USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 4 THR OG1 : rot 180:sc= -2.41! USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0.133 X(o=0.13,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -53:sc= 0.0251 USER MOD ----------------------------------------------------------------- ATOM 41 N THR A 4 -12.858 1.217 5.013 1.00 0.00 N ATOM 42 CA THR A 4 -11.601 1.440 4.240 1.00 0.00 C ATOM 43 C THR A 4 -11.219 0.152 3.516 1.00 0.00 C ATOM 44 O THR A 4 -10.057 -0.165 3.353 1.00 0.00 O ATOM 45 CB THR A 4 -10.471 1.859 5.188 1.00 0.00 C ATOM 46 OG1 THR A 4 -9.248 1.908 4.469 1.00 0.00 O ATOM 47 CG2 THR A 4 -10.352 0.853 6.333 1.00 0.00 C ATOM 0 HA THR A 4 -11.761 2.234 3.510 1.00 0.00 H new ATOM 0 HB THR A 4 -10.693 2.843 5.600 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.524 2.177 5.073 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.547 1.157 7.002 1.00 0.00 H new ATOM 0 HG22 THR A 4 -11.291 0.819 6.886 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.133 -0.135 5.928 1.00 0.00 H new ATOM 55 N ILE A 5 -12.196 -0.592 3.083 1.00 0.00 N ATOM 56 CA ILE A 5 -11.906 -1.867 2.368 1.00 0.00 C ATOM 57 C ILE A 5 -11.189 -1.570 1.048 1.00 0.00 C ATOM 58 O ILE A 5 -10.595 -2.441 0.445 1.00 0.00 O ATOM 59 CB ILE A 5 -13.217 -2.598 2.080 1.00 0.00 C ATOM 60 CG1 ILE A 5 -14.034 -2.704 3.371 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.915 -4.002 1.554 1.00 0.00 C ATOM 62 CD1 ILE A 5 -15.266 -1.803 3.271 1.00 0.00 C ATOM 0 H ILE A 5 -13.186 -0.373 3.193 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.267 -2.492 2.992 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.785 -2.044 1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.339 -3.737 3.537 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -13.424 -2.410 4.225 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.850 -4.523 1.349 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -12.331 -3.929 0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.348 -4.556 2.302 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.847 -1.878 4.190 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.950 -0.770 3.125 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -15.879 -2.118 2.427 1.00 0.00 H new ATOM 74 N LYS A 6 -11.240 -0.347 0.591 1.00 0.00 N ATOM 75 CA LYS A 6 -10.559 -0.005 -0.691 1.00 0.00 C ATOM 76 C LYS A 6 -9.443 1.008 -0.427 1.00 0.00 C ATOM 77 O LYS A 6 -8.442 1.035 -1.117 1.00 0.00 O ATOM 78 CB LYS A 6 -11.574 0.598 -1.665 1.00 0.00 C ATOM 79 CG LYS A 6 -11.239 0.153 -3.091 1.00 0.00 C ATOM 80 CD LYS A 6 -12.309 0.670 -4.055 1.00 0.00 C ATOM 81 CE LYS A 6 -12.583 -0.388 -5.126 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.597 0.228 -6.028 1.00 0.00 N ATOM 0 H LYS A 6 -11.722 0.427 1.048 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.132 -0.910 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.582 0.279 -1.400 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.556 1.686 -1.598 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.260 0.534 -3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.186 -0.935 -3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -13.225 0.898 -3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.977 1.597 -4.521 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.674 -0.643 -5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.958 -1.310 -4.