.00 C ATOM 285 O CYS A 21 1.968 0.100 4.487 1.00 0.00 O ATOM 286 CB CYS A 21 4.080 -0.010 2.574 1.00 0.00 C ATOM 287 SG CYS A 21 5.281 0.443 1.270 1.00 0.00 S ATOM 0 H CYS A 21 6.060 0.925 4.511 1.00 0.00 H new ATOM 0 HA CYS A 21 4.378 1.937 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.285 -1.027 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.076 -0.011 2.149 1.00 0.00 H new ATOM 292 N THR A 22 2.395 2.276 4.798 1.00 0.00 N ATOM 293 CA THR A 22 1.099 2.519 5.361 1.00 0.00 C ATOM 294 C THR A 22 0.131 2.857 4.260 1.00 0.00 C ATOM 295 O THR A 22 0.246 3.873 3.579 1.00 0.00 O ATOM 296 CB THR A 22 1.086 3.634 6.398 1.00 0.00 C ATOM 297 OG1 THR A 22 1.729 4.804 5.874 1.00 0.00 O ATOM 298 CG2 THR A 22 1.769 3.201 7.687 1.00 0.00 C ATOM 0 H THR A 22 2.998 3.096 4.733 1.00 0.00 H new ATOM 0 HA THR A 22 0.806 1.604 5.876 1.00 0.00 H new ATOM 0 HB THR A 22 0.046 3.865 6.627 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.556 4.869 4.912 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.742 4.020 8.406 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.249 2.337 8.102 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.805 2.935 7.478 1.00 0.00 H new ATOM 306 N CYS A 23 -0.813 1.988 4.105 1.00 0.00 N ATOM 307 CA CYS A 23 -1.843 2.130 3.107 1.00 0.00 C ATOM 308 C CYS A 23 -3.036 2.849 3.733 1.00 0.00 C ATOM 309 O CYS A 23 -3.095 2.989 4.954 1.00 0.00 O ATOM 310 CB CYS A 23 -2.230 0.728 2.602 1.00 0.00 C ATOM 311 SG CYS A 23 -3.688 0.644 1.509 1.00 0.00 S ATOM 0 H CYS A 23 -0.899 1.144 4.672 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.495 2.720 2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.377 0.307 2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.412 0.090 3.467 1.00 0.00 H new ATOM 316 N ASP A 24 -3.984 3.272 2.918 1.00 0.00 N ATOM 317 CA ASP A 24 -5.175 3.941 3.432 1.00 0.00 C ATOM 318 C ASP A 24 -6.239 2.896 3.758 1.00 0.00 C ATOM 319 O ASP A 24 -6.628 2.741 4.911 1.00 0.00 O ATOM 320 CB ASP A 24 -5.704 4.949 2.404 1.00 0.00 C ATOM 321 CG ASP A 24 -6.956 5.671 2.866 1.00 0.00 C ATOM 322 OD1 ASP A 24 -6.932 6.293 3.943 1.00 0.00 O ATOM 323 OD2 ASP A 24 -7.966 5.635 2.138 1.00 0.00 O ATOM 0 H ASP A 24 -3.958 3.168 1.904 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.921 4.487 4.341 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.927 5.683 2.191 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.916 4.429 1.470 1.00 0.00 H new ATOM 328 N ASP A 25 -6.654 2.166 2.719 1.00 0.00 N ATOM 329 CA ASP A 25 -7.651 1.083 2.813 1.00 0.00 C ATOM 330 C ASP A 25 -8.938 1.505 3.474 1.00 0.00 C ATOM 331 O ASP A 25 -9.025 1.787 4.668 1.00 0.00 O ATOM 332 CB ASP A 25 -7.082 -0.172 3.495 1.00 0.00 C ATOM 333 CG ASP A 25 -8.099 -1.298 3.636 1.00 0.00 C ATOM 334 OD1 ASP A 25 -9.180 -1.229 3.004 1.00 0.00 O ATOM 335 OD2 ASP A 25 -7.795 -2.273 4.352 1.00 0.00 O ATOM 0 H ASP A 25 -6.304 2.309 1.772 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.893 0.833 1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.229 -0.533 2.921 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.710 0.098 4.484 1.00 0.00 H new ATOM 340 N ARG A 26 -9.953 1.489 2.651 1.00 0.00 N ATOM 341 CA ARG A 26 -11.291 1.821 3.054 1.00 0.00 C ATOM 342 C ARG A 26 -12.190 0.843 2.338 1.00 0.00 C ATOM 343 O ARG A 26 -13.155 1.229 1.675 1.00 0.00 O ATOM 344 