USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 169 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 1 LYS N :NH3+ 145:sc= 0.0178 (180deg=-0.121) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0945 X(o=-0.094,f=-0.44) USER MOD Single : A 9 GLN : amide:sc= -1.96 K(o=-2,f=-11!) USER MOD Single : A 12 SER OG : rot -69:sc= 0.425 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.11) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 28:sc= 0.578 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 3.540 0.326 -0.954 1.00 0.00 C ATOM 4 O LYS A 1 3.835 1.182 -0.122 1.00 0.00 O ATOM 5 CB LYS A 1 1.424 0.942 -2.261 1.00 0.00 C ATOM 6 CG LYS A 1 1.656 2.405 -1.878 1.00 0.00 C ATOM 7 CD LYS A 1 0.434 3.261 -2.215 1.00 0.00 C ATOM 8 CE LYS A 1 0.825 4.729 -2.397 1.00 0.00 C ATOM 9 NZ LYS A 1 1.159 5.342 -1.092 1.00 0.00 N ATOM 0 H1 LYS A 1 0.367 0.367 -0.171 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.264 -0.971 0.368 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.808 0.604 0.695 1.00 0.00 H new ATOM 0 HA LYS A 1 2.050 -0.989 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 1 1.835 0.752 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.354 0.742 -2.316 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.871 2.476 -0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.530 2.788 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.034 2.890 -3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.306 3.174 -1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 1 1.680 4.803 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.005 5.275 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.422 6.338 -1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.334 5.288 -0.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 1.956 4.831 -0.662 1.00 0.00 H new ATOM 23 N LYS A 2 4.419 -0.373 -1.657 1.00 0.00 N ATOM 24 CA LYS A 2 5.847 -0.169 -1.484 1.00 0.00 C ATOM 25 C LYS A 2 6.586 -0.695 -2.716 1.00 0.00 C ATOM 26 O LYS A 2 7.240 -1.735 -2.655 1.00 0.00 O ATOM 27 CB LYS A 2 6.322 -0.791 -0.170 1.00 0.00 C ATOM 28 CG LYS A 2 6.910 0.272 0.760 1.00 0.00 C ATOM 29 CD LYS A 2 8.437 0.299 0.667 1.00 0.00 C ATOM 30 CE LYS A 2 9.063 0.650 2.018 1.00 0.00 C ATOM 31 NZ LYS A 2 9.807 1.925 1.929 1.00 0.00 N ATOM 0 H LYS A 2 4.170 -1.081 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 2 6.073 0.894 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.487 -1.289 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.072 -1.555 -0.375 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.509 1.251 0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.608 0.068 1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.802 -0.673 0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 2 8.746 1.028 -0.082 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.284 0.729 2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.735 -0.149 2.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.225 2.148 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.562 1.837 1.