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.836 -0.439 -6.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -14.454 0.454 -5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.210 1.100 -6.441 1.00 0.00 H new ATOM 96 N GLU A 7 -9.603 1.841 0.565 1.00 0.00 N ATOM 97 CA GLU A 7 -8.550 2.850 0.867 1.00 0.00 C ATOM 98 C GLU A 7 -7.403 2.182 1.630 1.00 0.00 C ATOM 99 O GLU A 7 -6.275 2.633 1.591 1.00 0.00 O ATOM 100 CB GLU A 7 -9.145 3.969 1.724 1.00 0.00 C ATOM 101 CG GLU A 7 -9.300 5.234 0.878 1.00 0.00 C ATOM 102 CD GLU A 7 -8.064 6.120 1.052 1.00 0.00 C ATOM 103 OE1 GLU A 7 -7.059 5.830 0.424 1.00 0.00 O ATOM 104 OE2 GLU A 7 -8.144 7.073 1.809 1.00 0.00 O ATOM 0 H GLU A 7 -10.417 1.866 1.179 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.172 3.267 -0.066 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.113 3.663 2.119 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.500 4.168 2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -9.426 4.969 -0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.196 5.778 1.179 1.00 0.00 H new ATOM 111 N ASN A 8 -7.680 1.111 2.322 1.00 0.00 N ATOM 112 CA ASN A 8 -6.605 0.419 3.086 1.00 0.00 C ATOM 113 C ASN A 8 -5.832 -0.511 2.150 1.00 0.00 C ATOM 114 O ASN A 8 -4.675 -0.806 2.371 1.00 0.00 O ATOM 115 CB ASN A 8 -7.230 -0.399 4.217 1.00 0.00 C ATOM 116 CG ASN A 8 -6.205 -0.595 5.337 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.375 -0.089 6.427 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.140 -1.315 5.111 1.00 0.00 N ATOM 0 H ASN A 8 -8.604 0.686 2.391 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.924 1.159 3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.113 0.111 4.603 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.561 -1.367 3.840 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.451 -1.452 5.850 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.997 -1.740 4.195 1.00 0.00 H new ATOM 125 N ILE A 9 -6.462 -0.977 1.105 1.00 0.00 N ATOM 126 CA ILE A 9 -5.759 -1.888 0.159 1.00 0.00 C ATOM 127 C ILE A 9 -4.999 -1.060 -0.878 1.00 0.00 C ATOM 128 O ILE A 9 -3.839 -1.298 -1.145 1.00 0.00 O ATOM 129 CB ILE A 9 -6.779 -2.777 -0.555 1.00 0.00 C ATOM 130 CG1 ILE A 9 -7.747 -3.369 0.472 1.00 0.00 C ATOM 131 CG2 ILE A 9 -6.048 -3.910 -1.279 1.00 0.00 C ATOM 132 CD1 ILE A 9 -6.963 -4.187 1.499 1.00 0.00 C ATOM 0 H ILE A 9 -7.431 -0.766 0.867 1.00 0.00 H new ATOM 0 HA ILE A 9 -5.059 -2.512 0.715 1.00 0.00 H new ATOM 0 HB ILE A 9 -7.336 -2.182 -1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.298 -2.571 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.482 -4.000 -0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.774 -4.544 -1.788 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.358 -3.489 -2.010 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.491 -4.505 -0.555 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.652 -4.609 2.231 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.432 -4.994 0.993 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.245 -3.542 2.006 1.00 0.00 H new ATOM 144 N ILE A 10 -5.644 -0.090 -1.465 1.00 0.00 N ATOM 145 CA ILE A 10 -4.952 0.745 -2.485 1.00 0.00 C ATOM 146 C ILE A 10 -3.593 1.186 -1.934 1.00 0.00 C ATOM 147 O ILE A 10 -2.634 1.340 -2.663 1.00 0.00 O ATOM 148 CB ILE A 10 -5.835 1.952 -2.838 1.00 0.00 C ATOM 149 CG1 ILE A 10 -5.803 2.137 -4.354 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.343 