USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 Single : A 3 LYS NZ :NH3+ -167:sc=-0.00704 (180deg=-0.165) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -144:sc= -0.57 (180deg=-2.17!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0358 K(o=-0.036,f=-1.7!) USER MOD Single : A 23 TYR OH : rot 111:sc= 0.514 USER MOD Single : A 26 HIS : no HD1:sc= -0.547 X(o=-0.55,f=-1) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -2.579 6.751 -0.864 1.00 0.00 N ATOM 30 CA LYS A 3 -2.520 5.641 -1.779 1.00 0.00 C ATOM 31 C LYS A 3 -2.453 4.362 -0.996 1.00 0.00 C ATOM 32 O LYS A 3 -2.424 3.297 -1.560 1.00 0.00 O ATOM 33 CB LYS A 3 -1.302 5.742 -2.692 1.00 0.00 C ATOM 34 CG LYS A 3 -1.362 6.857 -3.706 1.00 0.00 C ATOM 35 CD LYS A 3 -0.041 6.988 -4.434 1.00 0.00 C ATOM 36 CE LYS A 3 -0.115 8.019 -5.541 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.984 7.575 -6.649 1.00 0.00 N ATOM 0 HA LYS A 3 -3.414 5.658 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.414 5.878 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.182 4.796 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.160 6.662 -4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.603 7.796 -3.208 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.739 7.268 -3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.241 6.022 -4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.493 8.959 -5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.887 8.215 -5.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.839 8.193 -7.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.747 6.595 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.979 7.623 -6.351 1.00 0.00 H new ATOM 51 N CYS A 4 -2.461 4.484 0.315 1.00 0.00 N ATOM 52 CA CYS A 4 -2.345 3.345 1.187 1.00 0.00 C ATOM 53 C CYS A 4 -3.569 2.455 1.019 1.00 0.00 C ATOM 54 O CYS A 4 -3.449 1.234 0.752 1.00 0.00 O ATOM 55 CB CYS A 4 -2.188 3.804 2.643 1.00 0.00 C ATOM 56 SG CYS A 4 -1.783 2.469 3.805 1.00 0.00 S ATOM 0 H CYS A 4 -2.548 5.377 0.801 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.457 2.771 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.406 4.562 2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.114 4.281 2.964 1.00 0.00 H new ATOM 61 N LYS A 5 -4.751 3.074 1.077 1.00 0.00 N ATOM 62 CA LYS A 5 -5.999 2.313 0.923 1.00 0.00 C ATOM 63 C LYS A 5 -6.119 1.763 -0.486 1.00 0.00 C ATOM 64 O LYS A 5 -6.624 0.650 -0.699 1.00 0.00 O ATOM 65 CB LYS A 5 -7.230 3.157 1.237 1.00 0.00 C ATOM 66 CG LYS A 5 -7.316 3.629 2.664 1.00 0.00 C ATOM 67 CD LYS A 5 -8.534 4.495 2.878 1.00 0.00 C ATOM 68 CE LYS A 5 -8.650 4.949 4.318 1.00 0.00 C ATOM 69 NZ LYS A 5 -9.792 5.864 4.511 1.00 0.00 N ATOM 0 H LYS A 5 -4.873 4.076 1.226 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.956 1.492 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.236 4.026 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.122 2.575 1.006 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.355 2.769 3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.417 4.191 2.919 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -8.481 5.366 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.429 3.940 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.766 4.080 4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.729 5.448 4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.840 6.154 5.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.668 6.705 3.