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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0864) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.04 (180deg=-0.337) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0208 K(o=-0.021,f=-1.9!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -1.968 6.548 -0.991 1.00 0.00 N ATOM 30 CA LYS A 3 -1.759 5.407 -1.840 1.00 0.00 C ATOM 31 C LYS A 3 -1.711 4.146 -1.033 1.00 0.00 C ATOM 32 O LYS A 3 -1.776 3.088 -1.581 1.00 0.00 O ATOM 33 CB LYS A 3 -0.491 5.509 -2.715 1.00 0.00 C ATOM 34 CG LYS A 3 -0.528 6.513 -3.868 1.00 0.00 C ATOM 35 CD LYS A 3 -0.564 7.958 -3.408 1.00 0.00 C ATOM 36 CE LYS A 3 -0.515 8.887 -4.598 1.00 0.00 C ATOM 37 NZ LYS A 3 -0.548 10.302 -4.206 1.00 0.00 N ATOM 0 HA LYS A 3 -2.612 5.385 -2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.348 5.765 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.284 4.523 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.348 6.362 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.404 6.314 -4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.471 8.141 -2.832 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.279 8.158 -2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.392 8.692 -5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.358 8.675 -5.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.512 10.899 -5.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.425 10.497 -3.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.270 10.514 -3.600 1.00 0.00 H new ATOM 51 N CYS A 4 -1.639 4.258 0.270 1.00 0.00 N ATOM 52 CA CYS A 4 -1.574 3.080 1.107 1.00 0.00 C ATOM 53 C CYS A 4 -2.897 2.349 1.019 1.00 0.00 C ATOM 54 O CYS A 4 -2.943 1.131 0.775 1.00 0.00 O ATOM 55 CB CYS A 4 -1.269 3.449 2.554 1.00 0.00 C ATOM 56 SG CYS A 4 -0.892 2.024 3.613 1.00 0.00 S ATOM 0 H CYS A 4 -1.624 5.145 0.774 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.767 2.436 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.424 4.137 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.123 3.983 2.970 1.00 0.00 H new ATOM 61 N LYS A 5 -3.979 3.115 1.121 1.00 0.00 N ATOM 62 CA LYS A 5 -5.325 2.559 1.033 1.00 0.00 C ATOM 63 C LYS A 5 -5.620 2.030 -0.348 1.00 0.00 C ATOM 64 O LYS A 5 -6.478 1.161 -0.518 1.00 0.00 O ATOM 65 CB LYS A 5 -6.381 3.586 1.441 1.00 0.00 C ATOM 66 CG LYS A 5 -6.457 3.850 2.937 1.00 0.00 C ATOM 67 CD LYS A 5 -6.920 2.617 3.717 1.00 0.00 C ATOM 68 CE LYS A 5 -8.328 2.185 3.306 1.00 0.00 C ATOM 69 NZ LYS A 5 -8.804 1.010 4.069 1.00 0.00 N ATOM 0 H LYS A 5 -3.950 4.124 1.265 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.368 1.724 1.733 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.173 4.526 0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.356 3.243 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.477 4.161 3.300 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.143 4.676 3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.223 1.796 3.547 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.903 2.834 4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.018 3.016 3.456 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.337 1.951 2.