USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 hydrogens (3 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 120 THR OG1 : rot 180:sc= -0.0098 USER MOD Single : A 122 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 142 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 143 GLN : amide:sc= -1.45 K(o=-1.5,f=-0.74) USER MOD Single : A 145 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 147 LYS NZ :NH3+ -168:sc= -0.0307 (180deg=-0.206) USER MOD Single : A 148 HIS : no HD1:sc= 0 X(o=0,f=-0.0049) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 23.104 0.633 -0.096 1.00 1.13 C HETATM 2 O ACE A 119 24.128 1.209 0.275 1.00 1.62 O HETATM 3 CH3 ACE A 119 23.174 -0.709 -0.775 1.00 1.14 C HETATM 0 H1 ACE A 119 22.619 -1.442 -0.190 1.00 1.14 H new HETATM 0 H2 ACE A 119 22.739 -0.636 -1.772 1.00 1.14 H new HETATM 0 H3 ACE A 119 24.215 -1.022 -0.856 1.00 1.14 H new ATOM 7 N THR A 120 21.893 1.130 0.083 1.00 0.85 N ATOM 8 CA THR A 120 21.664 2.406 0.741 1.00 0.78 C ATOM 9 C THR A 120 20.265 2.415 1.347 1.00 0.62 C ATOM 10 O THR A 120 19.430 1.600 0.963 1.00 0.55 O ATOM 11 CB THR A 120 21.836 3.588 -0.245 1.00 0.85 C ATOM 12 OG1 THR A 120 21.680 4.835 0.437 1.00 0.83 O ATOM 13 CG2 THR A 120 20.835 3.507 -1.390 1.00 0.83 C ATOM 0 H THR A 120 21.040 0.661 -0.223 1.00 0.85 H new ATOM 0 HA THR A 120 22.405 2.530 1.531 1.00 0.78 H new ATOM 0 HB THR A 120 22.842 3.524 -0.660 1.00 0.85 H new ATOM 0 HG1 THR A 120 21.793 5.572 -0.199 1.00 0.83 H new ATOM 0 HG21 THR A 120 20.983 4.351 -2.063 1.00 0.83 H new ATOM 0 HG22 THR A 120 20.983 2.576 -1.937 1.00 0.83 H new ATOM 0 HG23 THR A 120 19.821 3.536 -0.990 1.00 0.83 H new ATOM 21 N ALA A 121 20.008 3.312 2.287 1.00 0.60 N ATOM 22 CA ALA A 121 18.732 3.334 2.997 1.00 0.51 C ATOM 23 C ALA A 121 17.550 3.364 2.032 1.00 0.42 C ATOM 24 O ALA A 121 16.615 2.566 2.145 1.00 0.37 O ATOM 25 CB ALA A 121 18.669 4.520 3.942 1.00 0.56 C ATOM 0 H ALA A 121 20.665 4.036 2.578 1.00 0.60 H new ATOM 0 HA ALA A 121 18.664 2.414 3.577 1.00 0.51 H new ATOM 0 HB1 ALA A 121 17.711 4.520 4.462 1.00 0.56 H new ATOM 0 HB2 ALA A 121 19.477 4.449 4.670 1.00 0.56 H new ATOM 0 HB3 ALA A 121 18.773 5.444 3.373 1.00 0.56 H new ATOM 31 N GLN A 122 17.609 4.256 1.058 1.00 0.43 N ATOM 32 CA GLN A 122 16.508 4.421 0.123 1.00 0.39 C ATOM 33 C GLN A 122 16.575 3.437 -1.040 1.00 0.41 C ATOM 34 O GLN A 122 15.983 3.675 -2.085 1.00 0.52 O ATOM 35 CB GLN A 122 16.453 5.853 -0.407 1.00 0.43 C ATOM 36 CG GLN A 122 16.017 6.868 0.634 1.00 0.48 C ATOM 37 CD GLN A 122 15.878 8.264 0.059 1.00 0.90 C ATOM 38 OE1 GLN A 122 14.810 8.646 -0.423 1.00 1.45 O ATOM 39 NE2 GLN A 122 16.951 9.035 0.103 1.00 1.49 N ATOM 0 H GLN A 122 18.403 4.875 0.894 1.00 0.43 H new ATOM 0 HA GLN A 122 15.595 4.208 0.679 1.00 0.39 H new ATOM 0 HB2 GLN A 122 17.438 6.131 -0.783 1.00 0.43 H new ATOM 0 HB3 GLN A 122 15.766 5.893 -1.252 1.00 0.43 H new ATOM 0 HG2 GLN A 122 15.064 6.558 1.062 1.00 0.48 H new ATOM 0 HG3 GLN A 122 16.742 6.884 1.448 1.00 0.48 H new ATOM 0 HE21 GLN A 122 17.817 8.681 0.510 1.00 1.49 H new ATOM 0 HE22 GLN A 122 16.913 9.983 -0.270 1.00 1.49 H new ATOM 48 N VAL A 123 17.296 2.337 -0.883 1.00 0.41 N ATOM 49 CA VAL A 123 17.266 1.304 -1.908 1.00 0.46 C ATOM 50 C VAL A 123 16.178 0.283 -1.586 1.00 0.37 C ATOM 51 O VAL A 123 15.411 -0.117 -2.458 1.00 0.40 O ATOM 52 CB VAL A 123 18.633 0.590 -2.102 1.00 0.60 C ATOM 53 CG1 VAL A 123 18.899 -0.454 -1.032 1.00 0.59 C ATOM 54 CG2 VAL A 123 18.709 -0.046 -3.475 1.00 0.71 C ATOM 0 H VAL A 123 17.893 2.139 -0.080 1.00 0.41 H new ATOM 0 HA VAL A 123 17.043 1.803 -2.851 1.00 0.46 H new ATOM 0 HB VAL A 123 19.405 1.354 -2.011 1.00 0.60 H new ATOM 0 HG11 VAL A 123 19.866 -0.923 -1.214 1.00 0.59 H new ATOM 0 HG12 VAL A 123 18.905 0.023 -0.052 1.00 0.59 H new ATOM 0 HG13 VAL A 123 18.117 -1.213 -1.061 1.00 0.59 H new ATOM 0 HG21 VAL A 123 19.673 -0.541 -3.594 1.00 0.71 H new ATOM 0 HG22 VAL A 123 17.909 -0.779 -3.581 1.00 0.71 H new ATOM 0 HG23 VAL A 123 18.600 0.724 -4.239 1.00 0.71 H new ATOM 64 N PHE A 124 16.099 -0.100 -0.317 1.00 0.31 N ATOM 65 CA PHE A 124 15.161 -1.118 0.121 1.00 0.27 C ATOM 66 C PHE A 124 13.842 -0.497 0.553 1.00 0.17 C ATOM 67 O PHE A 124 12.792 -1.119 0.440 1.00 0.18 O ATOM 68 CB PHE A 124 15.762 -1.956 1.253 1.00 0.37 C ATOM 69 CG PHE A 124 16.399 -1.144 2.346 1.00 0.41 C ATOM 70 CD1 PHE A 124 17.759 -0.883 2.325 1.00 0.52 C ATOM 71 CD2 PHE A 124 15.640 -0.655 3.396 1.00 0.41 C ATOM 72 CE1 PHE A 124 18.350 -0.146 3.334 1.00 0.58 C ATOM 73 CE2 PHE A 124 16.225 0.085 4.405 1.00 0.50 C ATOM 74 CZ PHE A 124 17.582 0.337 4.376 1.00 0.57 C ATOM 0 H PHE A 124 16.679 0.284 0.429 1.00 0.31 H new ATOM 0 HA PHE A 124 14.961 -1.777 -0.724 1.00 0.27 H new ATOM 0 HB2 PHE A 124 14.978 -2.577 1.686 1.00 0.37 H new ATOM 0 HB3 PHE A 124 16.509 -2.631 0.834 1.00 0.37 H new ATOM 0 HD1 PHE A 124 18.363 -1.259 1.513 1.00 0.52 H new ATOM 0 HD2 PHE A 124 14.579 -0.854 3.426 1.00 0.41 H new ATOM 0 HE1 PHE A 124 19.411 0.052 3.308 1.00 0.58 H new ATOM 0 HE2 PHE A 124 15.622 0.466 5.216 1.00 0.50 H new ATOM 0 HZ PHE A 124 18.043 0.911 5.167 1.00 0.57 H new ATOM 84 N ALA A 125 13.897 0.736 1.041 1.00 0.16 N ATOM 85 CA ALA A 125 12.686 1.449 1.415 1.00 0.17 C ATOM 86 C ALA A 125 11.820 1.676 0.198 1.00 0.15 C ATOM 87 O ALA A 125 10.604 1.560 0.254 1.00 0.20 O ATOM 88 CB ALA A 125 13.009 2.781 2.036 1.00 0.24 C ATOM 0 H ALA A 125 14.761 1.258 1.186 1.00 0.16 H new ATOM 0 HA ALA A 125 12.154 0.838 2.144 1.00 0.17 H new ATOM 0 HB1 ALA A 125 12.084 3.291 2.305 1.00 0.24 H new ATOM 0 HB2 ALA A 125 13.613 2.629 2.931 1.00 0.24 H new ATOM 0 HB3 ALA A 125 13.565 3.390 1.323 1.00 0.24 H new ATOM 94 N GLU A 126 12.472 1.997 -0.903 1.00 0.14 N ATOM 95 CA GLU A 126 11.796 2.229 -2.161 1.00 0.20 C ATOM 96 C GLU A 126 11.190 0.944 -2.710 1.00 0.20 C ATOM 97 O GLU A 126 10.321 0.975 -3.580 1.00 0.26 O ATOM 98 CB GLU A 126 12.783 2.828 -3.134 1.00 0.30 C ATOM 99 CG GLU A 126 13.191 4.236 -2.757 1.00 1.03 C ATOM 100 CD GLU A 126 12.022 5.194 -2.767 1.00 1.79 C ATOM 101 OE1 GLU A 126 11.486 5.471 -3.859 1.00 2.17 O ATOM 102 OE2 GLU A 126 11.630 5.672 -1.685 1.00 2.46 O ATOM 0 H GLU A 126 13.485 2.104 -0.949 1.00 0.14 H new ATOM 0 HA GLU A 126 10.970 2.923 -2.006 1.00 0.20 H new ATOM 0 HB2 GLU A 126 13.670 2.197 -3.180 1.00 0.30 H new ATOM 0 HB3 GLU A 126 12.345 2.836 -4.132 1.00 0.30 H new ATOM 0 HG2 GLU A 126 13.643 4.228 -1.765 1.00 1.03 H new ATOM 0 HG3 GLU A 126 13.953 4.589 -3.451 1.00 1.03 H new ATOM 109 N GLU A 127 11.644 -0.183 -2.187 1.00 0.18 N ATOM 110 CA GLU A 127 11.038 -1.459 -2.497 1.00 0.25 C ATOM 111 C GLU A 127 9.898 -1.694 -1.521 1.00 0.25 C ATOM 112 O GLU A 127 8.806 -2.127 -1.890 1.00 0.38 O ATOM 113 CB GLU A 127 12.066 -2.585 -2.381 1.00 0.29 C