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.674 5.379 4.249 1.00 0.00 H new ATOM 83 N GLU A 6 -5.637 2.536 -1.421 1.00 0.00 N ATOM 84 CA GLU A 6 -5.668 2.216 -2.820 1.00 0.00 C ATOM 85 C GLU A 6 -4.771 1.003 -3.112 1.00 0.00 C ATOM 86 O GLU A 6 -5.239 -0.036 -3.586 1.00 0.00 O ATOM 87 CB GLU A 6 -5.187 3.449 -3.591 1.00 0.00 C ATOM 88 CG GLU A 6 -5.196 3.320 -5.093 1.00 0.00 C ATOM 89 CD GLU A 6 -6.572 3.077 -5.651 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.400 3.996 -5.629 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.838 1.972 -6.157 1.00 0.00 O ATOM 0 H GLU A 6 -5.198 3.435 -1.222 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.680 1.954 -3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.813 4.297 -3.313 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.172 3.683 -3.270 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.786 4.229 -5.533 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.540 2.500 -5.386 1.00 0.00 H new ATOM 98 N LEU A 7 -3.505 1.122 -2.762 1.00 0.00 N ATOM 99 CA LEU A 7 -2.518 0.098 -3.046 1.00 0.00 C ATOM 100 C LEU A 7 -2.808 -1.200 -2.329 1.00 0.00 C ATOM 101 O LEU A 7 -2.623 -2.255 -2.907 1.00 0.00 O ATOM 102 CB LEU A 7 -1.105 0.573 -2.714 1.00 0.00 C ATOM 103 CG LEU A 7 -0.581 1.782 -3.491 1.00 0.00 C ATOM 104 CD1 LEU A 7 0.785 2.171 -2.978 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.509 1.490 -4.975 1.00 0.00 C ATOM 0 H LEU A 7 -3.131 1.934 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.582 -0.093 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.068 0.811 -1.651 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.420 -0.259 -2.878 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.275 2.609 -3.340 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.151 3.033 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.717 2.426 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.473 1.336 -3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.133 2.368 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.162 0.648 -5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.504 1.243 -5.346 1.00 0.00 H new ATOM 117 N LYS A 8 -3.283 -1.140 -1.085 1.00 0.00 N ATOM 118 CA LYS A 8 -3.566 -2.378 -0.359 1.00 0.00 C ATOM 119 C LYS A 8 -4.774 -3.113 -0.969 1.00 0.00 C ATOM 120 O LYS A 8 -4.874 -4.340 -0.906 1.00 0.00 O ATOM 121 CB LYS A 8 -3.741 -2.130 1.141 1.00 0.00 C ATOM 122 CG LYS A 8 -3.848 -3.416 1.953 1.00 0.00 C ATOM 123 CD LYS A 8 -3.913 -3.165 3.448 1.00 0.00 C ATOM 124 CE LYS A 8 -5.136 -2.362 3.832 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.274 -2.230 5.288 1.00 0.00 N ATOM 0 H LYS A 8 -3.475 -0.279 -0.573 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.700 -3.030 -0.467 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.897 -1.546 1.507 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.637 -1.531 1.302 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.738 -3.963 1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.990 -4.051 1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.924 -4.118 3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.016 -2.635 3.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.074 -1.371 3.383 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.027 -2.842 3.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.125 -1.673 5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.359 -3.174 5.