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.157 2.687 1.650 1.00 0.00 H new ATOM 45 N ALA A 3 6.456 0.048 -3.806 1.00 0.00 N ATOM 46 CA ALA A 3 7.104 -0.331 -5.051 1.00 0.00 C ATOM 47 C ALA A 3 7.502 0.931 -5.818 1.00 0.00 C ATOM 48 O ALA A 3 7.154 2.041 -5.418 1.00 0.00 O ATOM 49 CB ALA A 3 6.169 -1.234 -5.858 1.00 0.00 C ATOM 0 H ALA A 3 5.912 0.910 -3.853 1.00 0.00 H new ATOM 0 HA ALA A 3 8.014 -0.897 -4.854 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.654 -1.519 -6.792 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.940 -2.130 -5.280 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.246 -0.698 -6.078 1.00 0.00 H new ATOM 55 N VAL A 4 8.225 0.720 -6.908 1.00 0.00 N ATOM 56 CA VAL A 4 8.674 1.827 -7.735 1.00 0.00 C ATOM 57 C VAL A 4 7.586 2.171 -8.753 1.00 0.00 C ATOM 58 O VAL A 4 6.569 1.484 -8.836 1.00 0.00 O ATOM 59 CB VAL A 4 10.015 1.483 -8.386 1.00 0.00 C ATOM 60 CG1 VAL A 4 9.838 0.432 -9.483 1.00 0.00 C ATOM 61 CG2 VAL A 4 10.697 2.738 -8.934 1.00 0.00 C ATOM 0 H VAL A 4 8.511 -0.202 -7.238 1.00 0.00 H new ATOM 0 HA VAL A 4 8.842 2.715 -7.126 1.00 0.00 H new ATOM 0 HB VAL A 4 10.661 1.060 -7.617 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.806 0.205 -9.929 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.416 -0.476 -9.052 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.166 0.816 -10.250 1.00 0.00 H new ATOM 0 HG21 VAL A 4 11.648 2.465 -9.391 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.055 3.204 -9.682 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.874 3.441 -8.120 1.00 0.00 H new ATOM 71 N ILE A 5 7.836 3.234 -9.503 1.00 0.00 N ATOM 72 CA ILE A 5 6.890 3.678 -10.513 1.00 0.00 C ATOM 73 C ILE A 5 7.656 4.267 -11.699 1.00 0.00 C ATOM 74 O ILE A 5 8.489 5.156 -11.525 1.00 0.00 O ATOM 75 CB ILE A 5 5.867 4.637 -9.903 1.00 0.00 C ATOM 76 CG1 ILE A 5 5.653 4.340 -8.418 1.00 0.00 C ATOM 77 CG2 ILE A 5 4.554 4.610 -10.688 1.00 0.00 C ATOM 78 CD1 ILE A 5 6.847 4.814 -7.586 1.00 0.00 C ATOM 0 H ILE A 5 8.681 3.801 -9.432 1.00 0.00 H new ATOM 0 HA ILE A 5 6.314 2.834 -10.893 1.00 0.00 H new ATOM 0 HB ILE A 5 6.264 5.650 -9.974 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.745 4.834 -8.072 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.508 3.269 -8.275 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.844 5.301 -10.233 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.741 4.908 -11.720 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.141 3.602 -10.671 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.669 4.591 -6.534 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.749 4.300 -7.918 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.975 5.889 -7.712 1.00 0.00 H new ATOM 90 N ASN A 6 7.347 3.749 -12.878 1.00 0.00 N ATOM 91 CA ASN A 6 7.996 4.213 -14.093 1.00 0.00 C ATOM 92 C ASN A 6 6.932 4.674 -15.090 1.00 0.00 C ATOM 93 O ASN A 6 5.985 3.942 -15.376 1.00 0.00 O ATOM 94 CB ASN A 6 8.804 3.091 -14.749 1.00 0.00 C ATOM 95 CG ASN A 6 10.290 3.451 -14.812 1.00 0.00 C ATOM 96 OD1 ASN A 6 10.671 4.586 -15.044 1.00 0.00 O ATOM 97 ND2 ASN A 6 11.105 2.423 -14.594 1.00 0.00 N ATOM 0 H ASN A 6 6.656 3.012 -13.018 1.00 0.00 H new ATOM 0 HA ASN A 6 8.665 5.031 -13.826 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.673 2.167 -14.186 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.428 2.907 -15.755 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.116 2.560 -14.615 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.720 1.498 -14.405 1.00 0.00 H new ATOM 104 N GLY A 7 7.122 5.885 -15.593 1.00 0.00 N