3.233 -2.150 1.00 0.00 C ATOM 151 CD1 ILE A 10 -4.419 2.627 -4.782 1.00 0.00 C ATOM 0 H ILE A 10 -6.616 0.159 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.782 0.172 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.850 1.763 -2.489 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.036 1.195 -4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.564 2.855 -4.659 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.992 4.065 -2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.364 3.096 -1.069 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.323 3.448 -2.469 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.398 2.758 -5.864 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.204 3.579 -4.297 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.667 1.893 -4.491 1.00 0.00 H new ATOM 163 N GLY A 11 -3.504 1.380 -0.646 1.00 0.00 N ATOM 164 CA GLY A 11 -2.208 1.800 -0.044 1.00 0.00 C ATOM 165 C GLY A 11 -1.268 0.596 0.001 1.00 0.00 C ATOM 166 O GLY A 11 -0.061 0.733 -0.031 1.00 0.00 O ATOM 0 H GLY A 11 -4.273 1.266 0.014 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.763 2.604 -0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.368 2.190 0.961 1.00 0.00 H new ATOM 170 N VAL A 12 -1.816 -0.588 0.072 1.00 0.00 N ATOM 171 CA VAL A 12 -0.961 -1.807 0.115 1.00 0.00 C ATOM 172 C VAL A 12 -0.029 -1.809 -1.098 1.00 0.00 C ATOM 173 O VAL A 12 1.048 -2.370 -1.066 1.00 0.00 O ATOM 174 CB VAL A 12 -1.850 -3.051 0.079 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.990 -4.288 -0.179 1.00 0.00 C ATOM 176 CG2 VAL A 12 -2.571 -3.204 1.421 1.00 0.00 C ATOM 0 H VAL A 12 -2.821 -0.762 0.102 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.370 -1.811 1.031 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.585 -2.946 -0.719 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.625 -5.174 -0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.477 -4.182 -1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.254 -4.392 0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.204 -4.091 1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.836 -3.307 2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.187 -2.324 1.606 1.00 0.00 H new ATOM 186 N SER A 13 -0.436 -1.184 -2.168 1.00 0.00 N ATOM 187 CA SER A 13 0.424 -1.146 -3.383 1.00 0.00 C ATOM 188 C SER A 13 1.005 0.260 -3.554 1.00 0.00 C ATOM 189 O SER A 13 1.802 0.509 -4.436 1.00 0.00 O ATOM 190 CB SER A 13 -0.413 -1.504 -4.612 1.00 0.00 C ATOM 191 OG SER A 13 0.280 -2.476 -5.385 1.00 0.00 O ATOM 0 H SER A 13 -1.328 -0.697 -2.253 1.00 0.00 H new ATOM 0 HA SER A 13 1.237 -1.864 -3.275 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.384 -1.892 -4.305 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.601 -0.613 -5.211 1.00 0.00 H new ATOM 0 HG SER A 13 -0.254 -2.709 -6.173 1.00 0.00 H new ATOM 197 N TYR A 14 0.611 1.183 -2.718 1.00 0.00 N ATOM 198 CA TYR A 14 1.141 2.570 -2.840 1.00 0.00 C ATOM 199 C TYR A 14 2.256 2.788 -1.812 1.00 0.00 C ATOM 200 O TYR A 14 3.084 3.664 -1.960 1.00 0.00 O ATOM 201 CB TYR A 14 0.011 3.570 -2.592 1.00 0.00 C ATOM 202 CG TYR A 14 -0.319 4.281 -3.884 1.00 0.00 C ATOM 203 CD1 TYR A 14 -0.334 3.569 -5.089 1.00 0.00 C ATOM 204 CD2 TYR A 14 -0.607 5.651 -3.876 1.00 0.00 C ATOM 205 CE1 TYR A 14 -0.638 4.227 -6.287 1.00 0.00 C ATOM 206 CE2 TYR A 14 -0.910 6.309 -5.074 1.00 0.00 C ATOM 207 CZ TYR A 14 -0.925 