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.436 -1.749 5.674 1.00 0.00 H new ATOM 139 N LYS A 9 -5.669 -2.359 -1.577 1.00 0.00 N ATOM 140 CA LYS A 9 -6.802 -2.939 -2.286 1.00 0.00 C ATOM 141 C LYS A 9 -6.302 -3.599 -3.566 1.00 0.00 C ATOM 142 O LYS A 9 -6.716 -4.709 -3.918 1.00 0.00 O ATOM 143 CB LYS A 9 -7.837 -1.846 -2.614 1.00 0.00 C ATOM 144 CG LYS A 9 -8.983 -2.280 -3.538 1.00 0.00 C ATOM 145 CD LYS A 9 -9.906 -3.363 -2.950 1.00 0.00 C ATOM 146 CE LYS A 9 -10.922 -2.834 -1.920 1.00 0.00 C ATOM 147 NZ LYS A 9 -10.319 -2.380 -0.646 1.00 0.00 N ATOM 0 H LYS A 9 -5.637 -1.340 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.284 -3.688 -1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.264 -1.482 -1.680 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.319 -1.006 -3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.584 -1.405 -3.786 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.559 -2.650 -4.471 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.448 -3.844 -3.764 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.293 -4.130 -2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.473 -2.004 -2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.647 -3.619 -1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.955 -2.616 0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.404 -2.854 -0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.174 -1.351 -0.678 1.00 0.00 H new ATOM 161 N ARG A 10 -5.397 -2.910 -4.227 1.00 0.00 N ATOM 162 CA ARG A 10 -4.820 -3.362 -5.478 1.00 0.00 C ATOM 163 C ARG A 10 -3.930 -4.583 -5.300 1.00 0.00 C ATOM 164 O ARG A 10 -4.007 -5.526 -6.096 1.00 0.00 O ATOM 165 CB ARG A 10 -4.021 -2.244 -6.136 1.00 0.00 C ATOM 166 CG ARG A 10 -4.843 -1.056 -6.568 1.00 0.00 C ATOM 167 CD ARG A 10 -3.968 -0.034 -7.245 1.00 0.00 C ATOM 168 NE ARG A 10 -4.703 1.154 -7.642 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.279 2.042 -8.551 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.117 1.854 -9.178 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.019 3.112 -8.833 1.00 0.00 N ATOM 0 H ARG A 10 -5.036 -2.011 -3.909 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.654 -3.647 -6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.254 -1.905 -5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.505 -2.648 -7.007 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.631 -1.378 -7.249 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.333 -0.610 -5.702 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.160 0.251 -6.571 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.506 -0.482 -8.125 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.605 1.324 -7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.550 1.033 -8.966 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.795 2.531 -9.870 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.909 3.256 -8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.696 3.788 -9.525 1.00 0.00 H new ATOM 185 N TYR A 11 -3.095 -4.571 -4.276 1.00 0.00 N ATOM 186 CA TYR A 11 -2.147 -5.652 -4.049 1.00 0.00 C ATOM 187 C TYR A 11 -2.429 -6.385 -2.731 1.00 0.00 C ATOM 188 O TYR A 11 -1.855 -6.040 -1.693 1.00 0.00 O ATOM 189 CB TYR A 11 -0.697 -5.131 -3.979 1.00 0.00 C ATOM 190 CG TYR A 11 -0.216 -4.280 -5.135 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.365 -2.902 -5.098 1.00 0.00 C ATOM 192 CD2 TYR A 11 0.421 -4.839 -6.235 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.104 -2.105 -6.109 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.891 -4.041 -7.264 1.00 0.00 C ATOM 195 CZ TYR A 11 0.729 -2.672 -7.189 1.00 0.00 C ATOM 196 OH TYR A 11 1.205 -1.862 -8.193 1.00 0.00 O ATOM 0 H TYR A 11 -3.053 -3.822 -3.585 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.265 -6.332 -4.893 