ATOM 114 CG GLU A 127 13.343 -2.350 -3.173 1.00 0.34 C ATOM 115 CD GLU A 127 14.111 -3.630 -3.417 1.00 1.09 C ATOM 116 OE1 GLU A 127 13.965 -4.210 -4.512 1.00 1.39 O ATOM 117 OE2 GLU A 127 14.852 -4.069 -2.512 1.00 2.11 O ATOM 0 H GLU A 127 12.434 -0.236 -1.544 1.00 0.18 H new ATOM 0 HA GLU A 127 10.664 -1.449 -3.521 1.00 0.25 H new ATOM 0 HB2 GLU A 127 12.323 -2.719 -1.330 1.00 0.29 H new ATOM 0 HB3 GLU A 127 11.609 -3.515 -2.719 1.00 0.29 H new ATOM 0 HG2 GLU A 127 13.095 -1.890 -4.129 1.00 0.34 H new ATOM 0 HG3 GLU A 127 13.977 -1.645 -2.635 1.00 0.34 H new ATOM 124 N ARG A 128 10.181 -1.365 -0.269 1.00 0.19 N ATOM 125 CA ARG A 128 9.241 -1.502 0.831 1.00 0.23 C ATOM 126 C ARG A 128 7.964 -0.709 0.561 1.00 0.29 C ATOM 127 O ARG A 128 6.857 -1.246 0.632 1.00 0.35 O ATOM 128 CB ARG A 128 9.905 -0.985 2.116 1.00 0.25 C ATOM 129 CG ARG A 128 9.340 -1.566 3.411 1.00 0.34 C ATOM 130 CD ARG A 128 7.845 -1.328 3.541 1.00 0.40 C ATOM 131 NE ARG A 128 7.324 -1.762 4.837 1.00 0.56 N ATOM 132 CZ ARG A 128 6.084 -2.212 5.026 1.00 0.62 C ATOM 133 NH1 ARG A 128 5.248 -2.310 3.999 1.00 0.86 N ATOM 134 NH2 ARG A 128 5.686 -2.572 6.240 1.00 0.74 N ATOM 0 H ARG A 128 11.086 -0.989 0.014 1.00 0.19 H new ATOM 0 HA ARG A 128 8.972 -2.553 0.938 1.00 0.23 H new ATOM 0 HB2 ARG A 128 10.971 -1.206 2.071 1.00 0.25 H new ATOM 0 HB3 ARG A 128 9.805 0.100 2.148 1.00 0.25 H new ATOM 0 HG2 ARG A 128 9.540 -2.637 3.445 1.00 0.34 H new ATOM 0 HG3 ARG A 128 9.853 -1.119 4.262 1.00 0.34 H new ATOM 0 HD2 ARG A 128 7.635 -0.267 3.404 1.00 0.40 H new ATOM 0 HD3 ARG A 128 7.324 -1.861 2.746 1.00 0.40 H new ATOM 0 HE ARG A 128 7.947 -1.718 5.644 1.00 0.56 H new ATOM 0 HH11 ARG A 128 5.555 -2.041 3.064 1.00 0.86 H new ATOM 0 HH12 ARG A 128 4.299 -2.655 4.145 1.00 0.86 H new ATOM 0 HH21 ARG A 128 6.329 -2.504 7.029 1.00 0.74 H new ATOM 0 HH22 ARG A 128 4.737 -2.916 6.384 1.00 0.74 H new ATOM 148 N VAL A 129 8.137 0.573 0.264 1.00 0.28 N ATOM 149 CA VAL A 129 7.023 1.493 0.081 1.00 0.35 C ATOM 150 C VAL A 129 6.010 0.962 -0.936 1.00 0.36 C ATOM 151 O VAL A 129 4.816 1.003 -0.692 1.00 0.40 O ATOM 152 CB VAL A 129 7.516 2.893 -0.345 1.00 0.39 C ATOM 153 CG1 VAL A 129 8.429 2.792 -1.547 1.00 0.35 C ATOM 154 CG2 VAL A 129 6.344 3.816 -0.638 1.00 0.47 C ATOM 0 H VAL A 129 9.054 1.004 0.143 1.00 0.28 H new ATOM 0 HA VAL A 129 6.523 1.578 1.046 1.00 0.35 H new ATOM 0 HB VAL A 129 8.082 3.319 0.483 1.00 0.39 H new ATOM 0 HG11 VAL A 129 8.766 3.788 -1.832 1.00 0.35 H new ATOM 0 HG12 VAL A 129 9.292 2.174 -1.298 1.00 0.35 H new ATOM 0 HG13 VAL A 129 7.888 2.340 -2.378 1.00 0.35 H new ATOM 0 HG21 VAL A 129 6.718 4.796 -0.936 1.00 0.47 H new ATOM 0 HG22 VAL A 129 5.743 3.396 -1.445 1.00 0.47 H new ATOM 0 HG23 VAL A 129 5.729 3.919 0.256 1.00 0.47 H new ATOM 164 N ARG A 130 6.497 0.444 -2.063 1.00 0.34 N ATOM 165 CA ARG A 130 5.636 -0.114 -3.109 1.00 0.37 C ATOM 166 C ARG A 130 4.780 -1.268 -2.586 1.00 0.34 C ATOM 167 O ARG A 130 3.676 -1.505 -3.079 1.00 0.36 O ATOM 168 CB ARG A 130 6.505 -0.604 -4.265 1.00 0.39 C ATOM 169 CG ARG A 130 7.299 0.497 -4.943 1.00 0.45 C ATOM 170 CD ARG A 130 6.408 1.375 -5.803 1.00 0.57 C ATOM 171 NE ARG A 130 7.159 2.402 -6.519 1.00 1.41 N ATOM 172 CZ ARG A 130 6.629 3.549 -6.941 1.00 2.02 C ATOM 173 NH1 ARG A 130 5.377 3.861 -6.626 1.00 1.78 N ATOM 174 NH2 ARG A 130 7.358 4.400 -7.646 1.00 3.02 N ATOM 0 H ARG A 130 