ATOM 105 CA GLY A 7 6.190 6.453 -16.552 1.00 0.00 C ATOM 106 C GLY A 7 5.092 7.249 -15.844 1.00 0.00 C ATOM 107 O GLY A 7 3.913 6.917 -15.950 1.00 0.00 O ATOM 0 H GLY A 7 7.908 6.489 -15.354 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.726 7.102 -17.244 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.742 5.656 -17.145 1.00 0.00 H new ATOM 111 N GLU A 8 5.519 8.286 -15.138 1.00 0.00 N ATOM 112 CA GLU A 8 4.587 9.132 -14.413 1.00 0.00 C ATOM 113 C GLU A 8 4.929 10.608 -14.631 1.00 0.00 C ATOM 114 O GLU A 8 6.037 10.935 -15.054 1.00 0.00 O ATOM 115 CB GLU A 8 4.577 8.786 -12.923 1.00 0.00 C ATOM 116 CG GLU A 8 3.339 9.365 -12.234 1.00 0.00 C ATOM 117 CD GLU A 8 2.807 8.406 -11.167 1.00 0.00 C ATOM 118 OE1 GLU A 8 3.491 8.155 -10.164 1.00 0.00 O ATOM 119 OE2 GLU A 8 1.638 7.916 -11.408 1.00 0.00 O ATOM 0 H GLU A 8 6.498 8.559 -15.053 1.00 0.00 H new ATOM 0 HA GLU A 8 3.585 8.950 -14.801 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.595 7.703 -12.797 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.478 9.177 -12.449 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.587 10.322 -11.776 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.563 9.558 -12.975 1.00 0.00 H new ATOM 127 N GLN A 9 3.958 11.458 -14.334 1.00 0.00 N ATOM 128 CA GLN A 9 4.143 12.890 -14.492 1.00 0.00 C ATOM 129 C GLN A 9 2.951 13.648 -13.903 1.00 0.00 C ATOM 130 O GLN A 9 1.806 13.393 -14.272 1.00 0.00 O ATOM 131 CB GLN A 9 4.353 13.257 -15.962 1.00 0.00 C ATOM 132 CG GLN A 9 3.855 14.675 -16.250 1.00 0.00 C ATOM 133 CD GLN A 9 2.382 14.664 -16.665 1.00 0.00 C ATOM 134 OE1 GLN A 9 1.504 15.109 -15.944 1.00 0.00 O ATOM 135 NE2 GLN A 9 2.161 14.132 -17.864 1.00 0.00 N ATOM 0 H GLN A 9 3.040 11.182 -13.985 1.00 0.00 H new ATOM 0 HA GLN A 9 5.040 13.183 -13.947 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.411 13.182 -16.212 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.824 12.546 -16.597 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.982 15.296 -15.363 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.456 15.122 -17.042 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.942 13.778 -18.416 1.00 0.00 H new ATOM 0 HE22 GLN A 9 1.211 14.078 -18.231 1.00 0.00 H new ATOM 144 N ILE A 10 3.261 14.563 -12.997 1.00 0.00 N ATOM 145 CA ILE A 10 2.230 15.359 -12.353 1.00 0.00 C ATOM 146 C ILE A 10 2.296 16.794 -12.880 1.00 0.00 C ATOM 147 O ILE A 10 2.421 17.739 -12.103 1.00 0.00 O ATOM 148 CB ILE A 10 2.346 15.257 -10.831 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.689 14.648 -10.423 1.00 0.00 C ATOM 150 CG2 ILE A 10 1.164 14.486 -10.242 1.00 0.00 C ATOM 151 CD1 ILE A 10 3.783 14.496 -8.904 1.00 0.00 C ATOM 0 H ILE A 10 4.212 14.771 -12.693 1.00 0.00 H new ATOM 0 HA ILE A 10 1.241 14.973 -12.600 1.00 0.00 H new ATOM 0 HB ILE A 10 2.311 16.265 -10.417 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.810 13.674 -10.898 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.502 15.280 -10.780 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.271 14.428 -9.159 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.235 15.001 -10.488 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.142 13.479 -10.