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.762 0.756 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.162 0.208 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.822 1.239 5.083 1.00 0.00 H new ATOM 83 N GLU A 6 -4.901 2.536 -1.322 1.00 0.00 N ATOM 84 CA GLU A 6 -5.098 2.134 -2.683 1.00 0.00 C ATOM 85 C GLU A 6 -4.224 0.948 -3.049 1.00 0.00 C ATOM 86 O GLU A 6 -4.691 0.014 -3.652 1.00 0.00 O ATOM 87 CB GLU A 6 -4.845 3.284 -3.635 1.00 0.00 C ATOM 88 CG GLU A 6 -5.692 4.502 -3.355 1.00 0.00 C ATOM 89 CD GLU A 6 -5.631 5.487 -4.474 1.00 0.00 C ATOM 90 OE1 GLU A 6 -6.539 5.466 -5.324 1.00 0.00 O ATOM 91 OE2 GLU A 6 -4.664 6.279 -4.551 1.00 0.00 O ATOM 0 H GLU A 6 -4.169 3.233 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.140 1.828 -2.778 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.793 3.564 -3.581 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.033 2.948 -4.655 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.726 4.197 -3.195 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.354 4.976 -2.434 1.00 0.00 H new ATOM 98 N LEU A 7 -2.967 0.979 -2.657 1.00 0.00 N ATOM 99 CA LEU A 7 -2.025 -0.083 -2.997 1.00 0.00 C ATOM 100 C LEU A 7 -2.342 -1.367 -2.247 1.00 0.00 C ATOM 101 O LEU A 7 -2.193 -2.445 -2.788 1.00 0.00 O ATOM 102 CB LEU A 7 -0.567 0.333 -2.737 1.00 0.00 C ATOM 103 CG LEU A 7 -0.043 1.569 -3.496 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.392 1.859 -3.110 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.148 1.398 -4.998 1.00 0.00 C ATOM 0 H LEU A 7 -2.566 1.732 -2.098 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.137 -0.266 -4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.454 0.519 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.075 -0.513 -2.983 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.672 2.413 -3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.746 2.734 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.449 2.051 -2.039 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.016 1.001 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.232 2.292 -5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.440 0.534 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.191 1.245 -5.275 1.00 0.00 H new ATOM 117 N LYS A 8 -2.813 -1.249 -1.014 1.00 0.00 N ATOM 118 CA LYS A 8 -3.166 -2.435 -0.223 1.00 0.00 C ATOM 119 C LYS A 8 -4.469 -3.043 -0.763 1.00 0.00 C ATOM 120 O LYS A 8 -4.757 -4.227 -0.594 1.00 0.00 O ATOM 121 CB LYS A 8 -3.291 -2.052 1.264 1.00 0.00 C ATOM 122 CG LYS A 8 -3.461 -3.221 2.223 1.00 0.00 C ATOM 123 CD LYS A 8 -3.483 -2.736 3.665 1.00 0.00 C ATOM 124 CE LYS A 8 -3.673 -3.880 4.656 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.580 -4.870 4.597 1.00 0.00 N ATOM 0 H LYS A 8 -2.961 -0.359 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.381 -3.187 -0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.402 -1.491 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.143 -1.382 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.387 -3.750 1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.646 -3.932 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.550 -2.217 3.886 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.288 -2.012 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.736 -3.474 5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.621 -4.378 4.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.685 -5.550 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.619 -5.376 3.