5.597 -6.280 1.00 0.00 C ATOM 208 OH TYR A 14 -1.224 6.244 -7.460 1.00 0.00 O ATOM 0 H TYR A 14 -0.053 1.036 -1.958 1.00 0.00 H new ATOM 0 HA TYR A 14 1.543 2.718 -3.842 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.871 3.053 -2.212 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.309 4.292 -1.832 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.111 2.512 -5.095 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.595 6.200 -2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.651 3.677 -7.217 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.132 7.366 -5.068 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.399 7.191 -7.279 1.00 0.00 H new ATOM 218 N ASP A 15 2.286 1.997 -0.775 1.00 0.00 N ATOM 219 CA ASP A 15 3.351 2.162 0.256 1.00 0.00 C ATOM 220 C ASP A 15 4.504 1.201 -0.045 1.00 0.00 C ATOM 221 O ASP A 15 5.660 1.571 0.005 1.00 0.00 O ATOM 222 CB ASP A 15 2.777 1.853 1.642 1.00 0.00 C ATOM 223 CG ASP A 15 2.516 0.351 1.766 1.00 0.00 C ATOM 224 OD1 ASP A 15 3.472 -0.382 1.961 1.00 0.00 O ATOM 225 OD2 ASP A 15 1.366 -0.041 1.665 1.00 0.00 O ATOM 0 H ASP A 15 1.621 1.245 -0.596 1.00 0.00 H new ATOM 0 HA ASP A 15 3.717 3.188 0.237 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.474 2.176 2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.851 2.407 1.795 1.00 0.00 H new ATOM 230 N GLU A 16 4.201 -0.028 -0.365 1.00 0.00 N ATOM 231 CA GLU A 16 5.283 -1.004 -0.672 1.00 0.00 C ATOM 232 C GLU A 16 6.140 -0.458 -1.814 1.00 0.00 C ATOM 233 O GLU A 16 7.355 -0.482 -1.756 1.00 0.00 O ATOM 234 CB GLU A 16 4.660 -2.338 -1.086 1.00 0.00 C ATOM 235 CG GLU A 16 5.061 -3.422 -0.083 1.00 0.00 C ATOM 236 CD GLU A 16 3.922 -3.642 0.915 1.00 0.00 C ATOM 237 OE1 GLU A 16 3.460 -2.666 1.481 1.00 0.00 O ATOM 238 OE2 GLU A 16 3.533 -4.784 1.096 1.00 0.00 O ATOM 0 H GLU A 16 3.252 -0.397 -0.427 1.00 0.00 H new ATOM 0 HA GLU A 16 5.906 -1.156 0.210 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.574 -2.248 -1.125 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.994 -2.612 -2.087 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.285 -4.352 -0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.968 -3.127 0.444 1.00 0.00 H new ATOM 245 N TYR A 17 5.522 0.049 -2.847 1.00 0.00 N ATOM 246 CA TYR A 17 6.309 0.609 -3.977 1.00 0.00 C ATOM 247 C TYR A 17 7.177 1.745 -3.430 1.00 0.00 C ATOM 248 O TYR A 17 8.386 1.733 -3.540 1.00 0.00 O ATOM 249 CB TYR A 17 5.342 1.113 -5.070 1.00 0.00 C ATOM 250 CG TYR A 17 5.329 2.624 -5.143 1.00 0.00 C ATOM 251 CD1 TYR A 17 6.440 3.309 -5.648 1.00 0.00 C ATOM 252 CD2 TYR A 17 4.209 3.334 -4.702 1.00 0.00 C ATOM 253 CE1 TYR A 17 6.428 4.709 -5.714 1.00 0.00 C ATOM 254 CE2 TYR A 17 4.196 4.733 -4.767 1.00 0.00 C ATOM 255 CZ TYR A 17 5.305 5.420 -5.275 1.00 0.00 C ATOM 256 OH TYR A 17 5.293 6.799 -5.342 1.00 0.00 O ATOM 0 H TYR A 17 4.509 0.098 -2.955 1.00 0.00 H new ATOM 0 HA TYR A 17 6.953 -0.148 -4.425 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.637 0.703 -6.036 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.336 0.749 -4.863 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.306 2.759 -5.987 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.353 2.804 -4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.285 5.239 -6.103 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.331 5.282 -4.425 1.00 0.00 H new ATOM 0 HH TYR A 17 4.439 7.136 -4.999 1.00 