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.590 -4.550 -3.063 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.032 -5.990 -3.891 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.862 -2.447 -4.254 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.551 -5.910 -6.288 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.018 -1.033 -6.055 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.380 -4.486 -8.118 1.00 0.00 H new ATOM 0 HH TYR A 11 1.623 -2.413 -8.887 1.00 0.00 H new ATOM 206 N PRO A 12 -3.338 -7.361 -2.715 1.00 0.00 N ATOM 207 CA PRO A 12 -3.551 -8.196 -1.547 1.00 0.00 C ATOM 208 C PRO A 12 -2.587 -9.384 -1.579 1.00 0.00 C ATOM 209 O PRO A 12 -2.443 -10.126 -0.606 1.00 0.00 O ATOM 210 CB PRO A 12 -5.005 -8.680 -1.704 1.00 0.00 C ATOM 211 CG PRO A 12 -5.506 -8.040 -2.963 1.00 0.00 C ATOM 212 CD PRO A 12 -4.295 -7.686 -3.766 1.00 0.00 C ATOM 0 HA PRO A 12 -3.381 -7.673 -0.606 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.052 -9.767 -1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.611 -8.387 -0.847 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.153 -8.722 -3.515 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.097 -7.152 -2.739 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.957 -8.516 -4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.476 -6.842 -4.432 1.00 0.00 H new ATOM 220 N ASN A 13 -1.911 -9.526 -2.715 1.00 0.00 N ATOM 221 CA ASN A 13 -0.963 -10.612 -2.960 1.00 0.00 C ATOM 222 C ASN A 13 0.425 -10.176 -2.586 1.00 0.00 C ATOM 223 O ASN A 13 1.388 -10.905 -2.792 1.00 0.00 O ATOM 224 CB ASN A 13 -0.934 -11.021 -4.447 1.00 0.00 C ATOM 225 CG ASN A 13 -2.235 -11.573 -4.999 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.333 -11.195 -4.581 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.128 -12.459 -5.944 1.00 0.00 N ATOM 0 H ASN A 13 -2.006 -8.884 -3.502 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.288 -11.459 -2.356 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.648 -10.152 -5.039 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.154 -11.770 -4.584 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.966 -12.863 -6.362 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.206 -12.751 -6.268 1.00 0.00 H new ATOM 234 N CYS A 14 0.532 -8.999 -2.048 1.00 0.00 N ATOM 235 CA CYS A 14 1.805 -8.447 -1.676 1.00 0.00 C ATOM 236 C CYS A 14 1.646 -7.703 -0.373 1.00 0.00 C ATOM 237 O CYS A 14 0.522 -7.498 0.088 1.00 0.00 O ATOM 238 CB CYS A 14 2.293 -7.469 -2.746 1.00 0.00 C ATOM 239 SG CYS A 14 2.472 -8.141 -4.432 1.00 0.00 S ATOM 0 H CYS A 14 -0.263 -8.390 -1.853 1.00 0.00 H new ATOM 0 HA CYS A 14 2.530 -9.254 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.599 -6.629 -2.784 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.258 -7.071 -2.432 1.00 0.00 H new ATOM 244 N GLU A 15 2.740 -7.289 0.204 1.00 0.00 N ATOM 245 CA GLU A 15 2.719 -6.522 1.424 1.00 0.00 C ATOM 246 C GLU A 15 2.837 -5.048 1.092 1.00 0.00 C ATOM 247 O GLU A 15 3.922 -4.570 0.754 1.00 0.00 O ATOM 248 CB GLU A 15 3.869 -6.922 2.348 1.00 0.00 C ATOM 249 CG GLU A 15 3.805 -8.334 2.876 1.00 0.00 C ATOM 250 CD GLU A 15 5.027 -8.684 3.684 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.169 -8.195 4.825 1.00 0.00 O ATOM 252 OE2 GLU A 15 5.876 -9.447 3.196 1.00 0.00 O ATOM 0 H GLU A 15 3.676 -7.473 -0.158 1.00 0.00 H new ATOM 0 HA GLU A 15 1.778 -6.721 1.937 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.808 -6.794 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.890 -6.235 3.194 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.915 -8.451 3.494 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.709 -9.030 2.043 1.00 0.00 H new ATOM 259 N VAL A 16 1.739 -4.345 1.119 1.00 0.00 N ATOM 260 CA VAL A 16 1.766 -2.923 0.874 1.00 0.00 C ATOM 261 C VAL A 16 2.172 -2.220 2.146 1.00 0.00 C ATOM 262 O VAL A 16 1.412 -2.177 3.115 1.00 0.00 O ATOM 263 CB VAL A 16 0.403 -2.381 0.374 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.446 -0.865 0.207 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.040 -3.034 -0.943 1.00 0.00 C ATOM 0 H VAL A 16 0.813 -4.729 1.308 1.00 0.00 H new ATOM 0 HA VAL A 16 2.489 -2.728 0.082 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.355 -2.622 1.119 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.523 -0.510 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.677 -0.400 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.215 -0.601 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.919 -2.648 -1.288 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.808 -2.812 -1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.031 -4.113 -0.807 1.00 0.00 H new ATOM 275 N ARG A 17 3.369 -1.731 2.171 1.00 0.00 N ATOM 276 CA ARG A 17 3.869 -1.072 3.325 1.00 0.00 C ATOM 277 C ARG A 17 3.831 0.414 3.138 1.00 0.00 C ATOM 278 O ARG A 17 4.629 0.998 2.390 1.00 0.00 O ATOM 279 CB ARG A 17 5.264 -1.570 3.699 1.00 0.00 C ATOM 280 CG ARG A 17 5.279 -3.046 4.049 1.00 0.00 C ATOM 281 CD ARG A 17 6.649 -3.522 4.471 1.00 0.00 C ATOM 282 NE ARG A 17 6.642 -4.964 4.753 1.00 0.00 N ATOM 283 CZ ARG A 17 7.714 -5.698 5.061 1.00 0.00 C ATOM 284 NH1 ARG A 17 8.896 -5.115 5.223 1.00 0.00 N ATOM 285 NH2 ARG A 17 7.592 -7.019 5.217 1.00 0.00 N ATOM 0 H ARG A 17 4.024 -1.779 1.391 1.00 0.00 H new ATOM 0 HA ARG A 17 3.219 -1.317 4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.946 -1.390 2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.636 -0.995 4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.568 -3.233 4.854 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.945 -3.625 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.371 -3.305 3.684 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.970 -2.976 5.358 1.00 0.00 H new ATOM 0 HE ARG A 17 5.743 -5.444 4.710 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.986 -4.105 5.112 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.714 -5.677 5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.682 -7.464 5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.409 -7.582 5.452 1.00 0.00 H new ATOM 299 N CYS A 18 2.848 1.000 3.735 1.00 0.00 N ATOM 300 CA CYS A 18 2.693 2.408 3.750 1.00 0.00 C ATOM 301 C CYS A 18 3.678 2.927 4.780 1.00 0.00 C ATOM 302 O CYS A 18 3.575 2.600 5.976 1.00 0.00 O ATOM 303 CB CYS A 18 1.249 2.731 4.139 1.00 0.00 C ATOM 304 SG CYS A 18 0.014 1.812 3.139 1.00 0.00 S ATOM 0 H CYS A 18 2.115 0.498 4.236 1.00 0.00 H new ATOM 0 HA CYS A 18 2.887 2.870 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.102 2.497 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.078 3.801 4.023 1.00 0.00 H new ATOM 309 N ASP A 19 4.668 3.645 4.332 1.00 0.00 N ATOM 310 CA ASP A 19 5.716 4.102 5.212 1.00 0.00 C ATOM 311 C ASP A 19 5.813 5.610 5.163 1.00 0.00 C ATOM 312 O ASP A 19 6.568 6.155 4.381 1.00 0.00 O ATOM 313 CB ASP A 19 7.060 3.445 4.836 1.00 0.00 C ATOM 314 CG ASP A 19 8.165 3.766 5.809 1.00 0.00 C ATOM 315 OD1 ASP A 19 8.116 3.261 6.948 1.00 0.00 O ATOM 316 OD2 ASP A 19 9.127 4.489 5.450 1.00 0.00 O ATOM 0 H ASP A 19 4.775 3.930 3.358 1.00 0.00 H new ATOM 0 HA ASP A 19 5.475 3.808 