7.493 0.399 -2.277 1.00 0.34 H new ATOM 0 HA ARG A 130 4.961 0.672 -3.447 1.00 0.37 H new ATOM 0 HB2 ARG A 130 7.196 -1.361 -3.893 1.00 0.39 H new ATOM 0 HB3 ARG A 130 5.869 -1.089 -5.005 1.00 0.39 H new ATOM 0 HG2 ARG A 130 7.794 1.108 -4.188 1.00 0.45 H new ATOM 0 HG3 ARG A 130 8.082 0.056 -5.560 1.00 0.45 H new ATOM 0 HD2 ARG A 130 5.874 0.753 -6.521 1.00 0.57 H new ATOM 0 HD3 ARG A 130 5.656 1.851 -5.174 1.00 0.57 H new ATOM 0 HE ARG A 130 8.147 2.231 -6.707 1.00 1.41 H new ATOM 0 HH11 ARG A 130 4.819 3.222 -6.060 1.00 1.78 H new ATOM 0 HH12 ARG A 130 4.973 4.740 -6.950 1.00 1.78 H new ATOM 0 HH21 ARG A 130 8.329 4.178 -7.868 1.00 3.02 H new ATOM 0 HH22 ARG A 130 6.949 5.277 -7.968 1.00 3.02 H new ATOM 188 N GLU A 131 5.289 -1.975 -1.586 1.00 0.30 N ATOM 189 CA GLU A 131 4.554 -3.079 -0.978 1.00 0.29 C ATOM 190 C GLU A 131 3.507 -2.511 -0.036 1.00 0.28 C ATOM 191 O GLU A 131 2.352 -2.933 -0.033 1.00 0.27 O ATOM 192 CB GLU A 131 5.509 -4.000 -0.215 1.00 0.35 C ATOM 193 CG GLU A 131 4.830 -5.200 0.428 1.00 0.35 C ATOM 194 CD GLU A 131 4.263 -6.177 -0.584 1.00 1.06 C ATOM 195 OE1 GLU A 131 5.043 -6.738 -1.381 1.00 1.09 O ATOM 196 OE2 GLU A 131 3.036 -6.402 -0.580 1.00 1.96 O ATOM 0 H GLU A 131 6.208 -1.805 -1.178 1.00 0.30 H new ATOM 0 HA GLU A 131 4.068 -3.666 -1.757 1.00 0.29 H new ATOM 0 HB2 GLU A 131 6.279 -4.355 -0.900 1.00 0.35 H new ATOM 0 HB3 GLU A 131 6.013 -3.422 0.560 1.00 0.35 H new ATOM 0 HG2 GLU A 131 5.548 -5.719 1.062 1.00 0.35 H new ATOM 0 HG3 GLU A 131 4.026 -4.851 1.076 1.00 0.35 H new ATOM 203 N LEU A 132 3.937 -1.532 0.748 1.00 0.30 N ATOM 204 CA LEU A 132 3.046 -0.770 1.613 1.00 0.30 C ATOM 205 C LEU A 132 1.934 -0.149 0.780 1.00 0.27 C ATOM 206 O LEU A 132 0.770 -0.205 1.156 1.00 0.26 O ATOM 207 CB LEU A 132 3.865 0.300 2.361 1.00 0.33 C ATOM 208 CG LEU A 132 3.105 1.269 3.284 1.00 0.33 C ATOM 209 CD1 LEU A 132 2.535 2.441 2.496 1.00 0.29 C ATOM 210 CD2 LEU A 132 2.003 0.548 4.047 1.00 0.36 C ATOM 0 H LEU A 132 4.914 -1.243 0.803 1.00 0.30 H new ATOM 0 HA LEU A 132 2.581 -1.423 2.352 1.00 0.30 H new ATOM 0 HB2 LEU A 132 4.618 -0.212 2.960 1.00 0.33 H new ATOM 0 HB3 LEU A 132 4.398 0.893 1.618 1.00 0.33 H new ATOM 0 HG LEU A 132 3.817 1.662 4.009 1.00 0.33 H new ATOM 0 HD11 LEU A 132 2.003 3.110 3.173 1.00 0.29 H new ATOM 0 HD12 LEU A 132 3.347 2.984 2.013 1.00 0.29 H new ATOM 0 HD13 LEU A 132 1.846 2.069 1.738 1.00 0.29 H new ATOM 0 HD21 LEU A 132 1.483 1.257 4.691 1.00 0.36 H new ATOM 0 HD22 LEU A 132 1.296 0.113 3.341 1.00 0.36 H new ATOM 0 HD23 LEU A 132 2.440 -0.243 4.656 1.00 0.36 H new ATOM 222 N GLU A 133 2.308 0.411 -0.364 1.00 0.27 N ATOM 223 CA GLU A 133 1.362 1.007 -1.299 1.00 0.27 C ATOM 224 C GLU A 133 0.255 0.032 -1.667 1.00 0.22 C ATOM 225 O GLU A 133 -0.895 0.421 -1.852 1.00 0.24 O ATOM 226 CB GLU A 133 2.098 1.482 -2.552 1.00 0.32 C ATOM 227 CG GLU A 133 2.924 2.731 -2.320 1.00 0.39 C ATOM 228 CD GLU A 133 3.436 3.335 -3.607 1.00 0.87 C ATOM 229 OE1 GLU A 133 4.486 2.889 -4.108 1.00 1.53 O ATOM 230 OE2 GLU A 133 2.778 4.255 -4.136 1.00 1.00 O ATOM 0 H GLU A 133 3.279 0.465 -0.670 1.00 0.27 H new ATOM 0 HA GLU A 133 0.896 1.864 -0.812 1.00 0.27 H new ATOM 0 HB2 GLU A 133 2.750 0.684 -2.908 1.00 0.32 H new ATOM 0 HB3 GLU A 133 1.371 1.676 -3.341 1.00 0.32 H new ATOM 0 HG2 GLU A 133 2.320 3.469 -1.791 1.00 0.39 H new ATOM 0 HG3 GLU A 133 3.769 2.489 -1.675 1.00 