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.665 -4.383 4.683 1.00 0.00 H new ATOM 139 N LYS A 9 -5.216 -2.213 -1.443 1.00 0.00 N ATOM 140 CA LYS A 9 -6.467 -2.585 -2.063 1.00 0.00 C ATOM 141 C LYS A 9 -6.209 -3.190 -3.445 1.00 0.00 C ATOM 142 O LYS A 9 -6.823 -4.179 -3.838 1.00 0.00 O ATOM 143 CB LYS A 9 -7.314 -1.317 -2.202 1.00 0.00 C ATOM 144 CG LYS A 9 -8.610 -1.478 -2.944 1.00 0.00 C ATOM 145 CD LYS A 9 -9.348 -0.160 -3.050 1.00 0.00 C ATOM 146 CE LYS A 9 -10.652 -0.320 -3.805 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.550 -1.302 -3.164 1.00 0.00 N ATOM 0 H LYS A 9 -4.967 -1.234 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.985 -3.327 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.533 -0.937 -1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.718 -0.558 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.414 -1.869 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.237 -2.209 -2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.548 0.229 -2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.719 0.572 -3.557 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.156 0.645 -3.866 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.442 -0.635 -4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.510 -1.199 -3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.203 -2.264 -3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.571 -1.135 -2.138 1.00 0.00 H new ATOM 161 N ARG A 10 -5.289 -2.580 -4.154 1.00 0.00 N ATOM 162 CA ARG A 10 -4.959 -2.937 -5.514 1.00 0.00 C ATOM 163 C ARG A 10 -4.091 -4.179 -5.555 1.00 0.00 C ATOM 164 O ARG A 10 -4.125 -4.939 -6.524 1.00 0.00 O ATOM 165 CB ARG A 10 -4.231 -1.769 -6.152 1.00 0.00 C ATOM 166 CG ARG A 10 -4.217 -1.764 -7.659 1.00 0.00 C ATOM 167 CD ARG A 10 -3.795 -0.399 -8.154 1.00 0.00 C ATOM 168 NE ARG A 10 -4.719 0.652 -7.668 1.00 0.00 N ATOM 169 CZ ARG A 10 -4.411 1.954 -7.494 1.00 0.00 C ATOM 170 NH1 ARG A 10 -3.200 2.409 -7.789 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.325 2.802 -7.030 1.00 0.00 N ATOM 0 H ARG A 10 -4.736 -1.803 -3.793 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.875 -3.157 -6.063 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.691 -0.843 -5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.201 -1.766 -5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.531 -2.525 -8.030 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.206 -2.012 -8.043 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.782 -0.183 -7.815 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.774 -0.394 -9.244 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.672 0.366 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.490 1.772 -8.152 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.979 3.395 -7.653 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.262 2.469 -6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.089 3.786 -6.900 1.00 0.00 H new ATOM 185 N TYR A 11 -3.314 -4.379 -4.515 1.00 0.00 N ATOM 186 CA TYR A 11 -2.432 -5.520 -4.430 1.00 0.00 C ATOM 187 C TYR A 11 -2.725 -6.300 -3.155 1.00 0.00 C ATOM 188 O TYR A 11 -2.031 -6.133 -2.145 1.00 0.00 O ATOM 189 CB TYR A 11 -0.957 -5.075 -4.439 1.00 0.00 C ATOM 190 CG TYR A 11 -0.594 -4.194 -5.607 1.00 0.00 C ATOM 191 CD1 TYR A 11 -0.655 -2.809 -5.496 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.220 -4.740 -6.820 1.00 0.00 C ATOM 193 CE1 TYR A 11 -0.357 -2.002 -6.567 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.090 -3.938 -7.893 1.00 0.00 C ATOM 195 CZ TYR A 11 0.018 -2.571 -7.764 1.00 0.00 C ATOM 196 OH TYR A 11 0.304 -1.777 -8.841 1.00 0.00 O ATOM 0 H TYR A 11 -3.276 -3.758 -3.707 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.606 -6.156 -5.298 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.743 -4.541 -3.513 