USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 160:sc= 0.153 (180deg=0.0693) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.173 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2.1) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 0.514 (180deg=0.284) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.038 -14.564 7.382 1.00 0.00 N ATOM 2 CA MET A 1 -8.891 -13.989 6.290 1.00 0.00 C ATOM 3 C MET A 1 -10.342 -13.841 6.771 1.00 0.00 C ATOM 4 O MET A 1 -10.735 -14.445 7.755 1.00 0.00 O ATOM 5 CB MET A 1 -8.799 -14.982 5.122 1.00 0.00 C ATOM 6 CG MET A 1 -7.758 -14.497 4.107 1.00 0.00 C ATOM 7 SD MET A 1 -6.112 -15.072 4.591 1.00 0.00 S ATOM 8 CE MET A 1 -5.162 -13.818 3.696 1.00 0.00 C ATOM 0 H1 MET A 1 -7.174 -14.971 6.970 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.781 -13.813 8.054 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.567 -15.308 7.881 1.00 0.00 H new ATOM 0 HA MET A 1 -8.555 -12.996 5.992 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.525 -15.970 5.493 1.00 0.00 H new ATOM 0 HB3 MET A 1 -9.771 -15.081 4.640 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.005 -14.870 3.113 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.771 -13.408 4.052 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.097 -13.985 3.857 1.00 0.00 H new ATOM 0 HE2 MET A 1 -5.383 -13.886 2.631 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.433 -12.827 4.060 1.00 0.00 H new ATOM 20 N ASP A 2 -11.134 -13.044 6.086 1.00 0.00 N ATOM 21 CA ASP A 2 -12.561 -12.849 6.496 1.00 0.00 C ATOM 22 C ASP A 2 -13.402 -12.234 5.361 1.00 0.00 C ATOM 23 O ASP A 2 -14.369 -12.829 4.923 1.00 0.00 O ATOM 24 CB ASP A 2 -12.505 -11.911 7.709 1.00 0.00 C ATOM 25 CG ASP A 2 -13.707 -12.177 8.615 1.00 0.00 C ATOM 26 OD1 ASP A 2 -14.784 -11.706 8.285 1.00 0.00 O ATOM 27 OD2 ASP A 2 -13.530 -12.845 9.619 1.00 0.00 O ATOM 0 H ASP A 2 -10.850 -12.520 5.258 1.00 0.00 H new ATOM 0 HA ASP A 2 -13.040 -13.799 6.733 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.578 -12.068 8.261 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.508 -10.872 7.379 1.00 0.00 H new ATOM 32 N ARG A 3 -13.049 -11.057 4.888 1.00 0.00 N ATOM 33 CA ARG A 3 -13.836 -10.405 3.785 1.00 0.00 C ATOM 34 C ARG A 3 -12.987 -10.241 2.516 1.00 0.00 C ATOM 35 O ARG A 3 -13.363 -10.712 1.459 1.00 0.00 O ATOM 36 CB ARG A 3 -14.244 -9.030 4.326 1.00 0.00 C ATOM 37 CG ARG A 3 -15.526 -9.149 5.156 1.00 0.00 C ATOM 38 CD ARG A 3 -15.399 -8.309 6.433 1.00 0.00 C ATOM 39 NE ARG A 3 -14.490 -9.083 7.329 1.00 0.00 N ATOM 40 CZ ARG A 3 -13.614 -8.465 8.075 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.942 -8.085 9.282 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.410 -8.233 7.613 1.00 0.00 N ATOM 0 H ARG A 3 -12.248 -10.519 5.219 1.00 0.00 H new ATOM 0 HA ARG A 3 -14.698 -11.012 3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.442 -8.619 4.939 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.400 -8.337 3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -16.381 -8.811 4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.708 -10.193 5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.989 -7.323 6.215 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.372 -8.154 6.900 1.00 0.00 H new ATOM 0 HE ARG A 3 -14.553 -10.101 7.359 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.879 -8.271 9.638 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.261 -7.602 9.868 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.158 -8.535 6.672 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.725 -7.750 8.194 1.00 0.00 H new ATOM 56 N GLU A 4 -11.855 -9.571 2.625 1.00 0.00 N ATOM 57 CA GLU A 4 -10.939 -9.334 1.454 1.00 0.00 C ATOM 58 C GLU A 4 -11.645 -8.551 0.325 1.00 0.00 C ATOM 59 O GLU A 4 -11.257 -8.636 -0.826 1.00 0.00 O ATOM 60 CB GLU A 4 -10.486 -10.716 0.962 1.00 0.00 C ATOM 61 CG GLU A 4 -9.545 -11.357 1.988 1.00 0.00 C ATOM 62 CD GLU A 4 -10.065 -12.746 2.360 1.00 0.00 C ATOM 63 OE1 GLU A 4 -9.685 -13.698 1.700 1.00 0.00 O ATOM 64 OE2 GLU A 4 -10.835 -12.831 3.302 1.00 0.00 O ATOM 0 H GLU A 4 -11.521 -9.169 3.501 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.087 -8.725 1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.354 -11.356 0.803 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.979 -10.621 0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.538 -11.432 1.577 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.480 -10.731 2.878 1.00 0.00 H new ATOM 71 N MET A 5 -12.671 -7.788 0.647 1.00 0.00 N ATOM 72 CA MET A 5 -13.404 -6.992 -0.398 1.00 0.00 C ATOM 73 C MET A 5 -14.313 -5.920 0.235 1.00 0.00 C ATOM 74 O MET A 5 -14.370 -4.805 -0.249 1.00 0.00 O ATOM 75 CB MET A 5 -14.223 -8.002 -1.227 1.00 0.00 C ATOM 76 CG MET A 5 -15.203 -8.794 -0.350 1.00 0.00 C ATOM 77 SD MET A 5 -15.574 -10.380 -1.144 1.00 0.00 S ATOM 78 CE MET A 5 -17.355 -10.136 -1.350 1.00 0.00 C ATOM 0 H MET A 5 -13.033 -7.683 1.595 1.00 0.00 H new ATOM 0 HA MET A 5 -12.700 -6.449 -1.029 1.00 0.00 H new ATOM 0 HB2 MET A 5 -14.775 -7.473 -2.003 1.00 0.00 H new ATOM 0 HB3 MET A 5 -13.547 -8.692 -1.731 1.00 0.00 H new ATOM 0 HG2 MET A 5 -14.772 -8.961 0.637 1.00 0.00 H new ATOM 0 HG3 MET A 5 -16.121 -8.224 -0.205 1.00 0.00 H new ATOM 0 HE1 MET A 5 -17.789 -11.013 -1.830 1.00 0.00 H new ATOM 0 HE2 MET A 5 -17.818 -9.990 -0.374 1.00 0.00 H new ATOM 0 HE3 MET A 5 -17.533 -9.258 -1.970 1.00 0.00 H new ATOM 88 N ALA A 6 -15.021 -6.249 1.299 1.00 0.00 N ATOM 89 CA ALA A 6 -15.933 -5.260 1.970 1.00 0.00 C ATOM 90 C ALA A 6 -15.171 -4.003 2.424 1.00 0.00 C ATOM 91 O ALA A 6 -15.602 -2.895 2.168 1.00 0.00 O ATOM 92 CB ALA A 6 -16.518 -6.001 3.178 1.00 0.00 C ATOM 0 H ALA A 6 -15.004 -7.172 1.734 1.00 0.00 H new ATOM 0 HA ALA A 6 -16.707 -4.912 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -17.195 -5.339 3.718 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -17.065 -6.880 2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.710 -6.312 3.840 1.00 0.00 H new ATOM 98 N ALA A 7 -14.049 -4.168 3.088 1.00 0.00 N ATOM 99 CA ALA A 7 -13.259 -2.987 3.556 1.00 0.00 C ATOM 100 C ALA A 7 -12.065 -2.754 2.624 1.00 0.00 C ATOM 101 O ALA A 7 -10.974 -3.250 2.849 1.00 0.00 O ATOM 102 CB ALA A 7 -12.803 -3.331 4.976 1.00 0.00 C ATOM 0 H ALA A 7 -13.647 -5.075 3.326 1.00 0.00 H new ATOM 0 HA ALA A 7 -13.844 -2.068 3.549 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -12.217 -2.506 5.380 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.675 -3.500 5.607 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -12.192 -4.233 4.953 1.00 0.00 H new ATOM 108 N SER A 8 -12.278 -1.999 1.577 1.00 0.00 N ATOM 109 CA SER A 8 -11.179 -1.707 0.600 1.00 0.00 C ATOM 110 C SER A 8 -10.404 -0.447 1.018 1.00 0.00 C ATOM 111 O SER A 8 -10.829 0.283 1.896 1.00 0.00 O ATOM 112 CB SER A 8 -11.872 -1.501 -0.754 1.00 0.00 C ATOM 113 OG SER A 8 -12.914 -0.536 -0.626 1.00 0.00 O ATOM 0 H SER A 8 -13.174 -1.567 1.353 1.00 0.00 H new ATOM 0 HA SER A 8 -10.452 -2.518 0.556 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.146 -1.169 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.282 -2.446 -1.110 1.00 0.00 H new ATOM 0 HG SER A 8 -13.350 -0.409 -1.494 1.00 0.00 H new ATOM 119 N ALA A 9 -9.272 -0.203 0.386 1.00 0.00 N ATOM 120 CA ALA A 9 -8.406 0.996 0.686 1.00 0.00 C ATOM 121 C ALA A 9 -7.723 0.929 2.070 1.00 0.00 C ATOM 122 O ALA A 9 -6.997 1.840 2.425 1.00 0.00 O ATOM 123 CB ALA A 9 -9.318 2.227 0.585 1.00 0.00 C ATOM 0 H ALA A 9 -8.901 -0.805 -0.349 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.584 1.037 -0.029 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.739 3.127 0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.735 2.289 -0.420 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.128 2.140 1.309 