USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 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 TYR OH : rot 30:sc= -0.861 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.635 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0.04) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.454 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 11.079 -8.708 -2.773 1.00 0.00 N ATOM 26 CA PRO A 2 9.756 -8.539 -2.123 1.00 0.00 C ATOM 27 C PRO A 2 9.147 -7.188 -2.504 1.00 0.00 C ATOM 28 O PRO A 2 9.760 -6.396 -3.196 1.00 0.00 O ATOM 29 CB PRO A 2 10.076 -8.589 -0.631 1.00 0.00 C ATOM 30 CG PRO A 2 11.506 -8.167 -0.527 1.00 0.00 C ATOM 31 CD PRO A 2 12.184 -8.583 -1.806 1.00 0.00 C ATOM 0 HA PRO A 2 9.032 -9.297 -2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.426 -7.922 -0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.930 -9.592 -0.230 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.580 -7.089 -0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.985 -8.636 0.333 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.915 -7.842 -2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.718 -9.526 -1.686 1.00 0.00 H new ATOM 39 N TYR A 3 7.947 -6.918 -2.056 1.00 0.00 N ATOM 40 CA TYR A 3 7.292 -5.623 -2.384 1.00 0.00 C ATOM 41 C TYR A 3 7.907 -4.506 -1.547 1.00 0.00 C ATOM 42 O TYR A 3 8.543 -4.757 -0.544 1.00 0.00 O ATOM 43 CB TYR A 3 5.816 -5.828 -2.042 1.00 0.00 C ATOM 44 CG TYR A 3 4.941 -5.253 -3.132 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.145 -5.620 -4.467 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.926 -4.355 -2.801 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.331 -5.085 -5.472 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.111 -3.819 -3.803 1.00 0.00 C ATOM 49 CZ TYR A 3 3.313 -4.183 -5.139 1.00 0.00 C ATOM 50 OH TYR A 3 2.510 -3.653 -6.128 1.00 0.00 O ATOM 0 H TYR A 3 7.392 -7.545 -1.474 1.00 0.00 H new ATOM 0 HA TYR A 3 7.420 -5.337 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.608 -6.891 -1.922 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.586 -5.348 -1.091 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.931 -6.316 -4.722 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.770 -4.074 -1.770 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.488 -5.367 -6.503 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.325 -3.124 -3.546 1.00 0.00 H new ATOM 0 HH TYR A 3 2.428 -4.296 -6.863 1.00 0.00 H new ATOM 60 N THR A 4 7.736 -3.274 -1.961 1.00 0.00 N ATOM 61 CA THR A 4 8.318 -2.128 -1.192 1.00 0.00 C ATOM 62 C THR A 4 7.844 -0.798 -1.801 1.00 0.00 C ATOM 63 O THR A 4 8.604 -0.096 -2.441 1.00 0.00 O ATOM 64 CB THR A 4 9.859 -2.248 -1.306 1.00 0.00 C ATOM 65 OG1 THR A 4 10.223 -3.260 -2.239 1.00 0.00 O ATOM 66 CG2 THR A 4 10.450 -2.583 0.064 1.00 0.00 C ATOM 0 H THR A 4 7.218 -3.012 -2.799 1.00 0.00 H new ATOM 0 HA THR A 4 8.002 -2.152 -0.149 1.00 0.00 H new ATOM 0 HB THR A 4 10.253 -1.294 -1.657 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.200 -3.317 -2.296 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.534 -2.667 -0.018 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.200 -1.792 0.771 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.038 -3.529 0.416 1.00 0.00 H new ATOM 74 N ALA A 5 6.592 -0.455 -1.613 1.00 0.00 N ATOM 75 CA ALA A 5 6.049 0.830 -2.181 1.00 0.00 C ATOM 76 C ALA A 5 6.984 2.013 -1.894 1.00 0.00 C ATOM 77 O ALA A 5 7.851 1.937 -1.043 1.00 0.00 O ATOM 78 CB ALA A 5 4.712 1.057 -1.470 1.00 0.00 C ATOM 0 H ALA A 5 5.916 -1.010 -1.088 1.00 0.00 H new ATOM 0 HA ALA A 5 5.947 0.761 -3.264 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.258 1.978 -1.835 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.045 0.219 -1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.880 1.136 -0.396 1.00 0.00 H new ATOM 84 N ARG A 6 6.805 3.103 -2.595 1.00 0.00 N ATOM 85 CA ARG A 6 7.661 4.293 -2.374 1.00 0.00 C ATOM 86 C ARG A 6 7.015 5.228 -1.347 1.00 0.00 C ATOM 87 O ARG A 6 7.018 6.434 -1.509 1.00 0.00 O ATOM 88 CB ARG A 6 7.749 4.977 -3.737 1.00 0.00 C ATOM 89 CG ARG A 6 8.917 4.394 -4.530 1.00 0.00 C ATOM 90 CD ARG A 6 9.384 5.421 -5.562 1.00 0.00 C ATOM 91 NE ARG A 6 10.419 6.236 -4.861 1.00 0.00 N ATOM 92 CZ ARG A 6 10.731 7.453 -5.264 1.00 0.00 C ATOM 93 NH1 ARG A 6 10.162 7.999 -6.314 1.00 0.00 N ATOM 94 NH2 ARG A 6 11.634 8.127 -4.606 1.00 0.00 N ATOM 0 H ARG A 6 6.093 3.214 -3.317 1.00 0.00 H new ATOM 0 HA ARG A 6 8.644 4.026 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.818 4.837 -4.286 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.884 6.051 -3.608 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.736 4.137 -3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.611 3.473 -5.027 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.798 4.933 -6.444 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.556 6.043 -5.901 1.00 0.00 H new ATOM 0 HE ARG A 6 10.897 5.843 -4.050 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.459 7.480 -6.841 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.423 8.942 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.088 7.712 -3.792 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.886 9.069 -4.905 1.00 0.00 H new ATOM 108 N ILE A 7 6.458 4.680 -0.293 1.00 0.00 N ATOM 109 CA ILE A 7 5.809 5.539 0.741 1.00 0.00 C ATOM 110 C ILE A 7 6.587 5.493 2.059 1.00 0.00 C ATOM 111 O ILE A 7 6.736 6.495 2.734 1.00 0.00 O ATOM 112 CB ILE A 7 4.389 4.977 0.932 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.622 5.884 1.910 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.445 3.551 1.494 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.229 5.308 2.197 1.00 0.00 C ATOM 0 H ILE A 7 6.426 3.678 -0.107 1.00 0.00 H new ATOM 0 HA ILE A 7 5.787 6.583 0.427 1.00 0.00 H new ATOM 0 HB ILE A 7 3.883 4.950 -0.033 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.181 5.980 2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.528 6.885 1.489 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.432 3.170 1.622 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.989 2.908 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.954 3.559 2.458 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.701 5.962 2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.666 5.236 1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.329 4.316 2.638 1.00 0.00 H new ATOM 127 N LYS A 8 7.049 4.332 2.446 1.00 0.00 N ATOM 128 CA LYS A 8 7.779 4.214 3.744 1.00 0.00 C ATOM 129 C LYS A 8 8.729 3.009 3.770 1.00 0.00 C ATOM 130 O LYS A 8 9.232 2.651 4.819 1.00 0.00 O ATOM 131 CB LYS A 8 6.656 3.994 4.756 1.00 0.00 C ATOM 132 CG LYS A 8 7.228 3.953 6.184 1.00 0.00 C ATOM 133 CD LYS A 8 7.115 2.533 6.758 1.00 0.00 C ATOM 134 CE LYS A 8 6.542 2.590 8.179 1.00 0.00 C ATOM 135 NZ LYS A 8 7.725 2.767 9.066 1.00 0.00 N ATOM 0 H LYS A 8 6.953 3.463 1.921 1.00 0.00 H new ATOM 0 HA LYS A 8 8.401 5.088 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.921 4.794 4.674 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.137 3.061 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.271 4.268 6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.689 4.655 6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.473 1.924 6.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.096 2.057 6.770 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.840 3.416 8.288 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.999 1.677 8.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.412 2.815 10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.373 1.962 8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.218 3.648 8.816 1.00 0.00 H new ATOM 149 N GLY A 9 8.954 2.353 2.653 1.00 0.00 N ATOM 150 CA GLY A 9 9.836 1.151 2.666 1.00 0.00 C ATOM 151 C GLY A 9 9.198 0.097 3.577 1.00 0.00 C ATOM 152 O GLY A 9 9.869 -0.760 4.121 1.00 0.00 O ATOM 0 H GLY A 9 8.566 2.600 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.957 0.758 1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.830 1.413 3.027 1.00 0.00 H new ATOM 156 N ARG A 10 7.895 0.169 3.755 1.00 0.00 N ATOM 157 CA ARG A 10 7.191 -0.806 4.634 1.00 0.00 C ATOM 158 C ARG A 10 7.449 -2.242 4.134 1.00 0.00 C ATOM 159 O ARG A 10 7.363 -3.189 4.891 1.00 0.00 O ATOM 160 CB ARG A 10 5.687 -0.392 4.560 1.00 0.00 C ATOM 