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.320 -5.960 -4.452 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.940 -2.362 -4.555 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.170 -5.814 -6.927 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.416 -0.928 -6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.389 -4.380 -8.832 1.00 0.00 H new ATOM 0 HH TYR A 11 0.552 -2.339 -9.605 1.00 0.00 H new ATOM 206 N PRO A 12 -3.782 -7.129 -3.154 1.00 0.00 N ATOM 207 CA PRO A 12 -4.181 -7.898 -1.971 1.00 0.00 C ATOM 208 C PRO A 12 -3.187 -8.997 -1.628 1.00 0.00 C ATOM 209 O PRO A 12 -3.033 -9.368 -0.467 1.00 0.00 O ATOM 210 CB PRO A 12 -5.530 -8.514 -2.377 1.00 0.00 C ATOM 211 CG PRO A 12 -5.960 -7.737 -3.571 1.00 0.00 C ATOM 212 CD PRO A 12 -4.704 -7.365 -4.277 1.00 0.00 C ATOM 0 HA PRO A 12 -4.232 -7.269 -1.082 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.426 -9.574 -2.611 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.259 -8.436 -1.571 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.610 -8.332 -4.213 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.524 -6.851 -3.280 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.353 -8.162 -4.933 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.831 -6.476 -4.895 1.00 0.00 H new ATOM 220 N ASN A 13 -2.484 -9.495 -2.631 1.00 0.00 N ATOM 221 CA ASN A 13 -1.547 -10.587 -2.412 1.00 0.00 C ATOM 222 C ASN A 13 -0.137 -10.079 -2.244 1.00 0.00 C ATOM 223 O ASN A 13 0.817 -10.860 -2.189 1.00 0.00 O ATOM 224 CB ASN A 13 -1.599 -11.661 -3.514 1.00 0.00 C ATOM 225 CG ASN A 13 -2.909 -12.435 -3.563 1.00 0.00 C ATOM 226 OD1 ASN A 13 -3.984 -11.896 -3.304 1.00 0.00 O ATOM 227 ND2 ASN A 13 -2.830 -13.705 -3.853 1.00 0.00 N ATOM 0 H ASN A 13 -2.542 -9.166 -3.595 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.863 -11.065 -1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.434 -11.184 -4.480 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -0.779 -12.363 -3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.674 -14.278 -3.869 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.925 -14.125 -4.064 1.00 0.00 H new ATOM 234 N CYS A 14 0.004 -8.795 -2.144 1.00 0.00 N ATOM 235 CA CYS A 14 1.295 -8.203 -1.921 1.00 0.00 C ATOM 236 C CYS A 14 1.307 -7.576 -0.546 1.00 0.00 C ATOM 237 O CYS A 14 0.277 -7.518 0.127 1.00 0.00 O ATOM 238 CB CYS A 14 1.613 -7.149 -2.986 1.00 0.00 C ATOM 239 SG CYS A 14 1.577 -7.766 -4.708 1.00 0.00 S ATOM 0 H CYS A 14 -0.764 -8.127 -2.213 1.00 0.00 H new ATOM 0 HA CYS A 14 2.059 -8.977 -1.988 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.899 -6.331 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.601 -6.734 -2.784 1.00 0.00 H new ATOM 244 N GLU A 15 2.435 -7.126 -0.138 1.00 0.00 N ATOM 245 CA GLU A 15 2.606 -6.488 1.122 1.00 0.00 C ATOM 246 C GLU A 15 3.127 -5.083 0.881 1.00 0.00 C ATOM 247 O GLU A 15 4.257 -4.894 0.421 1.00 0.00 O ATOM 248 CB GLU A 15 3.578 -7.300 1.972 1.00 0.00 C ATOM 249 CG GLU A 15 3.917 -6.686 3.307 1.00 0.00 C ATOM 250 CD GLU A 15 4.851 -7.544 4.103 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.922 -7.929 3.591 1.00 0.00 O ATOM 252 OE2 GLU A 15 4.569 -7.804 5.286 1.00 0.00 O ATOM 0 H GLU A 15 3.293 -7.191 -0.685 1.00 0.00 H new ATOM 0 HA GLU A 15 1.659 -6.427 1.658 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.152 -8.289 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.500 -7.442 1.409 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.370 -5.707 3.150 