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.747 14.061 -8.641 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.686 15.475 -8.434 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.983 13.844 -8.553 1.00 0.00 H new ATOM 163 N ARG A 11 2.210 16.911 -14.197 1.00 0.00 N ATOM 164 CA ARG A 11 2.258 18.215 -14.837 1.00 0.00 C ATOM 165 C ARG A 11 0.853 18.816 -14.925 1.00 0.00 C ATOM 166 O ARG A 11 0.512 19.463 -15.914 1.00 0.00 O ATOM 167 CB ARG A 11 2.852 18.116 -16.244 1.00 0.00 C ATOM 168 CG ARG A 11 3.459 19.452 -16.677 1.00 0.00 C ATOM 169 CD ARG A 11 4.614 19.237 -17.657 1.00 0.00 C ATOM 170 NE ARG A 11 5.804 18.733 -16.935 1.00 0.00 N ATOM 171 CZ ARG A 11 6.678 19.516 -16.288 1.00 0.00 C ATOM 172 NH1 ARG A 11 6.501 20.844 -16.269 1.00 0.00 N ATOM 173 NH2 ARG A 11 7.728 18.970 -15.659 1.00 0.00 N ATOM 0 H ARG A 11 2.107 16.124 -14.838 1.00 0.00 H new ATOM 0 HA ARG A 11 2.895 18.859 -14.230 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.618 17.340 -16.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.077 17.819 -16.950 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.692 20.070 -17.143 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.816 19.994 -15.801 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.319 18.526 -18.429 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.854 20.174 -18.160 1.00 0.00 H new ATOM 0 HE ARG A 11 5.969 17.726 -16.930 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.701 21.259 -16.747 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.166 21.440 -15.777 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.862 17.959 -15.673 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.394 19.566 -15.166 1.00 0.00 H new ATOM 187 N SER A 12 0.077 18.580 -13.878 1.00 0.00 N ATOM 188 CA SER A 12 -1.283 19.089 -13.824 1.00 0.00 C ATOM 189 C SER A 12 -1.935 18.701 -12.496 1.00 0.00 C ATOM 190 O SER A 12 -2.653 17.706 -12.420 1.00 0.00 O ATOM 191 CB SER A 12 -2.114 18.565 -14.997 1.00 0.00 C ATOM 192 OG SER A 12 -3.513 18.690 -14.758 1.00 0.00 O ATOM 0 H SER A 12 0.364 18.043 -13.060 1.00 0.00 H new ATOM 0 HA SER A 12 -1.245 20.176 -13.898 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.850 19.113 -15.902 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.869 17.518 -15.176 1.00 0.00 H new ATOM 0 HG SER A 12 -3.781 18.067 -14.050 1.00 0.00 H new ATOM 198 N ILE A 13 -1.662 19.508 -11.481 1.00 0.00 N ATOM 199 CA ILE A 13 -2.213 19.262 -10.160 1.00 0.00 C ATOM 200 C ILE A 13 -1.981 20.491 -9.278 1.00 0.00 C ATOM 201 O ILE A 13 -0.906 21.087 -9.308 1.00 0.00 O ATOM 202 CB ILE A 13 -1.643 17.969 -9.574 1.00 0.00 C ATOM 203 CG1 ILE A 13 -2.480 17.490 -8.385 1.00 0.00 C ATOM 204 CG2 ILE A 13 -0.168 18.136 -9.206 1.00 0.00 C ATOM 205 CD1 ILE A 13 -3.618 16.578 -8.847 1.00 0.00 C ATOM 0 H ILE A 13 -1.066 20.333 -11.547 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.291 19.110 -10.219 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.697 17.195 -10.339 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.844 16.955 -7.680 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.890 18.349 -7.855 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.212 17.202 -8.792 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.402 18.396 -10.098 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -0.065 18.929 -8.466 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -4.197 16.252 -7.983 