161 CG ARG A 10 4.745 -1.604 4.671 1.00 0.00 C ATOM 162 CD ARG A 10 3.443 -1.190 5.369 1.00 0.00 C ATOM 163 NE ARG A 10 3.440 -1.924 6.675 1.00 0.00 N ATOM 164 CZ ARG A 10 2.358 -1.984 7.425 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.237 -1.401 7.065 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.402 -2.638 8.552 1.00 0.00 N ATOM 0 H ARG A 10 7.292 0.869 3.323 1.00 0.00 H new ATOM 0 HA ARG A 10 7.538 -0.794 5.667 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.466 0.313 5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.500 0.126 3.619 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.527 -1.998 3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.230 -2.403 5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.406 -0.112 5.524 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.573 -1.455 4.768 1.00 0.00 H new ATOM 0 HE ARG A 10 4.293 -2.387 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.189 -0.886 6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.414 -1.463 7.665 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.266 -3.095 8.843 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.572 -2.693 9.143 1.00 0.00 H new ATOM 180 N THR A 11 7.738 -2.393 2.854 1.00 0.00 N ATOM 181 CA THR A 11 7.993 -3.741 2.215 1.00 0.00 C ATOM 182 C THR A 11 6.664 -4.433 1.843 1.00 0.00 C ATOM 183 O THR A 11 6.592 -5.181 0.892 1.00 0.00 O ATOM 184 CB THR A 11 8.885 -4.572 3.185 1.00 0.00 C ATOM 185 OG1 THR A 11 9.925 -5.191 2.441 1.00 0.00 O ATOM 186 CG2 THR A 11 8.079 -5.655 3.914 1.00 0.00 C ATOM 0 H THR A 11 7.810 -1.611 2.203 1.00 0.00 H new ATOM 0 HA THR A 11 8.529 -3.634 1.272 1.00 0.00 H new ATOM 0 HB THR A 11 9.293 -3.893 3.934 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.492 -5.715 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.738 -6.212 4.581 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.285 -5.188 4.496 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.641 -6.336 3.184 1.00 0.00 H new ATOM 194 N PHE A 12 5.613 -4.136 2.562 1.00 0.00 N ATOM 195 CA PHE A 12 4.262 -4.694 2.267 1.00 0.00 C ATOM 196 C PHE A 12 4.258 -6.221 2.194 1.00 0.00 C ATOM 197 O PHE A 12 4.863 -6.824 1.329 1.00 0.00 O ATOM 198 CB PHE A 12 3.901 -4.070 0.926 1.00 0.00 C ATOM 199 CG PHE A 12 3.786 -2.583 1.114 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.941 -1.788 1.133 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.536 -2.006 1.294 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.833 -0.410 1.334 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.429 -0.634 1.490 1.00 0.00 C ATOM 204 CZ PHE A 12 3.580 0.166 1.510 1.00 0.00 C ATOM 0 H PHE A 12 5.638 -3.510 3.367 1.00 0.00 H new ATOM 0 HA PHE A 12 3.544 -4.463 3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.663 -4.301 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.961 -4.480 0.557 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.912 -2.240 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.649 -2.622 1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.720 0.206 1.353 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.457 -0.183 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.493 1.232 1.662 1.00 0.00 H new ATOM 214 N SER A 13 3.538 -6.855 3.090 1.00 0.00 N ATOM 215 CA SER A 13 3.452 -8.352 3.075 1.00 0.00 C ATOM 216 C SER A 13 3.010 -8.829 1.687 1.00 0.00 C ATOM 217 O SER A 13 3.346 -9.915 1.252 1.00 0.00 O ATOM 218 CB SER A 13 2.396 -8.706 4.122 1.00 0.00 C ATOM 219 OG SER A 13 2.565 -10.060 4.522 1.00 0.00 O ATOM 0 H SER A 13 3.006 -6.400 3.832 1.00 0.00 H new ATOM 0 HA SER A 13 4.409 -8.825 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.487 -8.046 4.985 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.397 -8.558 3.712 1.00 0.00 H new ATOM 0 HG SER A 13 1.890 -10.289 5.195 1.00 0.00 H new ATOM 225 N ASN A 14 2.273 -8.004 0.984 1.00 0.00 N ATOM 226 CA ASN A 14 1.817 -8.372 -0.383 1.00 0.00 C ATOM 227 C ASN A 14 1.283 -7.135 -1.104 1.00 0.00 C ATOM 228 O ASN A 14 1.079 -6.097 -0.503 1.00 0.00 O ATOM 229 CB ASN A 14 0.711 -9.403 -0.180 1.00 0.00 C ATOM 230 CG ASN A 14 0.859 -10.527 -1.208 