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.000 -6.526 3.875 1.00 0.00 H new ATOM 259 N VAL A 16 2.302 -4.112 1.124 1.00 0.00 N ATOM 260 CA VAL A 16 2.695 -2.753 0.911 1.00 0.00 C ATOM 261 C VAL A 16 2.980 -2.049 2.228 1.00 0.00 C ATOM 262 O VAL A 16 2.124 -1.969 3.119 1.00 0.00 O ATOM 263 CB VAL A 16 1.701 -1.970 -0.012 1.00 0.00 C ATOM 264 CG1 VAL A 16 0.280 -2.015 0.505 1.00 0.00 C ATOM 265 CG2 VAL A 16 2.149 -0.531 -0.229 1.00 0.00 C ATOM 0 H VAL A 16 1.351 -4.235 1.471 1.00 0.00 H new ATOM 0 HA VAL A 16 3.634 -2.770 0.357 1.00 0.00 H new ATOM 0 HB VAL A 16 1.714 -2.478 -0.976 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.370 -1.458 -0.169 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.055 -3.051 0.559 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.240 -1.569 1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.434 -0.021 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.202 -0.018 0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.132 -0.523 -0.699 1.00 0.00 H new ATOM 275 N ARG A 17 4.198 -1.595 2.355 1.00 0.00 N ATOM 276 CA ARG A 17 4.653 -0.910 3.540 1.00 0.00 C ATOM 277 C ARG A 17 4.374 0.561 3.377 1.00 0.00 C ATOM 278 O ARG A 17 4.638 1.126 2.313 1.00 0.00 O ATOM 279 CB ARG A 17 6.153 -1.141 3.779 1.00 0.00 C ATOM 280 CG ARG A 17 6.538 -2.605 3.920 1.00 0.00 C ATOM 281 CD ARG A 17 7.980 -2.786 4.391 1.00 0.00 C ATOM 282 NE ARG A 17 8.989 -2.245 3.463 1.00 0.00 N ATOM 283 CZ ARG A 17 10.222 -2.762 3.298 1.00 0.00 C ATOM 284 NH1 ARG A 17 10.592 -3.854 3.979 1.00 0.00 N ATOM 285 NH2 ARG A 17 11.082 -2.178 2.468 1.00 0.00 N ATOM 0 H ARG A 17 4.911 -1.690 1.632 1.00 0.00 H new ATOM 0 HA ARG A 17 4.121 -1.303 4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.714 -0.707 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.453 -0.608 4.681 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.864 -3.088 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.406 -3.106 2.961 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.098 -2.302 5.361 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.172 -3.849 4.540 1.00 0.00 H new ATOM 0 HE ARG A 17 8.737 -1.426 2.910 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.939 -4.297 4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.526 -4.242 3.851 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.808 -1.339 1.957 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.016 -2.569 2.343 1.00 0.00 H new ATOM 299 N CYS A 18 3.830 1.170 4.390 1.00 0.00 N ATOM 300 CA CYS A 18 3.469 2.560 4.309 1.00 0.00 C ATOM 301 C CYS A 18 4.133 3.354 5.414 1.00 0.00 C ATOM 302 O CYS A 18 3.984 3.038 6.603 1.00 0.00 O ATOM 303 CB CYS A 18 1.954 2.699 4.400 1.00 0.00 C ATOM 304 SG CYS A 18 1.051 1.681 3.183 1.00 0.00 S ATOM 0 H CYS A 18 3.625 0.727 5.285 1.00 0.00 H new ATOM 0 HA CYS A 18 3.813 2.956 3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.632 2.421 5.404 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.684 3.745 4.257 1.00 0.00 H new ATOM 309 N ASP A 19 4.888 4.339 5.030 1.00 0.00 N ATOM 310 CA ASP A 19 5.539 5.248 5.954 1.00 0.00 C ATOM 311 C ASP A 19 5.231 6.663 5.504 1.00 0.00 C ATOM 312 O ASP A 19 5.936 7.218 4.684 1.00 0.00 O ATOM 313 CB ASP A 19 7.062 5.002 5.995 1.00 0.00 C ATOM 314 CG ASP A 19 7.816 5.952 6.914 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.957 5.634 8.121 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.324 6.996 6.442 1.00 0.00 O ATOM 0 H ASP A 19 5.079 4.546 4.050 1.00 0.00 H new ATOM 0 HA