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.266 17.124 -9.533 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -3.203 15.707 -9.355 1.00 0.00 H new ATOM 217 N SER A 14 -3.008 20.833 -8.513 1.00 0.00 N ATOM 218 CA SER A 14 -2.929 21.980 -7.625 1.00 0.00 C ATOM 219 C SER A 14 -2.793 21.510 -6.175 1.00 0.00 C ATOM 220 O SER A 14 -3.789 21.377 -5.466 1.00 0.00 O ATOM 221 CB SER A 14 -4.157 22.880 -7.778 1.00 0.00 C ATOM 222 OG SER A 14 -3.813 24.171 -8.275 1.00 0.00 O ATOM 0 H SER A 14 -3.898 20.336 -8.490 1.00 0.00 H new ATOM 0 HA SER A 14 -2.049 22.563 -7.896 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.870 22.409 -8.455 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.654 22.983 -6.813 1.00 0.00 H new ATOM 0 HG SER A 14 -4.623 24.715 -8.360 1.00 0.00 H new ATOM 228 N ASP A 15 -1.552 21.272 -5.778 1.00 0.00 N ATOM 229 CA ASP A 15 -1.273 20.820 -4.425 1.00 0.00 C ATOM 230 C ASP A 15 0.025 21.464 -3.935 1.00 0.00 C ATOM 231 O ASP A 15 0.668 20.955 -3.018 1.00 0.00 O ATOM 232 CB ASP A 15 -1.093 19.301 -4.378 1.00 0.00 C ATOM 233 CG ASP A 15 -2.179 18.545 -3.610 1.00 0.00 C ATOM 234 OD1 ASP A 15 -3.372 18.873 -3.701 1.00 0.00 O ATOM 235 OD2 ASP A 15 -1.753 17.569 -2.883 1.00 0.00 O ATOM 0 H ASP A 15 -0.728 21.383 -6.369 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.115 21.104 -3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.061 18.922 -5.400 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.127 19.078 -3.925 1.00 0.00 H new ATOM 241 N LEU A 16 0.373 22.575 -4.567 1.00 0.00 N ATOM 242 CA LEU A 16 1.582 23.295 -4.206 1.00 0.00 C ATOM 243 C LEU A 16 1.752 23.269 -2.686 1.00 0.00 C ATOM 244 O LEU A 16 2.766 22.792 -2.179 1.00 0.00 O ATOM 245 CB LEU A 16 1.564 24.705 -4.799 1.00 0.00 C ATOM 246 CG LEU A 16 2.823 25.131 -5.557 1.00 0.00 C ATOM 247 CD1 LEU A 16 2.474 26.054 -6.726 1.00 0.00 C ATOM 248 CD2 LEU A 16 3.844 25.767 -4.610 1.00 0.00 C ATOM 0 H LEU A 16 -0.162 22.994 -5.328 1.00 0.00 H new ATOM 0 HA LEU A 16 2.458 22.806 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.713 24.782 -5.476 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.393 25.416 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 16 3.286 24.239 -5.979 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.387 26.342 -7.248 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.811 25.532 -7.416 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.975 26.947 -6.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.729 26.061 -5.174 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.405 26.647 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.126 25.047 -3.842 1.00 0.00 H new ATOM 260 N HIS A 17 0.743 23.788 -2.001 1.00 0.00 N ATOM 261 CA HIS A 17 0.768 23.830 -0.549 1.00 0.00 C ATOM 262 C HIS A 17 -0.212 22.797 0.011 1.00 0.00 C ATOM 263 O HIS A 17 -0.783 22.995 1.083 1.00 0.00 O ATOM 264 CB HIS A 17 0.491 25.246 -0.042 1.00 0.00 C ATOM 265 CG HIS A 17 1.707 25.950 0.511 1.00 0.00 C ATOM 266 ND1 HIS A 17 1.622 27.013 1.393 1.00 0.00 N ATOM 267 CD2 HIS A 17 3.037 25.731 0.299 1.00 0.00 C ATOM 268 CE1 HIS A 17 2.851 27.409 1.691 1.00 0.00 C ATOM 269 NE2 HIS A 17 3.726 26.613 1.011 1.00 0.00 N ATOM 0 H HIS A 17 -0.097 24.183 -2.425 1.00 0.00 H new ATOM 0 HA HIS A 17 1.763 23.567 -0.191 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.081 