USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 35 ASN : amide:sc= -3.73 K(o=-2.9,f=-11!) USER MOD Set 1.2: A 37 SER OG : rot 107:sc= 0.84 USER MOD Single : A 8 SER OG : rot 107:sc= 1.83 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.844 K(o=-0.84,f=-0.17) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.314 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.635 K(o=-0.63,f=-3.1!) USER MOD Single : A 27 CYS SG : rot 180:sc= -0.0675 USER MOD Single : A 30 GLN : amide:sc= -0.0441 K(o=-0.044,f=-1.2!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.375 10.963 -10.255 1.00 11.53 N ATOM 79 CA CYS A 7 3.247 11.806 -11.438 1.00 4.04 C ATOM 80 C CYS A 7 1.847 11.697 -12.035 1.00 3.14 C ATOM 81 O CYS A 7 0.945 11.122 -11.426 1.00 71.14 O ATOM 82 CB CYS A 7 4.292 11.413 -12.484 1.00 40.22 C ATOM 83 SG CYS A 7 5.977 11.223 -11.818 1.00 33.50 S ATOM 0 HA CYS A 7 3.414 12.840 -11.137 1.00 4.04 H new ATOM 0 HB2 CYS A 7 3.989 10.475 -12.950 1.00 40.22 H new ATOM 0 HB3 CYS A 7 4.306 12.169 -13.269 1.00 40.22 H new ATOM 88 N SER A 8 1.675 12.253 -13.229 1.00 55.44 N ATOM 89 CA SER A 8 0.384 12.222 -13.908 1.00 1.33 C ATOM 90 C SER A 8 0.354 11.125 -14.968 1.00 11.43 C ATOM 91 O SER A 8 1.253 10.286 -15.035 1.00 72.11 O ATOM 92 CB SER A 8 0.090 13.578 -14.552 1.00 40.32 C ATOM 93 OG SER A 8 1.116 14.513 -14.265 1.00 61.42 O ATOM 0 H SER A 8 2.413 12.731 -13.747 1.00 55.44 H new ATOM 0 HA SER A 8 -0.384 12.007 -13.165 1.00 1.33 H new ATOM 0 HB2 SER A 8 -0.006 13.458 -15.631 1.00 40.32 H new ATOM 0 HB3 SER A 8 -0.865 13.958 -14.188 1.00 40.32 H new ATOM 0 HG SER A 8 1.656 14.663 -15.069 1.00 61.42 H new ATOM 99 N LEU A 9 -0.686 11.139 -15.794 1.00 60.22 N ATOM 100 CA LEU A 9 -0.835 10.146 -16.852 1.00 72.33 C ATOM 101 C LEU A 9 0.222 10.341 -17.935 1.00 34.52 C ATOM 102 O LEU A 9 1.070 9.476 -18.151 1.00 1.30 O ATOM 103 CB LEU A 9 -2.233 10.233 -17.467 1.00 33.40 C ATOM 104 CG LEU A 9 -3.381 10.490 -16.490 1.00 32.40 C ATOM 105 CD1 LEU A 9 -3.793 11.953 -16.523 1.00 52.15 C ATOM 106 CD2 LEU A 9 -4.567 9.592 -16.813 1.00 11.33 C ATOM 0 H LEU A 9 -1.438 11.827 -15.752 1.00 60.22 H new ATOM 0 HA LEU A 9 -0.699 9.158 -16.411 1.00 72.33 H new ATOM 0 HB2 LEU A 9 -2.232 11.029 -18.212 1.00 33.40 H new ATOM 0 HB3 LEU A 9 -2.434 9.301 -17.996 1.00 33.40 H new ATOM 0 HG LEU A 9 -3.036 10.254 -15.483 1.00 32.40 H new ATOM 0 HD11 LEU A 9 -4.611 12.117 -15.821 1.00 52.15 H new ATOM 0 HD12 LEU A 9 -2.944 12.576 -16.242 1.00 52.15 H new ATOM 0 HD13 LEU A 9 -4.120 12.216 -17.529 1.00 52.15 H new ATOM 0 HD21 LEU A 9 -5.375 9.788 -16.108 1.00 11.33 H new ATOM 0 HD22 LEU A 9 -4.912 9.796 -17.826 1.00 11.33 H new ATOM 0 HD23 LEU A 9 -4.264 8.548 -16.736 1.00 11.33 H new ATOM 118 N GLY A 10 0.165 11.484 -18.612 1.00 33.44 N ATOM 119 CA GLY A 10 1.124 11.772 -19.662 1.00 14.30 C ATOM 120 C GLY A 10 2.371 12.454 -19.137 1.00 2.54 C ATOM 121 O GLY A 10 2.826 13.451 -19.699 1.00 61.44 O ATOM 0 H GLY A 10 -0.528 12.215 -18.452 1.00 33.44 H new ATOM 0 HA2 GLY A 10 1.404 10.843 -20.159 1.00 14.30 H new ATOM 0 HA3 GLY A 10 0.655 12.407 -20.414 1.00 14.30 H new ATOM 125 N TYR A 11 2.925 11.919 -18.055 1.00 11.15 N ATOM 126 CA TYR A 11 4.125 12.485 -17.451 1.00 2.25 C ATOM 127 C TYR A 11 5.091 11.384 -17.024 1.00 4.44 C ATOM 128 O TYR A 11 4.684 10.255 -16.754 1.00 33.54 O ATOM 129 CB TYR A 11 3.755 13.350 -16.244 1.00 42.24 C ATOM 130 CG TYR A 11 3.085 14.653 -16.617 1.00 12.42 C ATOM 131 CD1 TYR A 11 1.776 14.676 -17.082 1.00 40.24 C ATOM 132 CD2 TYR A 11 3.760 15.862 -16.502 1.00 4.20 C ATOM 133 CE1 TYR A 11 1.160 15.864 -17.424 1.00 42.44 C ATOM 134 CE2 TYR A 11 3.152 17.055 -16.840 1.00 51.53 C ATOM 135 CZ TYR A 11 1.852 17.051 -17.302 1.00 0.35 C ATOM 136 OH TYR A 11 1.242 18.237 -17.640 1.00 15.22 O ATOM 0 H TYR A 11 2.562 11.094 -17.578 1.00 11.15 H new ATOM 0 HA TYR A 11 4.618 13.107 -18.198 1.00 2.25 H new ATOM 0 HB2 TYR A 11 3.091 12.783 -15.591 1.00 42.24 H new ATOM 0 HB3 TYR A 11 4.657 13.566 -15.672 1.00 42.24 H new ATOM 0 HD1 TYR A 11 1.231 13.749 -17.178 1.00 40.24 H new ATOM 0 HD2 TYR A 11 4.778 15.869 -16.142 1.00 4.20 H new ATOM 0 HE1 TYR A 11 0.142 15.864 -17.785 1.00 42.44 H new ATOM 0 HE2 TYR A 11 3.691 17.986 -16.743 1.00 51.53 H new ATOM 0 HH TYR A 11 1.866 18.979 -17.495 1.00 15.22 H new ATOM 146 N PHE A 12 6.375 11.723 -16.965 1.00 1.25 N ATOM 147 CA PHE A 12 7.401 10.765 -16.571 1.00 23.21 C ATOM 148 C PHE A 12 8.499 11.446 -15.758 1.00 54.02 C ATOM 149 O PHE A 12 8.754 12.643 -15.893 1.00 33.11 O ATOM 150 CB PHE A 12 8.007 10.097 -17.807 1.00 52.24 C ATOM 151 CG PHE A 12 8.852 11.023 -18.635 1.00 72.32 C ATOM 152 CD1 PHE A 12 8.264 11.980 -19.446 1.00 12.44 C ATOM 153 CD2 PHE A 12 10.234 10.935 -18.603 1.00 62.32 C ATOM 154 CE1 PHE A 12 9.039 12.834 -20.208 1.00 55.04 C ATOM 155 CE2 PHE A 12 11.014 11.786 -19.363 1.00 60.34 C ATOM 156 CZ PHE A 12 10.415 12.736 -20.168 1.00 25.41 C ATOM 0 H PHE A 12 6.729 12.654 -17.185 1.00 1.25 H new ATOM 0 HA PHE A 12 6.931 10.004 -15.948 1.00 23.21 H new ATOM 0 HB2 PHE A 12 8.614 9.249 -17.491 1.00 52.24 H new ATOM 0 HB3 PHE A 12 7.203 9.700 -18.427 1.00 52.24 H new ATOM 0 HD1 PHE A 12 7.188 12.060 -19.483 1.00 12.44 H new ATOM 0 HD2 PHE A 12 10.707 10.193 -17.977 1.00 62.32 H new ATOM 0 HE1 PHE A 12 8.568 13.577 -20.834 1.00 55.04 H new ATOM 0 HE2 PHE A 12 12.091 11.709 -19.328 1.00 60.34 H new ATOM 0 HZ PHE A 12 11.022 13.400 -20.765 1.00 25.41 H new ATOM 166 N PRO A 13 9.164 10.666 -14.893 1.00 12.31 N ATOM 167 CA PRO A 13 10.244 11.172 -14.041 1.00 22.10 C ATOM 168 C PRO A 13 11.496 11.522 -14.839 1.00 13.44 C ATOM 169 O PRO A 13 11.578 11.248 -16.036 1.00 62.22 O ATOM 170 CB PRO A 13 10.524 10.004 -13.093 1.00 24.54 C ATOM 171 CG PRO A 13 10.081 8.794 -13.841 1.00 21.24 C ATOM 172 CD PRO A 13 8.913 9.231 -14.680 1.00 53.01 C ATOM 0 HA PRO A 13 9.964 12.094 -13.532 1.00 22.10 H new ATOM 0 HB2 PRO A 13 11.582 9.946 -12.838 1.00 24.54 H new ATOM 0 HB3 PRO A 13 9.976 10.114 -12.157 1.00 24.54 H new ATOM 0 HG2 PRO A 13 10.886 8.404 -14.465 1.00 21.24 H new ATOM 0 HG3 PRO A 13 9.793 7.996 -13.157 1.00 21.24 H new ATOM 0 HD2 PRO A 13 8.870 8.686 -15.623 1.00 53.01 H new ATOM 0 HD3 PRO A 13 7.965 9.060 -14.169 1.00 53.01 H new ATOM 180 N CYS A 14 12.469 12.130 -14.168 1.00 35.14 N ATOM 181 CA CYS A 14 13.717 12.518 -14.813 1.00 54.23 C ATOM 182 C CYS A 14 14.874 11.652 -14.325 1.00 61.33 C ATOM 183 O CYS A 14 15.345 10.767 -15.039 1.00 2.31 O ATOM 184 CB CYS A 14 14.019 13.993 -14.541 1.00 11.04 C ATOM 185 SG CYS A 14 13.046 15.151 -15.556 1.00 11.45 S ATOM 0 H CYS A 14 12.416 12.365 -13.177 1.00 35.14 H new ATOM 0 HA CYS A 14 13.603 12.369 -15.887 1.00 54.23 H new ATOM 0 HB2 CYS A 14 13.831 14.203 -13.488 1.00 11.04 H new ATOM 0 HB3 CYS A 14 15.079 14.174 -14.718 1.00 11.04 H new ATOM 190 N GLY A 15 15.328 11.913 -13.103 1.00 15.01 N ATOM 191 CA GLY A 15 16.425 11.149 -12.540 1.00 5.10 C ATOM 192 C GLY A 15 16.410 11.142 -11.024 1.00 75.33 C ATOM 193 O GLY A 15 15.453 10.671 -10.409 1.00 44.35 O ATOM 0 H GLY A 15 14.955 12.640 -12.493 1.00 15.01 H new