CB ARG A 26 -11.611 3.251 2.629 1.00 0.00 C ATOM 345 CG ARG A 26 -10.499 4.251 2.906 1.00 0.00 C ATOM 346 CD ARG A 26 -10.322 4.519 4.394 1.00 0.00 C ATOM 347 NE ARG A 26 -11.067 5.699 4.836 1.00 0.00 N ATOM 348 CZ ARG A 26 -10.718 6.953 4.534 1.00 0.00 C ATOM 349 NH1 ARG A 26 -9.611 7.196 3.840 1.00 0.00 N ATOM 350 NH2 ARG A 26 -11.471 7.969 4.948 1.00 0.00 N ATOM 0 H ARG A 26 -9.870 1.240 1.665 1.00 0.00 H new ATOM 0 HA ARG A 26 -11.423 1.760 4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -11.833 3.259 1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -12.514 3.577 3.145 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.563 3.874 2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.719 5.188 2.394 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.654 3.649 4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.263 4.657 4.613 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.900 5.556 5.407 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.021 6.422 3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.352 8.156 3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.313 7.790 5.495 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.206 8.927 4.718 1.00 0.00 H new ATOM 364 N SER A 27 -11.758 -0.422 2.394 1.00 0.00 N ATOM 365 CA SER A 27 -12.383 -1.523 1.674 1.00 0.00 C ATOM 366 C SER A 27 -11.847 -1.425 0.252 1.00 0.00 C ATOM 367 O SER A 27 -12.317 -2.084 -0.679 1.00 0.00 O ATOM 368 CB SER A 27 -13.920 -1.462 1.711 1.00 0.00 C ATOM 369 OG SER A 27 -14.495 -2.577 1.051 1.00 0.00 O ATOM 0 H SER A 27 -10.952 -0.707 2.951 1.00 0.00 H new ATOM 0 HA SER A 27 -12.141 -2.480 2.136 1.00 0.00 H new ATOM 0 HB2 SER A 27 -14.260 -1.434 2.746 1.00 0.00 H new ATOM 0 HB3 SER A 27 -14.261 -0.541 1.238 1.00 0.00 H new ATOM 0 HG SER A 27 -14.028 -2.732 0.204 1.00 0.00 H new ATOM 375 N ASP A 28 -10.830 -0.560 0.156 1.00 0.00 N ATOM 376 CA ASP A 28 -10.103 -0.242 -1.061 1.00 0.00 C ATOM 377 C ASP A 28 -9.190 0.948 -0.781 1.00 0.00 C ATOM 378 O ASP A 28 -9.617 1.918 -0.155 1.00 0.00 O ATOM 379 CB ASP A 28 -11.056 0.090 -2.220 1.00 0.00 C ATOM 380 CG ASP A 28 -10.325 0.355 -3.521 1.00 0.00 C ATOM 381 OD1 ASP A 28 -9.589 -0.538 -3.985 1.00 0.00 O ATOM 382 OD2 ASP A 28 -10.481 1.454 -4.091 1.00 0.00 O ATOM 0 H ASP A 28 -10.483 -0.044 0.965 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.518 -1.112 -1.360 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.752 -0.737 -2.361 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.650 0.965 -1.957 1.00 0.00 H new ATOM 387 N GLY A 29 -7.936 0.877 -1.216 1.00 0.00 N ATOM 388 CA GLY A 29 -7.016 1.972 -0.969 1.00 0.00 C ATOM 389 C GLY A 29 -5.803 1.948 -1.861 1.00 0.00 C ATOM 390 O GLY A 29 -5.902 1.683 -3.056 1.00 0.00 O ATOM 0 H GLY A 29 -7.543 0.089 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.542 2.917 -1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.693 1.938 0.072 1.00 0.00 H new ATOM 394 N LEU A 30 -4.651 2.250 -1.280 1.00 0.00 N ATOM 395 CA LEU A 30 -3.412 2.303 -2.029 1.00 0.00 C ATOM 396 C LEU A 30 -2.217 2.366 -1.063 1.00 0.00 C ATOM 397 O LEU A 30 -2.223 3.145 -0.107 1.00 0.00 O ATOM 398 CB LEU A 30 -3.488 3.537 -2.935 1.00 0.00 C ATOM 399 CG LEU A 30 -2.493 3.611 -4.099 1.00 0.00 C ATOM 400 CD1 LEU A 30 -1.105 3.965 -3.612 1.00 0.00 C ATOM 401 CD2 LEU A 30 -2.473 2.298 -4.869 1.00 