ASP A 19 5.166 5.084 6.965 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.246 3.977 6.318 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.462 5.095 4.985 1.00 0.00 H new ATOM 335 N PRO A 21 4.039 9.329 3.209 1.00 0.00 N ATOM 336 CA PRO A 21 3.884 9.315 1.773 1.00 0.00 C ATOM 337 C PRO A 21 4.853 8.312 1.115 1.00 0.00 C ATOM 338 O PRO A 21 5.017 8.295 -0.111 1.00 0.00 O ATOM 339 CB PRO A 21 4.240 10.747 1.382 1.00 0.00 C ATOM 340 CG PRO A 21 5.263 11.171 2.388 1.00 0.00 C ATOM 341 CD PRO A 21 5.017 10.352 3.638 1.00 0.00 C ATOM 0 HA PRO A 21 2.888 9.009 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.638 10.794 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.364 11.395 1.411 1.00 0.00 H new ATOM 0 HG2 PRO A 21 6.271 11.003 2.008 1.00 0.00 H new ATOM 0 HG3 PRO A 21 5.176 12.236 2.601 1.00 0.00 H new ATOM 0 HD2 PRO A 21 5.937 9.896 4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 21 4.622 10.967 4.447 1.00 0.00 H new ATOM 349 N ARG A 22 5.508 7.506 1.923 1.00 0.00 N ATOM 350 CA ARG A 22 6.434 6.497 1.413 1.00 0.00 C ATOM 351 C ARG A 22 5.688 5.184 1.324 1.00 0.00 C ATOM 352 O ARG A 22 5.185 4.690 2.335 1.00 0.00 O ATOM 353 CB ARG A 22 7.604 6.317 2.374 1.00 0.00 C ATOM 354 CG ARG A 22 8.746 5.457 1.858 1.00 0.00 C ATOM 355 CD ARG A 22 9.622 4.938 2.998 1.00 0.00 C ATOM 356 NE ARG A 22 9.867 5.936 4.062 1.00 0.00 N ATOM 357 CZ ARG A 22 11.010 6.069 4.749 1.00 0.00 C ATOM 358 NH1 ARG A 22 12.129 5.480 4.331 1.00 0.00 N ATOM 359 NH2 ARG A 22 11.026 6.814 5.845 1.00 0.00 N ATOM 0 H ARG A 22 5.421 7.524 2.939 1.00 0.00 H new ATOM 0 HA ARG A 22 6.814 6.809 0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.999 7.301 2.627 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.229 5.877 3.298 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.342 4.614 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.356 6.038 1.166 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.148 4.060 3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.579 4.613 2.590 1.00 0.00 H new ATOM 0 HE ARG A 22 9.105 6.574 4.291 1.00 0.00 H new ATOM 0 HH11 ARG A 22 12.123 4.920 3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 22 12.992 5.589 4.863 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.174 7.279 6.158 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.890 6.922 6.376 1.00 0.00 H new ATOM 373 N TYR A 23 5.596 4.625 0.148 1.00 0.00 N ATOM 374 CA TYR A 23 4.880 3.376 -0.020 1.00 0.00 C ATOM 375 C TYR A 23 5.763 2.391 -0.744 1.00 0.00 C ATOM 376 O TYR A 23 6.400 2.742 -1.743 1.00 0.00 O ATOM 377 CB TYR A 23 3.587 3.591 -0.815 1.00 0.00 C ATOM 378 CG TYR A 23 2.733 4.722 -0.298 1.00 0.00 C ATOM 379 CD1 TYR A 23 2.088 4.637 0.921 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.591 5.881 -1.031 1.00 0.00 C ATOM 381 CE1 TYR A 23 1.326 5.681 1.391 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.829 6.929 -0.569 1.00 0.00 C ATOM 383 CZ TYR A 23 1.202 6.821 0.642 1.00 0.00 C ATOM 384 OH TYR A 23 0.443 7.853 1.103 1.00 0.00 O ATOM 0 H TYR A 23 6.002 5.006 -0.706 1.00 0.00 H new ATOM 0 HA TYR A 23 4.617 2.987 0.964 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.841 3.787 -1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.004 2.670 -0.797 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.184 3.739 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.087 5.968 -1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.828 5.602 2.346 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.727 