ATOM 0 HA2 GLY A 15 16.374 10.123 -12.905 1.00 5.10 H new ATOM 0 HA3 GLY A 15 17.370 11.565 -12.889 1.00 5.10 H new ATOM 197 N ASN A 16 17.472 11.663 -10.420 1.00 44.12 N ATOM 198 CA ASN A 16 17.578 11.713 -8.966 1.00 73.55 C ATOM 199 C ASN A 16 16.335 12.350 -8.352 1.00 71.24 C ATOM 200 O ASN A 16 15.590 11.700 -7.618 1.00 62.31 O ATOM 201 CB ASN A 16 18.825 12.496 -8.551 1.00 15.00 C ATOM 202 CG ASN A 16 20.039 12.133 -9.383 1.00 41.55 C ATOM 203 OD1 ASN A 16 20.717 11.142 -9.113 1.00 44.32 O ATOM 204 ND2 ASN A 16 20.319 12.938 -10.402 1.00 62.24 N ATOM 0 H ASN A 16 18.272 12.057 -10.915 1.00 44.12 H new ATOM 0 HA ASN A 16 17.661 10.691 -8.597 1.00 73.55 H new ATOM 0 HB2 ASN A 16 18.629 13.564 -8.647 1.00 15.00 H new ATOM 0 HB3 ASN A 16 19.038 12.304 -7.499 1.00 15.00 H new ATOM 0 HD21 ASN A 16 21.124 12.745 -10.998 1.00 62.24 H new ATOM 0 HD22 ASN A 16 19.729 13.749 -10.589 1.00 62.24 H new ATOM 211 N ILE A 17 16.117 13.624 -8.659 1.00 5.33 N ATOM 212 CA ILE A 17 14.964 14.348 -8.139 1.00 5.55 C ATOM 213 C ILE A 17 13.660 13.671 -8.545 1.00 64.13 C ATOM 214 O ILE A 17 12.623 13.864 -7.911 1.00 34.20 O ATOM 215 CB ILE A 17 14.947 15.808 -8.631 1.00 61.31 C ATOM 216 CG1 ILE A 17 16.232 16.525 -8.213 1.00 43.24 C ATOM 217 CG2 ILE A 17 13.727 16.536 -8.087 1.00 71.33 C ATOM 218 CD1 ILE A 17 17.278 16.577 -9.306 1.00 32.35 C ATOM 0 H ILE A 17 16.724 14.176 -9.265 1.00 5.33 H new ATOM 0 HA ILE A 17 15.051 14.340 -7.052 1.00 5.55 H new ATOM 0 HB ILE A 17 14.891 15.808 -9.720 1.00 61.31 H new ATOM 0 HG12 ILE A 17 15.988 17.542 -7.906 1.00 43.24 H new ATOM 0 HG13 ILE A 17 16.653 16.022 -7.342 1.00 43.24 H new ATOM 0 HG21 ILE A 17 13.729 17.566 -8.443 1.00 71.33 H new ATOM 0 HG22 ILE A 17 12.822 16.035 -8.430 1.00 71.33 H new ATOM 0 HG23 ILE A 17 13.755 16.529 -6.997 1.00 71.33 H new ATOM 0 HD11 ILE A 17 18.162 17.099 -8.939 1.00 32.35 H new ATOM 0 HD12 ILE A 17 17.551 15.563 -9.597 1.00 32.35 H new ATOM 0 HD13 ILE A 17 16.876 17.106 -10.170 1.00 32.35 H new ATOM 230 N THR A 18 13.720 12.874 -9.608 1.00 23.44 N ATOM 231 CA THR A 18 12.545 12.166 -10.099 1.00 51.04 C ATOM 232 C THR A 18 11.452 13.142 -10.521 1.00 64.35 C ATOM 233 O THR A 18 10.276 12.784 -10.585 1.00 62.54 O ATOM 234 CB THR A 18 11.979 11.209 -9.034 1.00 33.24 C ATOM 235 OG1 THR A 18 12.970 10.948 -8.033 1.00 55.41 O ATOM 236 CG2 THR A 18 11.532 9.899 -9.665 1.00 41.03 C ATOM 0 H THR A 18 14.570 12.703 -10.145 1.00 23.44 H new ATOM 0 HA THR A 18 12.865 11.586 -10.964 1.00 51.04 H new ATOM 0 HB THR A 18 11.114 11.686 -8.573 1.00 33.24 H new ATOM 0 HG1 THR A 18 12.602 10.340 -7.359 1.00 55.41 H new ATOM 0 HG21 THR A 18 11.136 9.240 -8.893 1.00 41.03 H new ATOM 0 HG22 THR A 18 10.757 10.098 -10.405 1.00 41.03 H new ATOM 0 HG23 THR A 18 12.382 9.420 -10.150 1.00 41.03 H new ATOM 244 N LYS A 19 11.848 14.377 -10.810 1.00 0.02 N ATOM 245 CA LYS A 19 10.903 15.405 -11.228 1.00 40.44 C ATOM 246 C LYS A 19 10.052 14.919 -12.397 1.00 13.02 C ATOM 247 O LYS A 19 10.574 14.567 -13.455 1.00 3.02 O ATOM 248 CB LYS A 19 11.649 16.682 -11.624 1.00 12.03 C ATOM 249 CG LYS A 19 10.736 17.875 -11.849 1.00 31.21 C ATOM 250 CD LYS A 19 11.411 18.942 -12.693 1.00 43.41 C ATOM 251 CE LYS A 19 10.825 20.320 -12.423 1.00 65.11 C ATOM 252 NZ LYS A 19 9.715 20.644 -13.361 1.00 42.01 N1+ ATOM 0 H LYS A 19 12.818 14.690 -10.762 1.00 0.02 H new ATOM 0 HA LYS A 19 10.245 15.621 -10.387 1.00 40.44 H new ATOM 0 HB2 LYS A 19 12.369 16.929 -10.844 1.00 12.03 H new ATOM 0 HB3 LYS A 19 12.217 16.493 -12.535 1.00 12.03 H new