25.839 -0.859 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.273 25.200 0.734 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.457 24.969 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.114 28.219 2.355 1.00 0.00 H new ATOM 0 HE2 HIS A 17 4.743 26.684 1.045 1.00 0.00 H new ATOM 277 N GLN A 18 -0.377 21.717 -0.739 1.00 0.00 N ATOM 278 CA GLN A 18 -1.278 20.653 -0.331 1.00 0.00 C ATOM 279 C GLN A 18 -0.646 19.287 -0.608 1.00 0.00 C ATOM 280 O GLN A 18 0.039 19.109 -1.613 1.00 0.00 O ATOM 281 CB GLN A 18 -2.632 20.783 -1.031 1.00 0.00 C ATOM 282 CG GLN A 18 -3.768 20.891 -0.012 1.00 0.00 C ATOM 283 CD GLN A 18 -4.977 20.060 -0.448 1.00 0.00 C ATOM 284 OE1 GLN A 18 -5.422 20.112 -1.583 1.00 0.00 O ATOM 285 NE2 GLN A 18 -5.482 19.293 0.515 1.00 0.00 N ATOM 0 H GLN A 18 0.098 21.556 -1.627 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.451 20.741 0.742 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.630 21.663 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.797 19.919 -1.675 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.420 20.550 0.963 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.061 21.935 0.102 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.061 19.297 1.444 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.290 18.701 0.324 1.00 0.00 H new ATOM 294 N THR A 19 -0.900 18.358 0.303 1.00 0.00 N ATOM 295 CA THR A 19 -0.364 17.014 0.169 1.00 0.00 C ATOM 296 C THR A 19 -1.309 15.998 0.814 1.00 0.00 C ATOM 297 O THR A 19 -1.652 16.122 1.988 1.00 0.00 O ATOM 298 CB THR A 19 1.042 17.004 0.771 1.00 0.00 C ATOM 299 OG1 THR A 19 1.889 17.355 -0.320 1.00 0.00 O ATOM 300 CG2 THR A 19 1.501 15.598 1.162 1.00 0.00 C ATOM 0 H THR A 19 -1.469 18.510 1.136 1.00 0.00 H new ATOM 0 HA THR A 19 -0.286 16.721 -0.878 1.00 0.00 H new ATOM 0 HB THR A 19 1.066 17.651 1.648 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.392 17.915 -0.953 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.505 15.647 1.584 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.816 15.184 1.902 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.510 14.959 0.279 1.00 0.00 H new ATOM 308 N LEU A 20 -1.701 15.015 0.017 1.00 0.00 N ATOM 309 CA LEU A 20 -2.599 13.977 0.496 1.00 0.00 C ATOM 310 C LEU A 20 -2.286 12.665 -0.227 1.00 0.00 C ATOM 311 O LEU A 20 -1.558 12.656 -1.218 1.00 0.00 O ATOM 312 CB LEU A 20 -4.056 14.423 0.357 1.00 0.00 C ATOM 313 CG LEU A 20 -4.877 14.444 1.647 1.00 0.00 C ATOM 314 CD1 LEU A 20 -4.863 15.835 2.284 1.00 0.00 C ATOM 315 CD2 LEU A 20 -6.301 13.941 1.400 1.00 0.00 C ATOM 0 H LEU A 20 -1.414 14.915 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.444 13.800 1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.069 15.424 -0.075 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.551 13.762 -0.355 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.413 13.760 2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.454 15.822 3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.837 16.117 2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.288 16.558 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.863 13.966 2.334 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.790 14.580 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.266 12.918 1.026 1.00 0.00 H new TER 327 LEU A 20