7.829 -1.157 1.00 0.00 H new ATOM 0 HH TYR A 23 0.459 8.587 0.454 1.00 0.00 H new ATOM 394 N GLU A 24 5.836 1.201 -0.244 1.00 0.00 N ATOM 395 CA GLU A 24 6.638 0.177 -0.860 1.00 0.00 C ATOM 396 C GLU A 24 5.801 -1.079 -0.998 1.00 0.00 C ATOM 397 O GLU A 24 5.483 -1.722 -0.003 1.00 0.00 O ATOM 398 CB GLU A 24 7.854 -0.119 0.017 1.00 0.00 C ATOM 399 CG GLU A 24 8.888 -1.016 -0.632 1.00 0.00 C ATOM 400 CD GLU A 24 9.562 -0.340 -1.791 1.00 0.00 C ATOM 401 OE1 GLU A 24 10.538 0.383 -1.564 1.00 0.00 O ATOM 402 OE2 GLU A 24 9.131 -0.515 -2.941 1.00 0.00 O ATOM 0 H GLU A 24 5.346 0.905 0.600 1.00 0.00 H new ATOM 0 HA GLU A 24 6.976 0.512 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.328 0.824 0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.515 -0.585 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.636 -1.303 0.107 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.410 -1.934 -0.974 1.00 0.00 H new ATOM 409 N VAL A 25 5.434 -1.421 -2.198 1.00 0.00 N ATOM 410 CA VAL A 25 4.630 -2.594 -2.421 1.00 0.00 C ATOM 411 C VAL A 25 5.503 -3.766 -2.850 1.00 0.00 C ATOM 412 O VAL A 25 6.041 -3.806 -3.953 1.00 0.00 O ATOM 413 CB VAL A 25 3.425 -2.335 -3.393 1.00 0.00 C ATOM 414 CG1 VAL A 25 3.871 -1.725 -4.707 1.00 0.00 C ATOM 415 CG2 VAL A 25 2.621 -3.608 -3.628 1.00 0.00 C ATOM 0 H VAL A 25 5.678 -0.904 -3.043 1.00 0.00 H new ATOM 0 HA VAL A 25 4.167 -2.862 -1.471 1.00 0.00 H new ATOM 0 HB VAL A 25 2.776 -1.608 -2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.003 -1.564 -5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.364 -0.771 -4.517 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.568 -2.400 -5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.794 -3.396 -4.305 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.265 -4.369 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.229 -3.971 -2.678 1.00 0.00 H new ATOM 425 N HIS A 26 5.680 -4.675 -1.950 1.00 0.00 N ATOM 426 CA HIS A 26 6.517 -5.817 -2.158 1.00 0.00 C ATOM 427 C HIS A 26 5.608 -7.030 -2.313 1.00 0.00 C ATOM 428 O HIS A 26 4.713 -7.231 -1.511 1.00 0.00 O ATOM 429 CB HIS A 26 7.429 -5.962 -0.933 1.00 0.00 C ATOM 430 CG HIS A 26 8.561 -6.920 -1.083 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.558 -8.195 -0.582 1.00 0.00 N ATOM 432 CD2 HIS A 26 9.778 -6.740 -1.647 1.00 0.00 C ATOM 433 CE1 HIS A 26 9.747 -8.745 -0.840 1.00 0.00 C ATOM 434 NE2 HIS A 26 10.529 -7.897 -1.487 1.00 0.00 N ATOM 0 H HIS A 26 5.240 -4.647 -1.030 1.00 0.00 H new ATOM 0 HA HIS A 26 7.138 -5.719 -3.049 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.837 -4.981 -0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.821 -6.276 -0.085 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.112 -5.840 -2.142 1.00 0.00 H new ATOM 0 HE1 HIS A 26 10.032 -9.748 -0.558 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.485 -8.059 -1.803 1.00 0.00 H new ATOM 442 N CYS A 27 5.802 -7.802 -3.325 1.00 0.00 N ATOM 443 CA CYS A 27 4.930 -8.925 -3.576 1.00 0.00 C ATOM 444 C CYS A 27 5.641 -10.221 -3.264 1.00 0.00 C ATOM 445 O CYS A 27 5.459 -10.753 -2.147 1.00 0.00 O ATOM 446 CB CYS A 27 4.411 -8.895 -5.015 1.00 0.00 C ATOM 447 SG CYS A 27 3.446 -7.387 -5.427 1.00 0.00 S ATOM 448 OXT CYS A 27 6.437 -10.686 -4.095 1.00 0.00 O ATOM 0 H CYS A 27 6.556 -7.686 -4.002 1.00 0.00 H new ATOM 0 HA CYS A 27 4.065 -8.854 -2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.257 -8.971 -5.698 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.786 -9.772 -5.184 1.00 0.00 H new