ATOM 0 HG2 LYS A 19 9.821 17.546 -12.341 1.00 31.21 H new ATOM 0 HG3 LYS A 19 10.447 18.299 -10.888 1.00 31.21 H new ATOM 0 HD2 LYS A 19 12.480 18.952 -12.481 1.00 43.41 H new ATOM 0 HD3 LYS A 19 11.297 18.698 -13.749 1.00 43.41 H new ATOM 0 HE2 LYS A 19 10.458 20.364 -11.397 1.00 65.11 H new ATOM 0 HE3 LYS A 19 11.609 21.072 -12.514 1.00 65.11 H new ATOM 0 HZ1 LYS A 19 9.343 21.591 -13.144 1.00 42.01 H new ATOM 0 HZ2 LYS A 19 10.070 20.627 -14.338 1.00 42.01 H new ATOM 0 HZ3 LYS A 19 8.956 19.941 -13.256 1.00 42.01 H new ATOM 266 N CYS A 20 8.738 14.903 -12.199 1.00 53.03 N ATOM 267 CA CYS A 20 7.813 14.461 -13.236 1.00 43.04 C ATOM 268 C CYS A 20 7.616 15.548 -14.289 1.00 4.32 C ATOM 269 O CYS A 20 7.357 16.706 -13.959 1.00 32.12 O ATOM 270 CB CYS A 20 6.465 14.083 -12.620 1.00 23.43 C ATOM 271 SG CYS A 20 6.594 13.018 -11.147 1.00 11.10 S ATOM 0 H CYS A 20 8.290 15.191 -11.329 1.00 53.03 H new ATOM 0 HA CYS A 20 8.242 13.584 -13.720 1.00 43.04 H new ATOM 0 HB2 CYS A 20 5.932 14.995 -12.351 1.00 23.43 H new ATOM 0 HB3 CYS A 20 5.864 13.573 -13.373 1.00 23.43 H new ATOM 276 N ILE A 21 7.741 15.167 -15.556 1.00 3.34 N ATOM 277 CA ILE A 21 7.576 16.109 -16.656 1.00 33.21 C ATOM 278 C ILE A 21 6.670 15.534 -17.740 1.00 11.04 C ATOM 279 O ILE A 21 6.494 14.321 -17.858 1.00 3.20 O ATOM 280 CB ILE A 21 8.931 16.486 -17.282 1.00 40.54 C ATOM 281 CG1 ILE A 21 9.799 15.240 -17.462 1.00 64.25 C ATOM 282 CG2 ILE A 21 9.645 17.516 -16.419 1.00 60.12 C ATOM 283 CD1 ILE A 21 10.884 15.404 -18.504 1.00 52.13 C ATOM 0 H ILE A 21 7.956 14.213 -15.846 1.00 3.34 H new ATOM 0 HA ILE A 21 7.116 17.005 -16.239 1.00 33.21 H new ATOM 0 HB ILE A 21 8.751 16.925 -18.263 1.00 40.54 H new ATOM 0 HG12 ILE A 21 10.259 14.987 -16.507 1.00 64.25 H new ATOM 0 HG13 ILE A 21 9.162 14.401 -17.741 1.00 64.25 H new ATOM 0 HG21 ILE A 21 10.601 17.772 -16.875 1.00 60.12 H new ATOM 0 HG22 ILE A 21 9.030 18.412 -16.338 1.00 60.12 H new ATOM 0 HG23 ILE A 21 9.816 17.102 -15.425 1.00 60.12 H new ATOM 0 HD11 ILE A 21 11.460 14.482 -18.578 1.00 52.13 H new ATOM 0 HD12 ILE A 21 10.430 15.627 -19.470 1.00 52.13 H new ATOM 0 HD13 ILE A 21 11.544 16.222 -18.216 1.00 52.13 H new ATOM 295 N PRO A 22 6.081 16.424 -18.552 1.00 41.21 N ATOM 296 CA PRO A 22 5.185 16.029 -19.643 1.00 21.32 C ATOM 297 C PRO A 22 5.927 15.335 -20.780 1.00 21.32 C ATOM 298 O PRO A 22 7.010 15.763 -21.178 1.00 53.15 O ATOM 299 CB PRO A 22 4.599 17.360 -20.121 1.00 20.34 C ATOM 300 CG PRO A 22 5.617 18.379 -19.743 1.00 2.44 C ATOM 301 CD PRO A 22 6.245 17.885 -18.469 1.00 2.22 C ATOM 0 HA PRO A 22 4.434 15.311 -19.314 1.00 21.32 H new ATOM 0 HB2 PRO A 22 4.427 17.353 -21.197 1.00 20.34 H new ATOM 0 HB3 PRO A 22 3.639 17.564 -19.646 1.00 20.34 H new ATOM 0 HG2 PRO A 22 6.365 18.493 -20.528 1.00 2.44 H new ATOM 0 HG3 PRO A 22 5.156 19.356 -19.597 1.00 2.44 H new ATOM 0 HD2 PRO A 22 7.295 18.168 -18.403 1.00 2.22 H new ATOM 0 HD3 PRO A 22 5.748 18.296 -17.590 1.00 2.22 H new ATOM 309 N GLN A 23 5.337 14.262 -21.297 1.00 63.14 N ATOM 310 CA GLN A 23 5.944 13.509 -22.389 1.00 0.12 C ATOM 311 C GLN A 23 6.369 14.438 -23.521 1.00 13.50 C ATOM 312 O GLN A 23 7.288 14.130 -24.280 1.00 34.40 O ATOM 313 CB GLN A 23 4.967 12.457 -22.916 1.00 14.20 C ATOM 314 CG GLN A 23 5.346 11.033 -22.543 1.00 52.11 C ATOM 315 CD GLN A 23 4.525 10.494 -21.388 1.00 40.02 C ATOM 316 OE1 GLN A 23 3.294 10.497 -21.432 1.00 24.34 O ATOM 317 NE2 GLN A 23 5.203 10.027 -20.346 1.00 44.25 N ATOM 0 H GLN A 23 4.441 13.895 -20.978 1.00 63.14 H new ATOM 0 HA GLN