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.757 -11.339 -1.113 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.007 -10.610 -2.194 1.00 0.00 N ATOM 0 H ASN A 14 1.968 -7.085 1.306 1.00 0.00 H new ATOM 0 HA ASN A 14 2.625 -8.773 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.762 -9.811 0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.265 -8.929 -0.283 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.096 -11.356 -2.884 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.748 -9.929 -2.275 1.00 0.00 H new ATOM 239 N GLU A 15 1.056 -7.241 -2.389 1.00 0.00 N ATOM 240 CA GLU A 15 0.534 -6.070 -3.155 1.00 0.00 C ATOM 241 C GLU A 15 -0.839 -5.664 -2.619 1.00 0.00 C ATOM 242 O GLU A 15 -1.229 -4.514 -2.688 1.00 0.00 O ATOM 243 CB GLU A 15 0.451 -6.534 -4.612 1.00 0.00 C ATOM 244 CG GLU A 15 -0.069 -5.392 -5.488 1.00 0.00 C ATOM 245 CD GLU A 15 -0.110 -5.847 -6.948 1.00 0.00 C ATOM 246 OE1 GLU A 15 0.894 -6.356 -7.418 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.145 -5.680 -7.571 1.00 0.00 O ATOM 0 H GLU A 15 1.209 -8.086 -2.939 1.00 0.00 H new ATOM 0 HA GLU A 15 1.176 -5.194 -3.061 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.434 -6.853 -4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.210 -7.397 -4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.065 -5.093 -5.161 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.575 -4.519 -5.386 1.00 0.00 H new ATOM 254 N LYS A 16 -1.560 -6.602 -2.071 1.00 0.00 N ATOM 255 CA LYS A 16 -2.902 -6.290 -1.503 1.00 0.00 C ATOM 256 C LYS A 16 -2.756 -5.270 -0.369 1.00 0.00 C ATOM 257 O LYS A 16 -3.644 -4.482 -0.108 1.00 0.00 O ATOM 258 CB LYS A 16 -3.436 -7.622 -0.963 1.00 0.00 C ATOM 259 CG LYS A 16 -4.885 -7.446 -0.483 1.00 0.00 C ATOM 260 CD LYS A 16 -5.838 -8.195 -1.422 1.00 0.00 C ATOM 261 CE LYS A 16 -6.979 -8.813 -0.609 1.00 0.00 C ATOM 262 NZ LYS A 16 -8.043 -9.114 -1.607 1.00 0.00 N ATOM 0 H LYS A 16 -1.275 -7.578 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.576 -5.860 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.391 -8.384 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.810 -7.968 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.989 -7.825 0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.143 -6.387 -0.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.240 -7.511 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.297 -8.974 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.653 -9.717 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.338 -8.124 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.860 -9.541 -1.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.338 -8.234 -2.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.675 -9.778 -2.318 1.00 0.00 H new ATOM 276 N GLU A 17 -1.629 -5.283 0.300 1.00 0.00 N ATOM 277 CA GLU A 17 -1.396 -4.318 1.417 1.00 0.00 C ATOM 278 C GLU A 17 -1.175 -2.916 0.862 1.00 0.00 C ATOM 279 O GLU A 17 -1.751 -1.956 1.338 1.00 0.00 O ATOM 280 CB GLU A 17 -0.120 -4.799 2.110 1.00 0.00 C ATOM 281 CG GLU A 17 -0.197 -4.472 3.602 1.00 0.00 C ATOM 282 CD GLU A 17 0.834 -5.308 4.362 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.727 -6.523 4.326 1.00 0.00 O ATOM 284 OE2 GLU A 17 1.714 -4.718 4.967 1.00 0.00 O ATOM 0 H GLU A 17 -0.857 -5.924 0.118 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.247 -4.276 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.001 -5.873 1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.751 -4.318 1.666 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.009 -3.410 3.762 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.198 -4.679 3.979 1.00 0.00 H new ATOM 291 N LEU A 18 -0.333 -2.786 -0.138 1.00 0.00 N ATOM 292 CA LEU A 18 -0.066 -1.435 -0.712 1.00 0.00 C ATOM 293 C LEU A 18 -1.371 -0.780 -1.152 1.00 0.00 C ATOM 294 O LEU A 18 -1.506 0.420 -1.106 1.00 0.00 O ATOM 295 CB LEU A 18 0.861 -1.646 -1.920 1.00 0.00 C ATOM 296 CG LEU A 18 2.123 -0.759 -1.803 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.885 -0.781 -3.137 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.755 0.701 -1.450 1.00 0.00 C ATOM 0 H LEU A 18 0.176 -3.554 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 