6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.929 2.364 4.788 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.353 3.775 3.840 1.00 0.00 H new ATOM 335 N PRO A 21 5.406 9.156 3.980 1.00 0.00 N ATOM 336 CA PRO A 21 5.189 9.665 2.631 1.00 0.00 C ATOM 337 C PRO A 21 5.625 8.658 1.554 1.00 0.00 C ATOM 338 O PRO A 21 5.601 8.960 0.356 1.00 0.00 O ATOM 339 CB PRO A 21 6.076 10.920 2.567 1.00 0.00 C ATOM 340 CG PRO A 21 6.650 11.094 3.937 1.00 0.00 C ATOM 341 CD PRO A 21 6.600 9.752 4.587 1.00 0.00 C ATOM 0 HA PRO A 21 4.134 9.862 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.866 10.801 1.826 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.494 11.794 2.275 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.674 11.463 3.885 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.077 11.824 4.509 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.496 9.167 4.381 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.511 9.828 5.671 1.00 0.00 H new ATOM 349 N ARG A 22 6.023 7.480 1.979 1.00 0.00 N ATOM 350 CA ARG A 22 6.481 6.453 1.064 1.00 0.00 C ATOM 351 C ARG A 22 5.432 5.370 0.939 1.00 0.00 C ATOM 352 O ARG A 22 4.711 5.067 1.901 1.00 0.00 O ATOM 353 CB ARG A 22 7.753 5.801 1.583 1.00 0.00 C ATOM 354 CG ARG A 22 8.892 6.743 1.879 1.00 0.00 C ATOM 355 CD ARG A 22 9.988 5.994 2.594 1.00 0.00 C ATOM 356 NE ARG A 22 11.109 6.852 2.965 1.00 0.00 N ATOM 357 CZ ARG A 22 11.828 6.705 4.081 1.00 0.00 C ATOM 358 NH1 ARG A 22 11.433 5.847 5.025 1.00 0.00 N ATOM 359 NH2 ARG A 22 12.910 7.453 4.282 1.00 0.00 N ATOM 0 H ARG A 22 6.039 7.206 2.961 1.00 0.00 H new ATOM 0 HA ARG A 22 6.668 6.926 0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.513 5.252 2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.091 5.070 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.274 7.172 0.953 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.542 7.572 2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.579 5.530 3.491 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.349 5.189 1.954 1.00 0.00 H new ATOM 0 HE ARG A 22 11.359 7.612 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.581 5.302 4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.984 5.736 5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.192 8.140 3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 22 13.458 7.339 5.135 1.00 0.00 H new ATOM 373 N TYR A 23 5.345 4.794 -0.219 1.00 0.00 N ATOM 374 CA TYR A 23 4.462 3.687 -0.458 1.00 0.00 C ATOM 375 C TYR A 23 5.270 2.597 -1.106 1.00 0.00 C ATOM 376 O TYR A 23 5.718 2.756 -2.243 1.00 0.00 O ATOM 377 CB TYR A 23 3.315 4.077 -1.395 1.00 0.00 C ATOM 378 CG TYR A 23 2.406 5.178 -0.900 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.490 6.456 -1.425 1.00 0.00 C ATOM 380 CD2 TYR A 23 1.451 4.933 0.072 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.648 7.458 -1.002 1.00 0.00 C ATOM 382 CE2 TYR A 23 0.609 5.931 0.507 1.00 0.00 C ATOM 383 CZ TYR A 23 0.709 7.193 -0.036 1.00 0.00 C ATOM 384 OH TYR A 23 -0.147 8.185 0.372 1.00 0.00 O ATOM 0 H TYR A 23 5.888 5.078 -1.034 1.00 0.00 H new ATOM 0 HA TYR A 23 4.027 3.363 0.487 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.740 4.385 -2.350 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.710 3.191 -1.586 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.231 6.670 -2.181 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.365 3.943 0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.725 8.448 -1.427 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.127 5.726 1.271 