A 23 6.832 13.009 -22.002 1.00 0.12 H new ATOM 0 HB2 GLN A 23 3.971 12.672 -22.529 1.00 14.20 H new ATOM 0 HB3 GLN A 23 4.911 12.537 -24.002 1.00 14.20 H new ATOM 0 HG2 GLN A 23 5.214 10.387 -23.411 1.00 52.11 H new ATOM 0 HG3 GLN A 23 6.403 11.000 -22.279 1.00 52.11 H new ATOM 0 HE21 GLN A 23 6.223 10.044 -20.352 1.00 44.25 H new ATOM 0 HE22 GLN A 23 4.704 9.651 -19.540 1.00 44.25 H new ATOM 326 N PHE A 24 5.694 15.578 -23.629 1.00 54.02 N ATOM 327 CA PHE A 24 6.000 16.552 -24.670 1.00 2.40 C ATOM 328 C PHE A 24 7.485 16.903 -24.666 1.00 42.32 C ATOM 329 O PHE A 24 8.047 17.282 -25.694 1.00 13.30 O ATOM 330 CB PHE A 24 5.165 17.819 -24.474 1.00 53.23 C ATOM 331 CG PHE A 24 4.040 17.954 -25.461 1.00 4.20 C ATOM 332 CD1 PHE A 24 4.303 18.123 -26.811 1.00 15.50 C ATOM 333 CD2 PHE A 24 2.721 17.911 -25.039 1.00 5.33 C ATOM 334 CE1 PHE A 24 3.270 18.249 -27.721 1.00 33.22 C ATOM 335 CE2 PHE A 24 1.684 18.036 -25.944 1.00 24.40 C ATOM 336 CZ PHE A 24 1.959 18.203 -27.287 1.00 1.50 C ATOM 0 H PHE A 24 4.932 15.850 -23.008 1.00 54.02 H new ATOM 0 HA PHE A 24 5.752 16.107 -25.634 1.00 2.40 H new ATOM 0 HB2 PHE A 24 4.754 17.821 -23.464 1.00 53.23 H new ATOM 0 HB3 PHE A 24 5.816 18.690 -24.555 1.00 53.23 H new ATOM 0 HD1 PHE A 24 5.326 18.157 -27.156 1.00 15.50 H new ATOM 0 HD2 PHE A 24 2.501 17.778 -23.990 1.00 5.33 H new ATOM 0 HE1 PHE A 24 3.488 18.383 -28.770 1.00 33.22 H new ATOM 0 HE2 PHE A 24 0.660 18.003 -25.602 1.00 24.40 H new ATOM 0 HZ PHE A 24 1.151 18.297 -27.997 1.00 1.50 H new ATOM 346 N TRP A 25 8.114 16.775 -23.504 1.00 31.44 N ATOM 347 CA TRP A 25 9.534 17.079 -23.365 1.00 33.40 C ATOM 348 C TRP A 25 10.351 15.801 -23.206 1.00 51.34 C ATOM 349 O TRP A 25 11.300 15.754 -22.424 1.00 0.04 O ATOM 350 CB TRP A 25 9.765 17.999 -22.165 1.00 74.22 C ATOM 351 CG TRP A 25 8.790 19.135 -22.092 1.00 43.42 C ATOM 352 CD1 TRP A 25 8.054 19.651 -23.120 1.00 42.24 C ATOM 353 CD2 TRP A 25 8.448 19.897 -20.929 1.00 42.44 C ATOM 354 NE1 TRP A 25 7.275 20.688 -22.667 1.00 1.22 N ATOM 355 CE2 TRP A 25 7.498 20.858 -21.326 1.00 13.50 C ATOM 356 CE3 TRP A 25 8.850 19.860 -19.592 1.00 4.23 C ATOM 357 CZ2 TRP A 25 6.947 21.773 -20.432 1.00 74.23 C ATOM 358 CZ3 TRP A 25 8.303 20.769 -18.706 1.00 33.40 C ATOM 359 CH2 TRP A 25 7.359 21.714 -19.129 1.00 33.23 C ATOM 0 H TRP A 25 7.664 16.463 -22.644 1.00 31.44 H new ATOM 0 HA TRP A 25 9.862 17.587 -24.272 1.00 33.40 H new ATOM 0 HB2 TRP A 25 9.698 17.413 -21.249 1.00 74.22 H new ATOM 0 HB3 TRP A 25 10.777 18.401 -22.214 1.00 74.22 H new ATOM 0 HD1 TRP A 25 8.080 19.296 -24.140 1.00 42.24 H new ATOM 0 HE1 TRP A 25 6.635 21.241 -23.236 1.00 1.22 H new ATOM 0 HE3 TRP A 25 9.576 19.134 -19.256 1.00 4.23 H new ATOM 0 HZ2 TRP A 25 6.220 22.503 -20.756 1.00 74.23 H new ATOM 0 HZ3 TRP A 25 8.608 20.751 -17.670 1.00 33.40 H new ATOM 0 HH2 TRP A 25 6.949 22.410 -18.412 1.00 33.23 H new ATOM 370 N ARG A 26 9.977 14.768 -23.954 1.00 31.14 N ATOM 371 CA ARG A 26 10.675 13.490 -23.894 1.00 65.44 C ATOM 372 C ARG A 26 11.403 13.206 -25.205 1.00 51.34 C ATOM 373 O ARG A 26 10.826 13.327 -26.287 1.00 20.34 O ATOM 374 CB ARG A 26 9.690 12.359 -23.591 1.00 2.41 C ATOM 375 CG ARG A 26 10.361 11.066 -23.160 1.00 25.43 C ATOM 376 CD ARG A 26 9.469 10.257 -22.231 1.00 53.33 C ATOM 377 NE ARG A 26 9.584 8.822 -22.474 1.00 34.20 N ATOM 378 CZ ARG A 26 10.649 8.103 -22.139 1.00 20.23 C ATOM 379 NH1 ARG A 26 11.685 8.682 -21.549 1.00 45.53 N1+ ATOM 380 NH2 ARG A 26 10.679 6.801 -22.393 1.00 32.34 N ATOM 0 H ARG A 26 9.195 14.791 -24.608 1.00 