18 0.396 -0.779 0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.152 -2.695 -1.982 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.327 -1.408 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 18 2.747 -1.157 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.775 -0.157 -3.058 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.179 -1.804 -3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.242 -0.398 -3.930 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.664 1.298 -1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.114 1.113 -2.229 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.227 0.723 -0.496 1.00 0.00 H new ATOM 310 N ARG A 19 -2.333 -1.566 -1.561 1.00 0.00 N ATOM 311 CA ARG A 19 -3.647 -0.990 -1.984 1.00 0.00 C ATOM 312 C ARG A 19 -4.297 -0.301 -0.784 1.00 0.00 C ATOM 313 O ARG A 19 -4.496 0.898 -0.771 1.00 0.00 O ATOM 314 CB ARG A 19 -4.482 -2.189 -2.425 1.00 0.00 C ATOM 315 CG ARG A 19 -4.170 -2.534 -3.888 1.00 0.00 C ATOM 316 CD ARG A 19 -5.408 -2.282 -4.750 1.00 0.00 C ATOM 317 NE ARG A 19 -5.052 -2.812 -6.102 1.00 0.00 N ATOM 318 CZ ARG A 19 -4.961 -4.108 -6.331 1.00 0.00 C ATOM 319 NH1 ARG A 19 -5.197 -4.992 -5.389 1.00 0.00 N ATOM 320 NH2 ARG A 19 -4.634 -4.522 -7.525 1.00 0.00 N ATOM 0 H ARG A 19 -2.267 -2.582 -1.621 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.551 -0.253 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.268 -3.046 -1.787 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.543 -1.965 -2.313 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.337 -1.929 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.864 -3.577 -3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.282 -2.791 -4.344 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.649 -1.220 -4.793 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.876 -2.157 -6.864 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.458 -4.682 -4.453 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.119 -5.988 -5.594 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.452 -3.846 -8.267 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.560 -5.521 -7.716 1.00 0.00 H new ATOM 334 N ASP A 20 -4.605 -1.062 0.234 1.00 0.00 N ATOM 335 CA ASP A 20 -5.220 -0.477 1.472 1.00 0.00 C ATOM 336 C ASP A 20 -4.302 0.610 2.032 1.00 0.00 C ATOM 337 O ASP A 20 -4.753 1.609 2.561 1.00 0.00 O ATOM 338 CB ASP A 20 -5.333 -1.659 2.447 1.00 0.00 C ATOM 339 CG ASP A 20 -5.910 -1.181 3.783 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.094 -0.889 3.823 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.158 -1.118 4.742 1.00 0.00 O ATOM 0 H ASP A 20 -4.457 -2.071 0.265 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.189 -0.013 1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.972 -2.433 2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.352 -2.107 2.604 1.00 0.00 H new ATOM 346 N PHE A 21 -3.021 0.424 1.889 1.00 0.00 N ATOM 347 CA PHE A 21 -2.052 1.447 2.377 1.00 0.00 C ATOM 348 C PHE A 21 -2.079 2.657 1.441 1.00 0.00 C ATOM 349 O PHE A 21 -1.826 3.775 1.843 1.00 0.00 O ATOM 350 CB PHE A 21 -0.691 0.758 2.313 1.00 0.00 C ATOM 351 CG PHE A 21 0.234 1.365 3.339 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.140 1.400 4.687 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.467 1.892 2.940 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.720 1.963 5.637 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.327 2.455 3.890 1.00 0.00 C ATOM 356 CZ PHE A 21 1.954 2.490 5.239 1.00 0.00 C ATOM 0 H PHE A 21 -2.600 -0.396 1.453 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.281 1.802 3.382 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.804 -0.310 2.498 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.265 0.866 1.316 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.092 0.993 4.994 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.755 1.864 1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.431 1.991 6.677 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.279 2.863 3.582 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.618 2.923 5.972 1.00 0.00 H new ATOM 366 N LEU