0.39 H new ATOM 237 N ALA A 134 0.606 -1.236 -1.744 1.00 0.22 N ATOM 238 CA ALA A 134 -0.364 -2.281 -2.022 1.00 0.21 C ATOM 239 C ALA A 134 -1.219 -2.554 -0.790 1.00 0.18 C ATOM 240 O ALA A 134 -2.433 -2.736 -0.893 1.00 0.21 O ATOM 241 CB ALA A 134 0.346 -3.546 -2.471 1.00 0.24 C ATOM 0 H ALA A 134 1.561 -1.571 -1.617 1.00 0.22 H new ATOM 0 HA ALA A 134 -1.020 -1.947 -2.826 1.00 0.21 H new ATOM 0 HB1 ALA A 134 -0.390 -4.323 -2.677 1.00 0.24 H new ATOM 0 HB2 ALA A 134 0.919 -3.340 -3.375 1.00 0.24 H new ATOM 0 HB3 ALA A 134 1.020 -3.884 -1.684 1.00 0.24 H new ATOM 247 N GLU A 135 -0.571 -2.551 0.376 1.00 0.17 N ATOM 248 CA GLU A 135 -1.238 -2.796 1.653 1.00 0.19 C ATOM 249 C GLU A 135 -2.332 -1.768 1.918 1.00 0.18 C ATOM 250 O GLU A 135 -3.405 -2.096 2.421 1.00 0.20 O ATOM 251 CB GLU A 135 -0.229 -2.743 2.798 1.00 0.25 C ATOM 252 CG GLU A 135 0.904 -3.743 2.659 1.00 0.34 C ATOM 253 CD GLU A 135 1.763 -3.829 3.901 1.00 1.27 C ATOM 254 OE1 GLU A 135 1.523 -4.733 4.734 1.00 1.45 O ATOM 255 OE2 GLU A 135 2.681 -2.998 4.061 1.00 2.19 O ATOM 0 H GLU A 135 0.431 -2.379 0.460 1.00 0.17 H new ATOM 0 HA GLU A 135 -1.689 -3.787 1.597 1.00 0.19 H new ATOM 0 HB2 GLU A 135 0.190 -1.738 2.855 1.00 0.25 H new ATOM 0 HB3 GLU A 135 -0.750 -2.925 3.738 1.00 0.25 H new ATOM 0 HG2 GLU A 135 0.490 -4.727 2.440 1.00 0.34 H new ATOM 0 HG3 GLU A 135 1.527 -3.464 1.810 1.00 0.34 H new ATOM 262 N VAL A 136 -2.047 -0.521 1.594 1.00 0.18 N ATOM 263 CA VAL A 136 -2.995 0.557 1.812 1.00 0.20 C ATOM 264 C VAL A 136 -4.040 0.595 0.699 1.00 0.14 C ATOM 265 O VAL A 136 -5.230 0.732 0.965 1.00 0.13 O ATOM 266 CB VAL A 136 -2.280 1.931 1.954 1.00 0.27 C ATOM 267 CG1 VAL A 136 -1.049 2.005 1.066 1.00 0.28 C ATOM 268 CG2 VAL A 136 -3.223 3.079 1.630 1.00 0.31 C ATOM 0 H VAL A 136 -1.163 -0.228 1.177 1.00 0.18 H new ATOM 0 HA VAL A 136 -3.507 0.359 2.754 1.00 0.20 H new ATOM 0 HB VAL A 136 -1.965 2.024 2.993 1.00 0.27 H new ATOM 0 HG11 VAL A 136 -0.571 2.977 1.187 1.00 0.28 H new ATOM 0 HG12 VAL A 136 -0.349 1.219 1.348 1.00 0.28 H new ATOM 0 HG13 VAL A 136 -1.343 1.873 0.025 1.00 0.28 H new ATOM 0 HG21 VAL A 136 -2.694 4.026 1.738 1.00 0.31 H new ATOM 0 HG22 VAL A 136 -3.580 2.978 0.605 1.00 0.31 H new ATOM 0 HG23 VAL A 136 -4.071 3.057 2.314 1.00 0.31 H new ATOM 278 N ALA A 137 -3.602 0.437 -0.542 1.00 0.14 N ATOM 279 CA ALA A 137 -4.511 0.489 -1.684 1.00 0.16 C ATOM 280 C ALA A 137 -5.556 -0.630 -1.652 1.00 0.16 C ATOM 281 O ALA A 137 -6.658 -0.469 -2.173 1.00 0.21 O ATOM 282 CB ALA A 137 -3.737 0.453 -2.983 1.00 0.23 C ATOM 0 H ALA A 137 -2.625 0.272 -0.786 1.00 0.14 H new ATOM 0 HA ALA A 137 -5.051 1.433 -1.617 1.00 0.16 H new ATOM 0 HB1 ALA A 137 -4.432 0.493 -3.822 1.00 0.23 H new ATOM 0 HB2 ALA A 137 -3.063 1.309 -3.029 1.00 0.23 H new ATOM 0 HB3 ALA A 137 -3.157 -0.468 -3.036 1.00 0.23 H new ATOM 288 N GLU A 138 -5.229 -1.747 -1.008 1.00 0.14 N ATOM 289 CA GLU A 138 -6.165 -2.869 -0.917 1.00 0.20 C ATOM 290 C GLU A 138 -7.162 -2.576 0.182 1.00 0.19 C ATOM 291 O GLU A 138 -8.276 -3.096 0.213 1.00 0.26 O ATOM 292 CB GLU A 138 -5.436 -4.182 -0.610 1.00 0.26 C ATOM 293 CG GLU A 138 -4.824 -4.233 0.783 1.00 0.28 C ATOM 294 CD GLU A 138 -4.259 -5.594 1.124 1.00 0.37 C ATOM 295 OE1 GLU A 138 -4.994 -6.420 1.707 1.00 0.48 O ATOM 296 OE2 GLU A 138 -3.083 -5.849 0.813 1.00 0.64 O ATOM 0 H GLU A 138 -4.333 -1.901 -0.545 1.00 0.14 H new