31.14 H new ATOM 0 HA ARG A 26 11.412 13.545 -23.093 1.00 65.44 H new ATOM 0 HB2 ARG A 26 9.008 12.684 -22.805 1.00 2.41 H new ATOM 0 HB3 ARG A 26 9.086 12.167 -24.478 1.00 2.41 H new ATOM 0 HG2 ARG A 26 10.606 10.471 -24.040 1.00 25.43 H new ATOM 0 HG3 ARG A 26 11.301 11.293 -22.657 1.00 25.43 H new ATOM 0 HD2 ARG A 26 9.734 10.472 -21.196 1.00 53.33 H new ATOM 0 HD3 ARG A 26 8.432 10.565 -22.365 1.00 53.33 H new ATOM 0 HE ARG A 26 8.803 8.346 -22.926 1.00 34.20 H new ATOM 0 HH11 ARG A 26 11.666 9.682 -21.351 1.00 45.53 H new ATOM 0 HH12 ARG A 26 12.502 8.127 -21.293 1.00 45.53 H new ATOM 0 HH21 ARG A 26 9.883 6.351 -22.846 1.00 32.34 H new ATOM 0 HH22 ARG A 26 11.498 6.250 -22.135 1.00 32.34 H new ATOM 394 N CYS A 27 12.673 12.830 -25.102 1.00 21.11 N ATOM 395 CA CYS A 27 13.481 12.530 -26.278 1.00 13.30 C ATOM 396 C CYS A 27 13.367 13.645 -27.314 1.00 74.55 C ATOM 397 O CYS A 27 13.088 13.390 -28.486 1.00 42.14 O ATOM 398 CB CYS A 27 13.047 11.199 -26.895 1.00 21.14 C ATOM 399 SG CYS A 27 14.233 10.515 -28.097 1.00 14.11 S ATOM 0 H CYS A 27 13.166 12.726 -24.215 1.00 21.11 H new ATOM 0 HA CYS A 27 14.522 12.454 -25.964 1.00 13.30 H new ATOM 0 HB2 CYS A 27 12.896 10.473 -26.096 1.00 21.14 H new ATOM 0 HB3 CYS A 27 12.085 11.336 -27.388 1.00 21.14 H new ATOM 0 HG CYS A 27 13.779 9.389 -28.562 1.00 14.11 H new ATOM 404 N ASP A 28 13.584 14.879 -26.874 1.00 72.21 N ATOM 405 CA ASP A 28 13.507 16.032 -27.763 1.00 11.30 C ATOM 406 C ASP A 28 14.873 16.693 -27.915 1.00 65.14 C ATOM 407 O ASP A 28 15.357 16.893 -29.029 1.00 13.31 O ATOM 408 CB ASP A 28 12.493 17.046 -27.231 1.00 0.31 C ATOM 409 CG ASP A 28 11.740 16.532 -26.020 1.00 22.51 C ATOM 410 OD1 ASP A 28 12.370 16.372 -24.953 1.00 12.30 O ATOM 411 OD2 ASP A 28 10.521 16.288 -26.139 1.00 2.52 O1- ATOM 0 H ASP A 28 13.815 15.107 -25.907 1.00 72.21 H new ATOM 0 HA ASP A 28 13.181 15.683 -28.743 1.00 11.30 H new ATOM 0 HB2 ASP A 28 13.010 17.969 -26.969 1.00 0.31 H new ATOM 0 HB3 ASP A 28 11.782 17.292 -28.020 1.00 0.31 H new ATOM 416 N GLY A 29 15.492 17.030 -26.787 1.00 55.34 N ATOM 417 CA GLY A 29 16.796 17.666 -26.818 1.00 33.14 C ATOM 418 C GLY A 29 16.858 18.904 -25.946 1.00 15.34 C ATOM 419 O GLY A 29 17.430 19.920 -26.340 1.00 20.12 O ATOM 0 H GLY A 29 15.113 16.874 -25.853 1.00 55.34 H new ATOM 0 HA2 GLY A 29 17.552 16.954 -26.487 1.00 33.14 H new ATOM 0 HA3 GLY A 29 17.041 17.936 -27.845 1.00 33.14 H new ATOM 423 N GLN A 30 16.265 18.821 -24.759 1.00 23.43 N ATOM 424 CA GLN A 30 16.254 19.945 -23.830 1.00 71.23 C ATOM 425 C GLN A 30 16.631 19.493 -22.423 1.00 71.23 C ATOM 426 O GLN A 30 16.330 18.369 -22.019 1.00 40.44 O ATOM 427 CB GLN A 30 14.874 20.606 -23.814 1.00 25.11 C ATOM 428 CG GLN A 30 14.770 21.817 -24.727 1.00 15.04 C ATOM 429 CD GLN A 30 15.398 23.058 -24.124 1.00 40.13 C ATOM 430 OE1 GLN A 30 15.509 23.182 -22.904 1.00 40.12 O ATOM 431 NE2 GLN A 30 15.814 23.986 -24.979 1.00 32.33 N ATOM 0 H GLN A 30 15.786 17.987 -24.418 1.00 23.43 H new ATOM 0 HA GLN A 30 16.993 20.671 -24.168 1.00 71.23 H new ATOM 0 HB2 GLN A 30 14.125 19.872 -24.111 1.00 25.11 H new ATOM 0 HB3 GLN A 30 14.637 20.909 -22.794 1.00 25.11 H new ATOM 0 HG2 GLN A 30 15.255 21.594 -25.677 1.00 15.04 H new ATOM 0 HG3 GLN A 30 13.720 22.015 -24.944 1.00 15.04 H new ATOM 0 HE21 GLN A 30 15.702 23.842 -25.983 1.00 32.33 H new ATOM 0 HE22 GLN A 30 16.245 24.843 -24.632 1.00 32.33 H new ATOM 440 N VAL A 31 17.292 20.375 -21.681 1.00 0.12 N ATOM 441 CA VAL A 31 17.710 20.067 -20.318 1.00 51.23 C ATOM 442 C VAL A 31 