0.00 C ATOM 0 H LEU A 30 -4.553 2.462 -0.287 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.271 1.411 -2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.496 3.593 -3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.348 4.422 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.822 4.403 -4.772 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.422 4.010 -4.460 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.130 4.935 -3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.761 3.206 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.761 2.369 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.176 1.489 -4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.467 2.094 -5.266 1.00 0.00 H new ATOM 413 N CYS A 31 -1.222 1.511 -1.300 1.00 0.00 N ATOM 414 CA CYS A 31 -0.033 1.418 -0.444 1.00 0.00 C ATOM 415 C CYS A 31 0.827 2.669 -0.519 1.00 0.00 C ATOM 416 O CYS A 31 1.077 3.194 -1.603 1.00 0.00 O ATOM 417 CB CYS A 31 0.818 0.220 -0.860 1.00 0.00 C ATOM 418 SG CYS A 31 -0.086 -1.354 -0.972 1.00 0.00 S ATOM 0 H CYS A 31 -1.215 0.864 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.387 1.303 0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.271 0.433 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.633 0.105 -0.145 1.00 0.00 H new ATOM 423 N LYS A 32 1.309 3.128 0.627 1.00 0.00 N ATOM 424 CA LYS A 32 2.162 4.298 0.676 1.00 0.00 C ATOM 425 C LYS A 32 3.433 3.952 1.453 1.00 0.00 C ATOM 426 O LYS A 32 3.367 3.257 2.450 1.00 0.00 O ATOM 427 CB LYS A 32 1.393 5.457 1.302 1.00 0.00 C ATOM 428 CG LYS A 32 0.397 6.105 0.348 1.00 0.00 C ATOM 429 CD LYS A 32 0.973 6.246 -1.053 1.00 0.00 C ATOM 430 CE LYS A 32 -0.050 6.766 -2.041 1.00 0.00 C ATOM 431 NZ LYS A 32 -0.554 8.118 -1.669 1.00 0.00 N ATOM 0 H LYS A 32 1.121 2.704 1.535 1.00 0.00 H new ATOM 0 HA LYS A 32 2.459 4.608 -0.326 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.861 5.097 2.183 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.102 6.211 1.644 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.513 5.506 0.309 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.116 7.088 0.727 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.827 6.923 -1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.343 5.278 -1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.395 6.807 -3.035 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.887 6.070 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.160 8.484 -2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.105 8.053 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.251 8.761 -1.527 1.00 0.00 H new ATOM 445 N ARG A 33 4.586 4.363 0.938 1.00 0.00 N ATOM 446 CA ARG A 33 5.884 4.001 1.537 1.00 0.00 C ATOM 447 C ARG A 33 6.248 4.797 2.791 1.00 0.00 C ATOM 448 O ARG A 33 5.390 5.307 3.506 1.00 0.00 O ATOM 449 CB ARG A 33 7.006 4.225 0.516 1.00 0.00 C ATOM 450 CG ARG A 33 6.837 3.489 -0.797 1.00 0.00 C ATOM 451 CD ARG A 33 7.929 3.879 -1.778 1.00 0.00 C ATOM 452 NE ARG A 33 7.690 3.344 -3.116 1.00 0.00 N ATOM 453 CZ ARG A 33 8.472 3.590 -4.164 1.00 0.00 C ATOM 454 NH1 ARG A 33 9.543 4.369 -4.039 1.00 0.00 N ATOM 455 NH2 ARG A 33 8.176 3.053 -5.344 1.00 0.00 N ATOM 0 H ARG A 33 4.658 4.948 0.106 1.00 0.00 H new ATOM 0 HA ARG A 33 5.781 2.955 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.080 5.293 0.309 