A 22 -2.386 2.428 0.190 1.00 0.00 N ATOM 367 CA LEU A 22 -2.436 3.546 -0.798 1.00 0.00 C ATOM 368 C LEU A 22 -3.544 4.525 -0.412 1.00 0.00 C ATOM 369 O LEU A 22 -3.424 5.719 -0.611 1.00 0.00 O ATOM 370 CB LEU A 22 -2.737 2.883 -2.153 1.00 0.00 C ATOM 371 CG LEU A 22 -1.583 3.123 -3.146 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.238 2.639 -2.565 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.885 2.352 -4.434 1.00 0.00 C ATOM 0 H LEU A 22 -2.606 1.508 -0.191 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.505 4.112 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.887 1.812 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.664 3.284 -2.562 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.501 4.192 -3.343 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.557 2.821 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.023 3.182 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.297 1.572 -2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.078 2.510 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.969 1.289 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.823 2.708 -4.860 1.00 0.00 H new ATOM 385 N GLU A 23 -4.621 4.027 0.147 1.00 0.00 N ATOM 386 CA GLU A 23 -5.737 4.933 0.554 1.00 0.00 C ATOM 387 C GLU A 23 -5.244 5.877 1.646 1.00 0.00 C ATOM 388 O GLU A 23 -5.618 7.034 1.698 1.00 0.00 O ATOM 389 CB GLU A 23 -6.847 4.020 1.072 1.00 0.00 C ATOM 390 CG GLU A 23 -7.548 3.348 -0.111 1.00 0.00 C ATOM 391 CD GLU A 23 -8.600 2.367 0.410 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.226 1.452 1.126 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.762 2.545 0.082 1.00 0.00 O ATOM 0 H GLU A 23 -4.774 3.037 0.338 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.099 5.549 -0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.430 3.265 1.738 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.565 4.597 1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.019 4.100 -0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.820 2.823 -0.729 1.00 0.00 H new ATOM 400 N THR A 24 -4.358 5.400 2.478 1.00 0.00 N ATOM 401 CA THR A 24 -3.769 6.271 3.535 1.00 0.00 C ATOM 402 C THR A 24 -2.403 6.713 3.021 1.00 0.00 C ATOM 403 O THR A 24 -1.398 6.636 3.702 1.00 0.00 O ATOM 404 CB THR A 24 -3.650 5.395 4.792 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.060 6.154 5.837 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.781 4.164 4.506 1.00 0.00 C ATOM 0 H THR A 24 -4.015 4.439 2.471 1.00 0.00 H new ATOM 0 HA THR A 24 -4.361 7.156 3.768 1.00 0.00 H new ATOM 0 HB THR A 24 -4.645 5.063 5.087 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.260 6.609 5.500 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.707 3.554 5.406 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.233 3.577 3.706 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.785 4.485 4.202 1.00 0.00 H new ATOM 414 N PHE A 25 -2.378 7.130 1.785 1.00 0.00 N ATOM 415 CA PHE A 25 -1.114 7.537 1.132 1.00 0.00 C ATOM 416 C PHE A 25 -1.449 8.441 -0.056 1.00 0.00 C ATOM 417 O PHE A 25 -0.808 8.411 -1.085 1.00 0.00 O ATOM 418 CB PHE A 25 -0.537 6.197 0.677 1.00 0.00 C ATOM 419 CG PHE A 25 0.718 6.335 -0.170 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.528 7.482 -0.131 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.062 5.275 -1.006 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.672 7.557 -0.939 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.197 5.343 -1.811 1.00 0.00 C ATOM 424 CZ PHE A 25 3.005 6.487 -1.783 1.00 0.00 C ATOM 0 H PHE A 25 -3.204 7.205 1.191 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.422 8.095 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.309 5.592 1.554 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.294 5.659 0.106 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.270 8.304 0.520 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.442 4.391 -1.030 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.296 8.438 -0.911 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.453 4.515 -2.455 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.883 6.545 -2.410 1.00 0.00 H new