16.601 20.380 -19.320 1.00 4.24 C ATOM 443 O VAL A 31 16.831 20.411 -18.110 1.00 65.35 O ATOM 444 CB VAL A 31 18.975 20.854 -19.928 1.00 0.22 C ATOM 445 CG1 VAL A 31 19.599 20.272 -18.669 1.00 32.14 C ATOM 446 CG2 VAL A 31 19.974 20.859 -21.075 1.00 23.23 C ATOM 0 H VAL A 31 17.550 21.309 -22.000 1.00 0.12 H new ATOM 0 HA VAL A 31 17.932 19.000 -20.287 1.00 51.23 H new ATOM 0 HB VAL A 31 18.690 21.885 -19.720 1.00 0.22 H new ATOM 0 HG11 VAL A 31 20.492 20.841 -18.409 1.00 32.14 H new ATOM 0 HG12 VAL A 31 18.883 20.326 -17.849 1.00 32.14 H new ATOM 0 HG13 VAL A 31 19.871 19.231 -18.845 1.00 32.14 H new ATOM 0 HG21 VAL A 31 20.862 21.420 -20.782 1.00 23.23 H new ATOM 0 HG22 VAL A 31 20.255 19.834 -21.317 1.00 23.23 H new ATOM 0 HG23 VAL A 31 19.522 21.327 -21.949 1.00 23.23 H new ATOM 456 N ASP A 32 15.398 20.612 -19.833 1.00 23.10 N ATOM 457 CA ASP A 32 14.252 20.921 -18.986 1.00 2.20 C ATOM 458 C ASP A 32 14.279 20.087 -17.709 1.00 71.33 C ATOM 459 O ASP A 32 13.973 20.582 -16.624 1.00 52.24 O ATOM 460 CB ASP A 32 12.948 20.673 -19.745 1.00 60.34 C ATOM 461 CG ASP A 32 12.953 21.301 -21.125 1.00 73.22 C ATOM 462 OD1 ASP A 32 13.387 22.466 -21.246 1.00 32.23 O ATOM 463 OD2 ASP A 32 12.523 20.627 -22.085 1.00 2.13 O1- ATOM 0 H ASP A 32 15.191 20.592 -20.832 1.00 23.10 H new ATOM 0 HA ASP A 32 14.308 21.974 -18.711 1.00 2.20 H new ATOM 0 HB2 ASP A 32 12.784 19.599 -19.838 1.00 60.34 H new ATOM 0 HB3 ASP A 32 12.114 21.074 -19.169 1.00 60.34 H new ATOM 468 N CYS A 33 14.646 18.817 -17.846 1.00 71.12 N ATOM 469 CA CYS A 33 14.711 17.912 -16.705 1.00 4.00 C ATOM 470 C CYS A 33 15.538 18.520 -15.575 1.00 51.05 C ATOM 471 O CYS A 33 16.188 19.551 -15.753 1.00 35.41 O ATOM 472 CB CYS A 33 15.312 16.570 -17.126 1.00 23.51 C ATOM 473 SG CYS A 33 14.081 15.251 -17.380 1.00 63.13 S ATOM 0 H CYS A 33 14.903 18.391 -18.737 1.00 71.12 H new ATOM 0 HA CYS A 33 13.696 17.750 -16.343 1.00 4.00 H new ATOM 0 HB2 CYS A 33 15.875 16.710 -18.049 1.00 23.51 H new ATOM 0 HB3 CYS A 33 16.023 16.247 -16.365 1.00 23.51 H new ATOM 478 N ASP A 34 15.508 17.874 -14.415 1.00 2.42 N ATOM 479 CA ASP A 34 16.255 18.350 -13.256 1.00 63.12 C ATOM 480 C ASP A 34 17.683 17.813 -13.273 1.00 3.42 C ATOM 481 O ASP A 34 18.602 18.450 -12.759 1.00 51.43 O ATOM 482 CB ASP A 34 15.555 17.930 -11.963 1.00 75.22 C ATOM 483 CG ASP A 34 15.775 18.921 -10.837 1.00 73.41 C ATOM 484 OD1 ASP A 34 16.776 19.665 -10.889 1.00 71.15 O1- ATOM 485 OD2 ASP A 34 14.946 18.951 -9.903 1.00 2.32 O ATOM 0 H ASP A 34 14.975 17.020 -14.252 1.00 2.42 H new ATOM 0 HA ASP A 34 16.294 19.438 -13.302 1.00 63.12 H new ATOM 0 HB2 ASP A 34 14.486 17.827 -12.149 1.00 75.22 H new ATOM 0 HB3 ASP A 34 15.921 16.950 -11.657 1.00 75.22 H new ATOM 490 N ASN A 35 17.861 16.637 -13.866 1.00 3.33 N ATOM 491 CA ASN A 35 19.177 16.014 -13.948 1.00 2.04 C ATOM 492 C ASN A 35 19.569 15.760 -15.400 1.00 4.00 C ATOM 493 O ASN A 35 20.451 14.950 -15.684 1.00 35.45 O ATOM 494 CB ASN A 35 19.191 14.698 -13.166 1.00 41.54 C ATOM 495 CG ASN A 35 17.822 14.050 -13.102 1.00 71.35 C ATOM 496 OD1 ASN A 35 17.333 13.507 -14.094 1.00 0.05 O ATOM 497 ND2 ASN A 35 17.196 14.103 -11.932 1.00 40.35 N ATOM 0 H ASN A 35 17.111 16.096 -14.297 1.00 3.33 H new ATOM 0 HA ASN A 35 19.903 16.698 -13.509 1.00 2.04 H new ATOM 0 HB2 ASN A 35 19.895 14.009 -13.632 1.00 41.54 H new ATOM 0 HB3 ASN A 35 19.550 14.884 -12.154 1.00 41.54 H new ATOM 0 HD21 ASN A 35 16.272 13.683 -11.828 1.00 40.35 H new ATOM 0 HD22 ASN A 35 17.639 14.563 -11.137 1.00 40.35 H new ATOM 504 