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.951 3.921 0.966 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.866 2.413 -0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.860 3.717 -1.224 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.996 4.966 -1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.890 3.518 -1.411 1.00 0.00 H new ATOM 0 HE ARG A 33 6.875 2.746 -3.255 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.770 4.783 -3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.137 4.553 -4.847 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.354 2.457 -5.441 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.771 3.237 -6.152 1.00 0.00 H new ATOM 469 N ASN A 34 7.563 4.884 3.013 1.00 0.00 N ATOM 470 CA ASN A 34 8.177 5.594 4.133 1.00 0.00 C ATOM 471 C ASN A 34 9.534 6.087 3.659 1.00 0.00 C ATOM 472 O ASN A 34 10.173 5.421 2.852 1.00 0.00 O ATOM 473 CB ASN A 34 8.355 4.684 5.335 1.00 0.00 C ATOM 474 CG ASN A 34 7.060 4.357 6.050 1.00 0.00 C ATOM 475 OD1 ASN A 34 6.327 5.245 6.473 1.00 0.00 O ATOM 476 ND2 ASN A 34 6.792 3.070 6.206 1.00 0.00 N ATOM 0 H ASN A 34 8.249 4.447 2.397 1.00 0.00 H new ATOM 0 HA ASN A 34 7.537 6.420 4.444 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.824 3.756 5.010 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.039 5.157 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.945 2.781 6.696 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.432 2.367 5.836 1.00 0.00 H new ATOM 483 N GLY A 35 9.936 7.276 4.083 1.00 0.00 N ATOM 484 CA GLY A 35 11.181 7.851 3.589 1.00 0.00 C ATOM 485 C GLY A 35 10.865 8.598 2.313 1.00 0.00 C ATOM 486 O GLY A 35 11.234 9.756 2.125 1.00 0.00 O ATOM 0 H GLY A 35 9.430 7.853 4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.612 8.524 4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.917 7.069 3.403 1.00 0.00 H new ATOM 490 N ASP A 36 10.082 7.918 1.492 1.00 0.00 N ATOM 491 CA ASP A 36 9.549 8.429 0.242 1.00 0.00 C ATOM 492 C ASP A 36 8.076 7.979 0.140 1.00 0.00 C ATOM 493 O ASP A 36 7.661 7.420 -0.877 1.00 0.00 O ATOM 494 CB ASP A 36 10.352 7.891 -0.959 1.00 0.00 C ATOM 495 CG ASP A 36 10.298 6.370 -1.104 1.00 0.00 C ATOM 496 OD1 ASP A 36 9.875 5.680 -0.148 1.00 0.00 O ATOM 497 OD2 ASP A 36 10.681 5.860 -2.180 1.00 0.00 O ATOM 0 H ASP A 36 9.790 6.960 1.686 1.00 0.00 H new ATOM 0 HA ASP A 36 9.622 9.516 0.225 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.972 8.348 -1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.392 8.200 -0.857 1.00 0.00 H new ATOM 502 N PRO A 37 7.265 8.175 1.224 1.00 0.00 N ATOM 503 CA PRO A 37 5.854 7.737 1.284 1.00 0.00 C ATOM 504 C PRO A 37 5.012 8.137 0.089 1.00 0.00 C ATOM 505 O PRO A 37 4.402 9.205 0.034 1.00 0.00 O ATOM 506 CB PRO A 37 5.373 8.357 2.598 1.00 0.00 C ATOM 507 CG PRO A 37 6.599 8.223 3.415 1.00 0.00 C ATOM 508 CD PRO A 37 7.643 8.794 2.514 1.00 0.00 C ATOM 0 HA PRO A 37 5.759 6.652 1.251 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.064 9.395 2.479 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.527 7.820 3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.525 8.774 4.353 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.806 7.184 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.606 9.883 2.476 1.00 0.00 H new ATOM 0 HD3 PRO A 37 8.651 8.520 2.824 1.00 0.00 H new