1.00 0.00 H new ATOM 129 N GLY A 10 -7.929 -0.114 2.849 1.00 0.00 N ATOM 130 CA GLY A 10 -7.272 -0.203 4.192 1.00 0.00 C ATOM 131 C GLY A 10 -6.087 -1.168 4.106 1.00 0.00 C ATOM 132 O GLY A 10 -4.947 -0.773 4.266 1.00 0.00 O ATOM 0 H GLY A 10 -8.525 -0.906 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.932 0.782 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.987 -0.550 4.938 1.00 0.00 H new ATOM 136 N GLY A 11 -6.362 -2.429 3.848 1.00 0.00 N ATOM 137 CA GLY A 11 -5.277 -3.456 3.736 1.00 0.00 C ATOM 138 C GLY A 11 -4.255 -3.045 2.667 1.00 0.00 C ATOM 139 O GLY A 11 -3.068 -3.237 2.851 1.00 0.00 O ATOM 0 H GLY A 11 -7.305 -2.792 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.778 -3.573 4.698 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.709 -4.424 3.481 1.00 0.00 H new ATOM 143 N ALA A 12 -4.708 -2.482 1.566 1.00 0.00 N ATOM 144 CA ALA A 12 -3.770 -2.047 0.476 1.00 0.00 C ATOM 145 C ALA A 12 -2.745 -1.033 1.014 1.00 0.00 C ATOM 146 O ALA A 12 -1.568 -1.126 0.714 1.00 0.00 O ATOM 147 CB ALA A 12 -4.654 -1.401 -0.596 1.00 0.00 C ATOM 0 H ALA A 12 -5.694 -2.305 1.376 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.202 -2.887 0.077 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.032 -1.060 -1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.375 -2.132 -0.962 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.184 -0.551 -0.167 1.00 0.00 H new ATOM 153 N VAL A 13 -3.187 -0.079 1.808 1.00 0.00 N ATOM 154 CA VAL A 13 -2.250 0.947 2.384 1.00 0.00 C ATOM 155 C VAL A 13 -1.190 0.244 3.249 1.00 0.00 C ATOM 156 O VAL A 13 -0.024 0.597 3.212 1.00 0.00 O ATOM 157 CB VAL A 13 -3.130 1.893 3.222 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.261 2.853 4.042 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.028 2.718 2.294 1.00 0.00 C ATOM 0 H VAL A 13 -4.163 0.033 2.083 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.714 1.504 1.616 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.736 1.289 3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.901 3.513 4.627 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.620 2.281 4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.643 3.449 3.370 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.650 3.387 2.889 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.409 3.306 1.616 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.665 2.049 1.715 1.00 0.00 H new ATOM 169 N PHE A 14 -1.588 -0.751 4.013 1.00 0.00 N ATOM 170 CA PHE A 14 -0.612 -1.493 4.874 1.00 0.00 C ATOM 171 C PHE A 14 0.364 -2.289 3.992 1.00 0.00 C ATOM 172 O PHE A 14 1.546 -2.334 4.272 1.00 0.00 O ATOM 173 CB PHE A 14 -1.455 -2.432 5.746 1.00 0.00 C ATOM 174 CG PHE A 14 -0.626 -2.938 6.906 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.553 -2.196 8.092 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.069 -4.149 6.796 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.215 -2.665 9.166 1.00 0.00 C ATOM 178 CE2 PHE A 14 0.837 -4.617 7.870 1.00 0.00 C ATOM 179 CZ PHE A 14 0.910 -3.875 9.055 1.00 0.00 C ATOM 0 H PHE A 14 -2.551 -1.080 4.076 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.012 -0.821 5.488 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.334 -1.906 6.118 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.814 -3.271 5.150 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.089 -1.262 8.179 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.013 -4.722 5.883 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.271 -2.093 10.080 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.373 -5.551 7.784 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.502 -4.236 9.883 1.00 0.00 H new ATOM 189 N VAL A 15 -0.121 -2.907 2.934 1.00 0.00 N ATOM 190 CA VAL A 15 0.773 -3.701 2.020 1.00 0.00 C ATOM 191 C VAL A 15 1.855 -2.782 1.419 1.00 0.00 C ATOM 192 O VAL A 15 3.008 -3.166 1.313 1.00 0.00 O