ATOM 0 HA GLU A 138 -6.670 -2.984 -1.876 1.00 0.20 H new ATOM 0 HB2 GLU A 138 -6.136 -5.010 -0.720 1.00 0.26 H new ATOM 0 HB3 GLU A 138 -4.648 -4.331 -1.349 1.00 0.26 H new ATOM 0 HG2 GLU A 138 -4.032 -3.487 0.855 1.00 0.28 H new ATOM 0 HG3 GLU A 138 -5.582 -3.965 1.518 1.00 0.28 H new ATOM 303 N LEU A 139 -6.737 -1.708 1.069 1.00 0.15 N ATOM 304 CA LEU A 139 -7.523 -1.320 2.207 1.00 0.18 C ATOM 305 C LEU A 139 -8.587 -0.318 1.772 1.00 0.16 C ATOM 306 O LEU A 139 -9.686 -0.282 2.323 1.00 0.20 O ATOM 307 CB LEU A 139 -6.586 -0.721 3.255 1.00 0.21 C ATOM 308 CG LEU A 139 -6.934 -1.011 4.714 1.00 0.30 C ATOM 309 CD1 LEU A 139 -8.354 -0.573 5.042 1.00 0.33 C ATOM 310 CD2 LEU A 139 -6.745 -2.494 5.005 1.00 0.34 C ATOM 0 H LEU A 139 -5.827 -1.249 1.017 1.00 0.15 H new ATOM 0 HA LEU A 139 -8.034 -2.180 2.640 1.00 0.18 H new ATOM 0 HB2 LEU A 139 -5.578 -1.089 3.063 1.00 0.21 H new ATOM 0 HB3 LEU A 139 -6.563 0.360 3.116 1.00 0.21 H new ATOM 0 HG LEU A 139 -6.260 -0.436 5.350 1.00 0.30 H new ATOM 0 HD11 LEU A 139 -8.570 -0.793 6.087 1.00 0.33 H new ATOM 0 HD12 LEU A 139 -8.453 0.499 4.869 1.00 0.33 H new ATOM 0 HD13 LEU A 139 -9.057 -1.110 4.405 1.00 0.33 H new ATOM 0 HD21 LEU A 139 -6.995 -2.695 6.047 1.00 0.34 H new ATOM 0 HD22 LEU A 139 -7.398 -3.078 4.356 1.00 0.34 H new ATOM 0 HD23 LEU A 139 -5.707 -2.772 4.820 1.00 0.34 H new ATOM 322 N ARG A 140 -8.265 0.475 0.751 1.00 0.13 N ATOM 323 CA ARG A 140 -9.216 1.440 0.209 1.00 0.14 C ATOM 324 C ARG A 140 -10.401 0.697 -0.366 1.00 0.16 C ATOM 325 O ARG A 140 -11.533 1.172 -0.336 1.00 0.18 O ATOM 326 CB ARG A 140 -8.602 2.274 -0.914 1.00 0.16 C ATOM 327 CG ARG A 140 -7.126 2.545 -0.764 1.00 0.18 C ATOM 328 CD ARG A 140 -6.807 3.211 0.550 1.00 0.20 C ATOM 329 NE ARG A 140 -7.457 4.512 0.687 1.00 0.28 N ATOM 330 CZ ARG A 140 -7.240 5.353 1.694 1.00 0.33 C ATOM 331 NH1 ARG A 140 -6.415 5.019 2.682 1.00 0.33 N ATOM 332 NH2 ARG A 140 -7.861 6.523 1.718 1.00 0.43 N ATOM 0 H ARG A 140 -7.357 0.468 0.286 1.00 0.13 H new ATOM 0 HA ARG A 140 -9.511 2.103 1.022 1.00 0.14 H new ATOM 0 HB2 ARG A 140 -8.769 1.762 -1.861 1.00 0.16 H new ATOM 0 HB3 ARG A 140 -9.129 3.227 -0.970 1.00 0.16 H new ATOM 0 HG2 ARG A 140 -6.575 1.607 -0.839 1.00 0.18 H new ATOM 0 HG3 ARG A 140 -6.788 3.179 -1.584 1.00 0.18 H new ATOM 0 HD2 ARG A 140 -7.121 2.563 1.368 1.00 0.20 H new ATOM 0 HD3 ARG A 140 -5.728 3.336 0.638 1.00 0.20 H new ATOM 0 HE ARG A 140 -8.120 4.793 -0.036 1.00 0.28 H new ATOM 0 HH11 ARG A 140 -5.945 4.114 2.670 1.00 0.33 H new ATOM 0 HH12 ARG A 140 -6.252 5.668 3.452 1.00 0.33 H new ATOM 0 HH21 ARG A 140 -8.502 6.775 0.966 1.00 0.43 H new ATOM 0 HH22 ARG A 140 -7.698 7.171 2.488 1.00 0.43 H new ATOM 346 N ARG A 141 -10.105 -0.475 -0.900 1.00 0.18 N ATOM 347 CA ARG A 141 -11.119 -1.343 -1.479 1.00 0.24 C ATOM 348 C ARG A 141 -12.178 -1.676 -0.432 1.00 0.26 C ATOM 349 O ARG A 141 -13.367 -1.760 -0.728 1.00 0.32 O ATOM 350 CB ARG A 141 -10.471 -2.628 -2.006 1.00 0.30 C ATOM 351 CG ARG A 141 -9.341 -2.388 -2.994 1.00 0.35 C ATOM 352 CD ARG A 141 -9.803 -1.614 -4.218 1.00 1.03 C ATOM 353 NE ARG A 141 -8.701 -1.379 -5.151 1.00 1.09 N ATOM 354 CZ ARG A 141 -8.628 -0.334 -5.976 1.00 1.95 C ATOM 355 NH1 ARG A 141 -9.597 0.572 -6.001 1.00 2.86 N ATOM 356 NH2 ARG A 141 -7.580 -0.197 -6.777 1.00 1.95 N ATOM 0 H ARG A 141 -9.158 -0.852 -0.945 1.00 0.18 H new ATOM 0 HA ARG A 141 -11.597 -0.826 -2.311 1.00 0.24 H new ATOM 0 HB2 ARG A 141 -10.087 -3.202 -1.163 1.00 0.30 H new ATOM 0 HB3 ARG A 141 -11.236 -3.239 -2.485 1.00 0.30 H new ATOM 0 HG2 ARG A 141 -8.539 -1.839 -2.500 1.00 0.35 H new ATOM 0 HG3 ARG A 141 -8.925 -3.346 -3.307 1.00 0.35 H new ATOM 0 HD2 ARG A 141 -10.596 -2.167 -4.722 1.00 1.03 H new ATOM 0 HD3 ARG A 141 -10.228 -0.660 -3.907 1.00 1.03 H new ATOM 0 HE ARG A 141 -7.940 -2.058 -5.172 1.00 1.09 H new ATOM 0 HH11 ARG A 141 -10.405 0.472 -5.386 1.00 2.86 H new ATOM 0 HH12 ARG A 141 -9.534 1.369 -6.635 1.00 2.86 H new ATOM 0 HH21 ARG A 141 -6.832 -0.890 -6.761 1.00 1.95 H new ATOM 0 HH22 ARG A 141 -7.522 0.602 -7.409 1.00 1.95 H new ATOM 370 N GLN A 142 -11.724 -1.829 0.802 1.00 0.25 N ATOM 371 CA GLN A 142 -12.602 -2.129 1.923 1.00 0.29 C ATOM 372 C GLN A 142 -13.296 -0.858 2.408 1.00 0.26 C ATOM 373 O GLN A 142 -14.431 -0.898 2.882 1.00 0.34 O ATOM 374 CB GLN A 142 -11.783 -2.756 3.045 1.00 0.34 C ATOM 375 CG GLN A 142 -11.012 -3.981 2.588 1.00 0.39 C ATOM 376 CD GLN A 142 -9.874 -4.340 3.511 1.00 0.43 C ATOM 377 OE1 GLN A 142 -9.936 -4.116 4.720 1.00 0.47 O ATOM 378 NE2 GLN A 142 -8.817 -4.890 2.941 1.00 0.43 N ATOM 0 H GLN A 142 -10.739 -1.749 1.055 1.00 0.25 H new ATOM 0 HA GLN A 142 -13.372 -2.832 1.605 1.00 0.29 H new ATOM 0 HB2 GLN A 142 -11.085 -2.017 3.437 1.00 0.34 H new ATOM 0 HB3 GLN A 142 -12.447 -3.033 3.864 1.00 0.34 H new ATOM 0 HG2 GLN A 142 -11.695 -4.827 2.516 1.00 0.39 H new ATOM 0 HG3 GLN A 142 -10.618 -3.803 1.587 1.00 0.39 H new ATOM 0 HE21 GLN A 142 -8.809 -5.057 1.935 1.00 0.43 H new ATOM 0 HE22 GLN A 142 -8.008 -5.147 3.507 1.00 0.43 H new ATOM 387 N GLN A 143 -12.604 0.272 2.275 1.00 0.25 N ATOM 388 CA GLN A 143 -13.163 1.571 2.642 1.00 0.25 C ATOM 389 C GLN A 143 -14.265 1.979 1.670 1.00 0.27 C ATOM 390 O GLN A 143 -15.174 2.730 2.021 1.00 0.40 O ATOM 391 CB GLN A 143 -12.075 2.645 2.659 1.00 0.24 C ATOM 392 CG GLN A 143 -10.982 2.398 3.684 1.00 0.29 C ATOM 393 CD GLN A 143 -9.934 3.489 3.681 1.00 0.30 C ATOM 394 OE1 GLN A 143 -10.223 4.646 3.377 1.00 0.35 O ATOM 395 NE2 GLN A 143 -8.708 3.131 4.019 1.00 0.32 N ATOM 0 H GLN A 143 -11.651 0.314 1.914 1.00 0.25 H new ATOM 0 HA GLN A 143 -13.587 1.479 3.642 1.00 0.25 H new ATOM 0 HB2 GLN A 143 -11.624 2.707 1.669 1.00 0.24 H new ATOM 0 HB3 GLN A 143 -12.536 3.612 2.860 1.00 0.24 H new ATOM 0 HG2 GLN A 143 -11.427 2.328 4.677 1.00 0.29 H new ATOM 0 HG3 GLN A 143 -10.506 1.439 3.480 1.00 0.29 H new ATOM 0 HE21 GLN A 143 -8.509 2.161 4.265 1.00 0.32 H new ATOM 0 HE22 GLN A 143 -7.960 3.824 4.034 1.00 0.32 H new ATOM 404 N GLY A 144 -14.169 1.484 0.442 1.00 0.43 N ATOM 405 CA GLY A 144 -15.206 1.727 -0.542 1.00 0.49 C ATOM 406 C GLY A 144 -16.466 0.953 -0.220 1.00 1.09 C ATOM 407 O GLY A 144 -17.540 1.236 -0.750 1.00 2.01 O ATOM 0 H GLY A 144 -13.389 0.917 0.110 1.00 0.43 H new ATOM 0 HA2 GLY A 144 -15.432 2.793 -0.579 1.00 0.49 H new ATOM 0 HA3 GLY A 144 -14.845 1.443 -1.531 1.00 0.49 H new ATOM 411 N GLN A 145 -16.325 -0.025 0.665 1.00 1.69 N ATOM 412 CA GLN A 145 -17.447 -0.825 1.119 1.00 2.65 C ATOM 413 C GLN A 145 -17.899 -0.344 2.492 1.00 3.57 C ATOM 414 O GLN A 145 -18.396 -1.126 3.302 1.00 4.44 O ATOM 415 CB GLN A 145 -17.051 -2.302 1.192 1.00 3.33 C ATOM 416 CG GLN A 145 -16.539 -2.866 -0.121 1.00 3.56 C ATOM 417 CD GLN A 145 -16.115 -4.318 -0.007 1.00 4.55 C ATOM 418 OE1 GLN A 145 -15.680 -4.774 1.051 1.00 5.06 O ATOM 419 NE2 GLN A 145 -16.228 -5.051 -1.102 1.00 5.20 N ATOM 0 H GLN A 145 -15.432 -0.283 1.085 1.00 1.69 H new ATOM 0 HA GLN A 145 -18.267 -0.716 0.409 1.00 2.65 H new ATOM 0 HB2 GLN A 145 -16.281 -2.425 1.954 1.00 3.33 H new ATOM 0 HB3 GLN A 145 -17.914 -2.884 1.514 1.00 3.33 H new ATOM 0 HG2 GLN A 145 -17.318 -2.777 -0.878 1.00 3.56 H new ATOM 0 HG3 GLN A 145 -15.693 -2.270 -0.463 1.00 3.56 H new ATOM 0 HE21 GLN A 145 -16.593 -4.635 -1.959 1.00 5.20 H new ATOM 0 HE22 GLN A 145 -15.950 -6.032 -1.090 1.00 5.20 H new ATOM 428 N ALA A 146 -17.707 0.948 2.744 1.00 3.76 N ATOM 429 CA ALA A 146 -18.046 1.548 4.028 1.00 5.03 C ATOM 430 C ALA A 146 -19.522 1.365 4.350 1.00 5.70 C ATOM 431 O ALA A 146 -20.392 1.957 3.705 1.00 6.34 O ATOM 432 CB ALA A 146 -17.680 3.024 4.035 1.00 5.58 C ATOM 0 H ALA A 146 -17.315 1.603 2.068 1.00 3.76 H new ATOM 0 HA ALA A 146 -17.469 1.039 4.800 1.00 5.03 H new ATOM 0 HB1 ALA A 146 -17.939 3.459 5.000 1.00 5.58 H new ATOM 0 HB2 ALA A 146 -16.609 3.134 3.863 1.00 5.58 H new ATOM 0 HB3 ALA A 146 -18.229 3.539 3.246 1.00 5.58 H new ATOM 438 N LYS A 147 -19.795 0.532 5.340 1.00 5.87 N ATOM 439 CA LYS A 147 -21.153 0.261 5.761 1.00 6.79 C ATOM 440 C LYS A 147 -21.722 1.472 6.486 1.00 7.23 C ATOM 441 O LYS A 147 -21.171 1.927 7.489 1.00 7.60 O ATOM 442 CB LYS A 147 -21.190 -0.970 6.668 1.00 7.57 C ATOM 443 CG LYS A 147 -22.595 -1.396 7.057 1.00 8.49 C ATOM 444 CD LYS A 147 -22.578 -2.632 7.940 1.00 9.32 C ATOM 445 CE LYS A 147 -23.983 -3.085 8.296 1.00 9.78 C ATOM 446 NZ LYS A 147 -24.741 -2.031 9.020 1.00 10.43 N ATOM 0 H LYS A 147 -19.084 0.029 5.870 1.00 5.87 H new ATOM 0 HA LYS A 147 -21.764 0.060 4.881 1.00 6.79 H new ATOM 0 HB2 LYS A 147 -20.695 -1.799 6.162 1.00 7.57 H new ATOM 0 HB3 LYS A 147 -20.619 -0.762 7.573 1.00 7.57 H new ATOM 0 HG2 LYS A 147 -23.092 -0.580 7.582 1.00 8.49 H new ATOM 0 HG3 LYS A 147 -23.177 -1.598 6.158 1.00 8.49 H new ATOM 0 HD2 LYS A 147 -22.054 -3.439 7.427 1.00 9.32 H new ATOM 0 HD3 LYS A 147 -22.021 -2.420 8.853 1.00 9.32 H new ATOM 0 HE2 LYS A 147 -24.518 -3.356 7.386 1.00 9.78 H new ATOM 0 HE3 LYS A 147 -23.929 -3.982 8.913 1.00 9.78 H new ATOM 0 HZ1 LYS A 147 -25.609 -2.441 9.421 1.00 10.43 H new ATOM 0 HZ2 LYS A 147 -24.154 -1.646 9.787 1.00 10.43 H new ATOM 0 HZ3 LYS A 147 -24.991 -1.268 8.359 1.00 10.43 H new ATOM 460 N HIS A 148 -22.808 1.998 5.958 1.00 7.52 N ATOM 461 CA HIS A 148 -23.446 3.171 6.532 1.00 8.27 C ATOM 462 C HIS A 148 -24.570 2.750 7.462 1.00 9.37 C ATOM 463 O HIS A 148 -24.420 2.913 8.689 1.00 9.96 O ATOM 464 CB HIS A 148 -23.986 4.091 5.437 1.00 8.32 C ATOM 465 CG HIS A 148 -22.922 4.676 4.565 1.00 8.56 C ATOM 466 ND1 HIS A 148 -22.782 4.360 3.230 1.00 8.71 N ATOM 467 CD2 HIS A 148 -21.945 5.571 4.840 1.00 8.95 C ATOM 468 CE1 HIS A 148 -21.770 5.034 2.723 1.00 9.19 C ATOM 469 NE2 HIS A 148 -21.246 5.776 3.678 1.00 9.33 N ATOM 470 OXT HIS A 148 -25.588 2.228 6.964 1.00 9.82 O ATOM 0 H HIS A 148 -23.272 1.631 5.127 1.00 7.52 H new ATOM 0 HA HIS A 148 -22.698 3.722 7.102 1.00 8.27 H new ATOM 0 HB2 HIS A 148 -24.685 3.531 4.816 1.00 8.32 H new ATOM 0 HB3 HIS A 148 -24.550 4.901 5.900 1.00 8.32 H new ATOM 0 HD2 HIS A 148 -21.752 6.036 5.795 1.00 8.95 H new ATOM 0 HE1 HIS A 148 -21.428 4.987 1.700 1.00 9.19 H new ATOM 0 HE2 HIS A 148 -20.448 6.402 3.570 1.00 9.33 H new TER 479 HIS A 148