0.00 H new ATOM 266 N ARG A 18 6.556 2.718 -2.819 1.00 0.00 N ATOM 267 CA ARG A 18 7.333 3.846 -2.238 1.00 0.00 C ATOM 268 C ARG A 18 8.401 3.261 -1.317 1.00 0.00 C ATOM 269 O ARG A 18 9.392 3.890 -1.011 1.00 0.00 O ATOM 270 CB ARG A 18 6.396 4.753 -1.436 1.00 0.00 C ATOM 271 CG ARG A 18 6.582 6.205 -1.884 1.00 0.00 C ATOM 272 CD ARG A 18 6.964 7.069 -0.680 1.00 0.00 C ATOM 273 NE ARG A 18 8.290 7.703 -0.925 1.00 0.00 N ATOM 274 CZ ARG A 18 8.424 8.996 -0.814 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.154 9.770 -1.828 1.00 0.00 N ATOM 276 NH2 ARG A 18 8.828 9.516 0.312 1.00 0.00 N ATOM 0 H ARG A 18 5.545 2.779 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 18 7.799 4.435 -3.028 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.361 4.446 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.607 4.660 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.358 6.264 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.662 6.578 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.207 7.836 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.002 6.458 0.222 1.00 0.00 H new ATOM 0 HE ARG A 18 9.092 7.127 -1.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.838 9.365 -2.709 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.259 10.781 -1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.039 8.912 1.106 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.933 10.527 0.398 1.00 0.00 H new ATOM 290 N TYR A 19 8.194 2.049 -0.878 1.00 0.00 N ATOM 291 CA TYR A 19 9.170 1.386 0.017 1.00 0.00 C ATOM 292 C TYR A 19 10.186 0.610 -0.825 1.00 0.00 C ATOM 293 O TYR A 19 11.206 0.167 -0.337 1.00 0.00 O ATOM 294 CB TYR A 19 8.403 0.409 0.901 1.00 0.00 C ATOM 295 CG TYR A 19 8.019 1.081 2.195 1.00 0.00 C ATOM 296 CD1 TYR A 19 7.918 2.478 2.260 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.762 0.307 3.330 1.00 0.00 C ATOM 298 CE1 TYR A 19 7.559 3.096 3.463 1.00 0.00 C ATOM 299 CE2 TYR A 19 7.404 0.926 4.534 1.00 0.00 C ATOM 300 CZ TYR A 19 7.303 2.320 4.599 1.00 0.00 C ATOM 301 OH TYR A 19 6.948 2.929 5.786 1.00 0.00 O ATOM 0 H TYR A 19 7.375 1.486 -1.109 1.00 0.00 H new ATOM 0 HA TYR A 19 9.696 2.124 0.623 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.510 0.061 0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.016 -0.469 1.105 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.117 3.076 1.383 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.840 -0.769 3.278 1.00 0.00 H new ATOM 0 HE1 TYR A 19 7.479 4.172 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.206 0.328 5.411 1.00 0.00 H new ATOM 0 HH TYR A 19 6.805 2.246 6.474 1.00 0.00 H new ATOM 311 N ARG A 20 9.904 0.433 -2.086 1.00 0.00 N ATOM 312 CA ARG A 20 10.833 -0.327 -2.969 1.00 0.00 C ATOM 313 C ARG A 20 12.097 0.494 -3.246 1.00 0.00 C ATOM 314 O ARG A 20 13.168 -0.051 -3.423 1.00 0.00 O ATOM 315 CB ARG A 20 10.126 -0.631 -4.292 1.00 0.00 C ATOM 316 CG ARG A 20 11.024 -1.509 -5.162 1.00 0.00 C ATOM 317 CD ARG A 20 11.164 -0.882 -6.548 1.00 0.00 C ATOM 318 NE ARG A 20 11.776 -1.871 -7.480 1.00 0.00 N ATOM 319 CZ ARG A 20 11.480 -1.840 -8.751 1.00 0.00 C ATOM 320 NH1 ARG A 20 11.867 -0.833 -9.486 1.00 0.00 N ATOM 321 NH2 ARG A 20 10.797 -2.814 -9.285 1.00 0.00 N ATOM 0 H ARG A 20 9.064 0.785 -2.546 1.00 0.00 H new ATOM 0 HA ARG A 20 11.118 -1.255 -2.473 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.179 -1.137 -4.102 