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.057 7.975 0.074 1.00 0.00 H new ATOM 394 N GLU A 24 5.514 1.530 -0.398 1.00 0.00 N ATOM 395 CA GLU A 24 6.295 0.457 -0.951 1.00 0.00 C ATOM 396 C GLU A 24 5.536 -0.841 -0.919 1.00 0.00 C ATOM 397 O GLU A 24 5.205 -1.357 0.150 1.00 0.00 O ATOM 398 CB GLU A 24 7.629 0.305 -0.225 1.00 0.00 C ATOM 399 CG GLU A 24 8.523 1.523 -0.317 1.00 0.00 C ATOM 400 CD GLU A 24 9.887 1.266 0.240 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.193 1.716 1.357 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.701 0.600 -0.439 1.00 0.00 O ATOM 0 H GLU A 24 5.187 1.379 0.556 1.00 0.00 H new ATOM 0 HA GLU A 24 6.500 0.712 -1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.436 0.087 0.825 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.159 -0.554 -0.637 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.610 1.830 -1.359 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.063 2.351 0.222 1.00 0.00 H new ATOM 409 N VAL A 25 5.225 -1.360 -2.069 1.00 0.00 N ATOM 410 CA VAL A 25 4.590 -2.632 -2.128 1.00 0.00 C ATOM 411 C VAL A 25 5.649 -3.718 -2.286 1.00 0.00 C ATOM 412 O VAL A 25 6.457 -3.710 -3.225 1.00 0.00 O ATOM 413 CB VAL A 25 3.460 -2.731 -3.207 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.963 -2.467 -4.610 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.782 -4.078 -3.138 1.00 0.00 C ATOM 0 H VAL A 25 5.402 -0.921 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 25 4.064 -2.781 -1.185 1.00 0.00 H new ATOM 0 HB VAL A 25 2.737 -1.948 -2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.136 -2.549 -5.315 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.385 -1.464 -4.662 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.731 -3.198 -4.865 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.999 -4.130 -3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.515 -4.864 -3.319 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.342 -4.213 -2.150 1.00 0.00 H new ATOM 425 N HIS A 26 5.688 -4.583 -1.325 1.00 0.00 N ATOM 426 CA HIS A 26 6.644 -5.654 -1.277 1.00 0.00 C ATOM 427 C HIS A 26 6.025 -6.921 -1.833 1.00 0.00 C ATOM 428 O HIS A 26 5.148 -7.520 -1.203 1.00 0.00 O ATOM 429 CB HIS A 26 7.109 -5.902 0.175 1.00 0.00 C ATOM 430 CG HIS A 26 7.920 -4.798 0.816 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.019 -5.028 1.617 1.00 0.00 N ATOM 432 CD2 HIS A 26 7.753 -3.449 0.803 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.474 -3.854 2.054 1.00 0.00 C ATOM 434 NE2 HIS A 26 8.741 -2.857 1.588 1.00 0.00 N ATOM 0 H HIS A 26 5.045 -4.569 -0.533 1.00 0.00 H new ATOM 0 HA HIS A 26 7.508 -5.374 -1.880 1.00 0.00 H new ATOM 0 HB2 HIS A 26 6.228 -6.081 0.791 1.00 0.00 H new ATOM 0 HB3 HIS A 26 7.702 -6.817 0.193 1.00 0.00 H new ATOM 0 HD2 HIS A 26 6.978 -2.920 0.269 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.329 -3.733 2.703 1.00 0.00 H new ATOM 0 HE2 HIS A 26 8.872 -1.861 1.766 1.00 0.00 H new ATOM 442 N CYS A 27 6.418 -7.278 -3.015 1.00 0.00 N ATOM 443 CA CYS A 27 5.987 -8.512 -3.617 1.00 0.00 C ATOM 444 C CYS A 27 7.192 -9.421 -3.669 1.00 0.00 C ATOM 445 O CYS A 27 7.438 -10.163 -2.696 1.00 0.00 O ATOM 446 CB CYS A 27 5.448 -8.284 -5.040 1.00 0.00 C ATOM 447 SG CYS A 27 4.054 -7.106 -5.169 1.00 0.00 S ATOM 448 OXT CYS A 27 7.967 -9.326 -4.650 1.00 0.00 O ATOM 0 H CYS A 27 7.048 -6.725 -3.596 1.00 0.00 H new ATOM 0 HA CYS A 27 5.178 -8.949 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.264 -7.925 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.130 -9.243 -5.448 1.00 0.00 H new