N GLY A 36 18.908 16.460 -16.317 1.00 61.11 N ATOM 505 CA GLY A 36 19.202 16.297 -17.729 1.00 34.31 C ATOM 506 C GLY A 36 19.143 14.847 -18.169 1.00 44.44 C ATOM 507 O GLY A 36 19.834 14.448 -19.107 1.00 11.40 O ATOM 0 H GLY A 36 18.174 17.137 -16.107 1.00 61.11 H new ATOM 0 HA2 GLY A 36 18.492 16.881 -18.315 1.00 34.31 H new ATOM 0 HA3 GLY A 36 20.194 16.697 -17.939 1.00 34.31 H new ATOM 511 N SER A 37 18.318 14.057 -17.491 1.00 22.15 N ATOM 512 CA SER A 37 18.177 12.642 -17.814 1.00 14.04 C ATOM 513 C SER A 37 17.444 12.458 -19.139 1.00 51.11 C ATOM 514 O SER A 37 17.628 11.455 -19.829 1.00 45.42 O ATOM 515 CB SER A 37 17.425 11.915 -16.697 1.00 73.11 C ATOM 516 OG SER A 37 18.315 11.470 -15.688 1.00 51.51 O ATOM 0 H SER A 37 17.737 14.372 -16.714 1.00 22.15 H new ATOM 0 HA SER A 37 19.175 12.215 -17.908 1.00 14.04 H new ATOM 0 HB2 SER A 37 16.681 12.582 -16.262 1.00 73.11 H new ATOM 0 HB3 SER A 37 16.886 11.063 -17.112 1.00 73.11 H new ATOM 0 HG SER A 37 18.208 12.026 -14.888 1.00 51.51 H new ATOM 522 N ASP A 38 16.612 13.433 -19.488 1.00 1.30 N ATOM 523 CA ASP A 38 15.851 13.381 -20.731 1.00 44.11 C ATOM 524 C ASP A 38 16.780 13.447 -21.940 1.00 31.53 C ATOM 525 O ASP A 38 16.412 13.035 -23.039 1.00 51.34 O ATOM 526 CB ASP A 38 14.842 14.529 -20.785 1.00 3.21 C ATOM 527 CG ASP A 38 15.445 15.851 -20.350 1.00 31.43 C ATOM 528 OD1 ASP A 38 16.688 15.970 -20.367 1.00 0.50 O ATOM 529 OD2 ASP A 38 14.673 16.765 -19.993 1.00 4.03 O1- ATOM 0 H ASP A 38 16.447 14.269 -18.928 1.00 1.30 H new ATOM 0 HA ASP A 38 15.313 12.433 -20.759 1.00 44.11 H new ATOM 0 HB2 ASP A 38 14.459 14.625 -21.801 1.00 3.21 H new ATOM 0 HB3 ASP A 38 13.992 14.292 -20.145 1.00 3.21 H new ATOM 534 N GLU A 39 17.985 13.967 -21.727 1.00 15.13 N ATOM 535 CA GLU A 39 18.964 14.088 -22.800 1.00 24.22 C ATOM 536 C GLU A 39 20.170 13.189 -22.540 1.00 34.33 C ATOM 537 O GLU A 39 21.309 13.569 -22.807 1.00 40.11 O ATOM 538 CB GLU A 39 19.420 15.541 -22.943 1.00 41.43 C ATOM 539 CG GLU A 39 18.272 16.533 -23.030 1.00 44.34 C ATOM 540 CD GLU A 39 17.078 15.979 -23.783 1.00 43.32 C ATOM 541 OE1 GLU A 39 17.284 15.361 -24.849 1.00 24.35 O ATOM 542 OE2 GLU A 39 15.939 16.164 -23.308 1.00 14.22 O1- ATOM 0 H GLU A 39 18.306 14.311 -20.822 1.00 15.13 H new ATOM 0 HA GLU A 39 18.489 13.771 -23.728 1.00 24.22 H new ATOM 0 HB2 GLU A 39 20.050 15.801 -22.092 1.00 41.43 H new ATOM 0 HB3 GLU A 39 20.037 15.633 -23.837 1.00 41.43 H new ATOM 0 HG2 GLU A 39 17.963 16.815 -22.023 1.00 44.34 H new ATOM 0 HG3 GLU A 39 18.618 17.441 -23.523 1.00 44.34 H new ATOM 549 N GLN A 40 19.908 11.995 -22.016 1.00 42.42 N ATOM 550 CA GLN A 40 20.971 11.043 -21.719 1.00 23.24 C ATOM 551 C GLN A 40 20.798 9.763 -22.529 1.00 72.32 C ATOM 552 O GLN A 40 20.570 8.690 -21.973 1.00 24.55 O ATOM 553 CB GLN A 40 20.988 10.716 -20.224 1.00 64.13 C ATOM 554 CG GLN A 40 21.817 11.687 -19.399 1.00 14.14 C ATOM 555 CD GLN A 40 22.788 10.984 -18.471 1.00 34.21 C ATOM 556 OE1 GLN A 40 23.720 10.316 -18.920 1.00 12.04 O ATOM 557 NE2 GLN A 40 22.574 11.130 -17.169 1.00 2.45 N ATOM 0 H GLN A 40 18.970 11.665 -21.789 1.00 42.42 H new ATOM 0 HA GLN A 40 21.921 11.500 -21.995 1.00 23.24 H new ATOM 0 HB2 GLN A 40 19.965 10.715 -19.849 1.00 64.13 H new ATOM 0 HB3 GLN A 40 21.379 9.708 -20.085 1.00 64.13 H new ATOM 0 HG2 GLN A 40 22.372 12.345 -20.068 1.00 14.14 H new ATOM 0 HG3 GLN A 40 21.151 12.319 -18.811 1.00 14.14 H new ATOM 0 HE21 GLN A 40 21.789 11.693 -16.841 1.00 2.45 H new ATOM 0 HE22 GLN A 40 23.194 10.679 -16.496 1.00 2.45 H new