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.893 0.297 -4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.005 -1.615 -4.699 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.601 -2.510 -5.245 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.187 -0.572 -6.919 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.783 0.014 -6.493 1.00 0.00 H new ATOM 0 HE ARG A 20 12.426 -2.572 -7.125 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.400 -0.071 -9.067 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.636 -0.808 -10.479 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.494 -3.600 -8.710 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.566 -2.790 -10.278 1.00 0.00 H new ATOM 335 N SER A 21 11.988 1.793 -3.291 1.00 0.00 N ATOM 336 CA SER A 21 13.196 2.623 -3.568 1.00 0.00 C ATOM 337 C SER A 21 13.801 3.110 -2.254 1.00 0.00 C ATOM 338 O SER A 21 14.469 4.124 -2.202 1.00 0.00 O ATOM 339 CB SER A 21 12.808 3.825 -4.430 1.00 0.00 C ATOM 340 OG SER A 21 13.955 4.293 -5.126 1.00 0.00 O ATOM 0 H SER A 21 11.122 2.313 -3.149 1.00 0.00 H new ATOM 0 HA SER A 21 13.931 2.019 -4.100 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.029 3.543 -5.138 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.399 4.619 -3.805 1.00 0.00 H new ATOM 0 HG SER A 21 14.678 4.464 -4.487 1.00 0.00 H new ATOM 346 N VAL A 22 13.554 2.408 -1.189 1.00 0.00 N ATOM 347 CA VAL A 22 14.084 2.829 0.123 1.00 0.00 C ATOM 348 C VAL A 22 14.330 1.591 0.995 1.00 0.00 C ATOM 349 O VAL A 22 15.315 1.504 1.701 1.00 0.00 O ATOM 350 CB VAL A 22 13.040 3.745 0.759 1.00 0.00 C ATOM 351 CG1 VAL A 22 11.644 3.314 0.310 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.130 3.684 2.285 1.00 0.00 C ATOM 0 H VAL A 22 13.001 1.551 -1.176 1.00 0.00 H new ATOM 0 HA VAL A 22 15.031 3.358 0.020 1.00 0.00 H new ATOM 0 HB VAL A 22 13.230 4.770 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 22 10.898 3.967 0.763 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.574 3.382 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 22 11.463 2.285 0.622 1.00 0.00 H new ATOM 0 HG21 VAL A 22 12.379 4.343 2.720 1.00 0.00 H new ATOM 0 HG22 VAL A 22 12.954 2.662 2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 22 14.122 4.004 2.604 1.00 0.00 H new ATOM 362 N ILE A 23 13.442 0.636 0.951 1.00 0.00 N ATOM 363 CA ILE A 23 13.624 -0.590 1.777 1.00 0.00 C ATOM 364 C ILE A 23 13.945 -1.773 0.862 1.00 0.00 C ATOM 365 O ILE A 23 14.987 -2.389 0.969 1.00 0.00 O ATOM 366 CB ILE A 23 12.336 -0.876 2.554 1.00 0.00 C ATOM 367 CG1 ILE A 23 12.144 0.193 3.631 1.00 0.00 C ATOM 368 CG2 ILE A 23 12.431 -2.252 3.215 1.00 0.00 C ATOM 369 CD1 ILE A 23 10.660 0.546 3.744 1.00 0.00 C ATOM 0 H ILE A 23 12.598 0.652 0.378 1.00 0.00 H new ATOM 0 HA ILE A 23 14.444 -0.441 2.479 1.00 0.00 H new ATOM 0 HB ILE A 23 11.488 -0.861 1.869 1.00 0.00 H new ATOM 0 HG12 ILE A 23 12.516 -0.171 4.589 1.00 0.00 H new ATOM 0 HG13 ILE A 23 12.722 1.083 3.382 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.514 -2.454 3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 23 12.569 -3.015 2.449 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.279 -2.269 3.900 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.525 1.308 4.512 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.303 0.927 2.787 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.093 -0.345 4.013 1.00 0.00 H new