ATOM 193 CB VAL A 15 -0.151 -4.276 0.928 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.673 -4.961 -0.169 1.00 0.00 C ATOM 195 CG2 VAL A 15 -1.101 -5.311 1.545 1.00 0.00 C ATOM 0 H VAL A 15 -1.104 -2.895 2.663 1.00 0.00 H new ATOM 0 HA VAL A 15 1.297 -4.501 2.543 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.720 -3.454 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.004 -5.361 -0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.348 -4.236 -0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.254 -5.774 0.266 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.752 -5.715 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.520 -6.120 1.988 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.707 -4.835 2.316 1.00 0.00 H new ATOM 205 N GLY A 16 1.487 -1.578 1.037 1.00 0.00 N ATOM 206 CA GLY A 16 2.477 -0.620 0.450 1.00 0.00 C ATOM 207 C GLY A 16 3.511 -0.223 1.514 1.00 0.00 C ATOM 208 O GLY A 16 4.685 -0.105 1.221 1.00 0.00 O ATOM 0 H GLY A 16 0.535 -1.218 1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.977 -1.077 -0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.963 0.267 0.080 1.00 0.00 H new ATOM 212 N LEU A 17 3.077 -0.024 2.741 1.00 0.00 N ATOM 213 CA LEU A 17 4.025 0.362 3.838 1.00 0.00 C ATOM 214 C LEU A 17 5.010 -0.786 4.120 1.00 0.00 C ATOM 215 O LEU A 17 6.190 -0.555 4.316 1.00 0.00 O ATOM 216 CB LEU A 17 3.146 0.647 5.062 1.00 0.00 C ATOM 217 CG LEU A 17 3.876 1.591 6.023 1.00 0.00 C ATOM 218 CD1 LEU A 17 3.901 3.008 5.443 1.00 0.00 C ATOM 219 CD2 LEU A 17 3.148 1.611 7.369 1.00 0.00 C ATOM 0 H LEU A 17 2.103 -0.113 3.029 1.00 0.00 H new ATOM 0 HA LEU A 17 4.626 1.232 3.572 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.203 1.094 4.747 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.903 -0.286 5.570 1.00 0.00 H new ATOM 0 HG LEU A 17 4.898 1.239 6.161 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.421 3.674 6.131 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.420 3.000 4.484 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.880 3.361 5.300 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.667 2.282 8.053 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.125 1.959 7.224 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.133 0.605 7.789 1.00 0.00 H new ATOM 231 N VAL A 18 4.532 -2.013 4.131 1.00 0.00 N ATOM 232 CA VAL A 18 5.434 -3.186 4.389 1.00 0.00 C ATOM 233 C VAL A 18 6.491 -3.265 3.273 1.00 0.00 C ATOM 234 O VAL A 18 7.652 -3.529 3.531 1.00 0.00 O ATOM 235 CB VAL A 18 4.523 -4.430 4.387 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.359 -5.705 4.556 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.520 -4.346 5.546 1.00 0.00 C ATOM 0 H VAL A 18 3.553 -2.252 3.972 1.00 0.00 H new ATOM 0 HA VAL A 18 5.966 -3.105 5.337 1.00 0.00 H new ATOM 0 HB VAL A 18 3.993 -4.463 3.435 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.701 -6.574 4.553 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.071 -5.785 3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.900 -5.663 5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.880 -5.228 5.538 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.060 -4.298 6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.907 -3.452 5.433 1.00 0.00 H new ATOM 247 N LEU A 19 6.091 -3.025 2.041 1.00 0.00 N ATOM 248 CA LEU A 19 7.055 -3.071 0.895 1.00 0.00 C ATOM 249 C LEU A 19 8.075 -1.925 1.017 1.00 0.00 C ATOM 250 O LEU A 19 9.245 -2.110 0.738 1.00 0.00 O ATOM 251 CB LEU A 19 6.202 -2.914 -0.370 1.00 0.00 C ATOM 252 CG LEU A 19 6.938 -3.522 -1.567 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.810 -5.047 -1.536 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.325 -2.989 -2.864 1.00 0.00 C ATOM 0 H LEU A 19 5.131 -2.798 1.782 1.00 0.00 H new ATOM 0 HA LEU A 19 7.624 -4.001 0.874 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.239 -3.406 -0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.998 -1.859 -0.554 1.00 0.00 H new ATOM 0 HG LEU A 19 7.992 -3.248 -1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.336 -5.474 -2.390 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.246 -5.430 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.757 -5.325 -1.582 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.848 -3.421 -3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.271 -3.263 -2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.419 -1.903 -2.892 1.00 0.00 H new ATOM 266 N LEU A 20 7.633 -0.757 1.441 1.00 0.00 N ATOM 267 CA LEU A 20 8.563 0.410 1.600 1.00 0.00 C ATOM 268 C LEU A 20 9.665 0.056 2.611 1.00 0.00 C ATOM 269 O LEU A 20 10.823 0.364 2.403 1.00 0.00 O ATOM 270 CB LEU A 20 7.694 1.565 2.115 1.00 0.00 C ATOM 271 CG LEU A 20 8.478 2.883 2.048 1.00 0.00 C ATOM 272 CD1 LEU A 20 7.587 3.990 1.479 1.00 0.00 C ATOM 273 CD2 LEU A 20 8.936 3.276 3.456 1.00 0.00 C ATOM 0 H LEU A 20 6.661 -0.564 1.684 1.00 0.00 H new ATOM 0 HA LEU A 20 9.057 0.679 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.786 1.642 1.517 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.384 1.368 3.141 1.00 0.00 H new ATOM 0 HG LEU A 20 9.346 2.751 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.149 4.923 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.260 3.715 0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.716 4.122 2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.493 4.212 3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.065 3.403 4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.576 2.493 3.862 1.00 0.00 H new ATOM 285 N THR A 21 9.306 -0.597 3.696 1.00 0.00 N ATOM 286 CA THR A 21 10.321 -0.995 4.728 1.00 0.00 C ATOM 287 C THR A 21 11.246 -2.085 4.152 1.00 0.00 C ATOM 288 O THR A 21 12.405 -2.168 4.511 1.00 0.00 O ATOM 289 CB THR A 21 9.511 -1.529 5.921 1.00 0.00 C ATOM 290 OG1 THR A 21 8.593 -0.531 6.350 1.00 0.00 O ATOM 291 CG2 THR A 21 10.443 -1.882 7.083 1.00 0.00 C ATOM 0 H THR A 21 8.348 -0.872 3.911 1.00 0.00 H new ATOM 0 HA THR A 21 10.957 -0.162 5.029 1.00 0.00 H new ATOM 0 HB THR A 21 8.974 -2.425 5.609 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.799 -0.549 5.776 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.855 -2.258 7.920 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.150 -2.647 6.763 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.989 -0.992 7.395 1.00 0.00 H new ATOM 299 N LEU A 22 10.735 -2.910 3.262 1.00 0.00 N ATOM 300 CA LEU A 22 11.559 -3.999 2.642 1.00 0.00 C ATOM 301 C LEU A 22 12.608 -3.413 1.678 1.00 0.00 C ATOM 302 O LEU A 22 13.687 -3.961 1.539 1.00 0.00 O ATOM 303 CB LEU A 22 10.556 -4.875 1.881 1.00 0.00 C ATOM 304 CG LEU A 22 11.098 -6.300 1.744 1.00 0.00 C ATOM 305 CD1 LEU A 22 10.934 -7.047 3.070 1.00 0.00 C ATOM 306 CD2 LEU A 22 10.315 -7.033 0.651 1.00 0.00 C ATOM 0 H LEU A 22 9.769 -2.872 2.936 1.00 0.00 H new ATOM 0 HA LEU A 22 12.112 -4.565 3.392 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.602 -4.890 2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.369 -4.453 0.894 1.00 0.00 H new ATOM 0 HG LEU A 22 12.155 -6.261 1.481 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.321 -8.061 2.967 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.486 -6.525 3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.878 -7.088 3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.697 -8.049 0.549 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.259 -7.067 0.921 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.431 -6.505 -0.296 1.00 0.00 H new ATOM 318 N SER A 23 12.292 -2.310 1.023 1.00 0.00 N ATOM 319 CA SER A 23 13.237 -1.648 0.057 1.00 0.00 C ATOM 320 C SER A 23 13.631 -2.598 -1.094 1.00 0.00 C ATOM 321 O SER A 23 14.799 -2.910 -1.272 1.00 0.00 O ATOM 322 CB SER A 23 14.459 -1.224 0.884 1.00 0.00 C ATOM 323 OG SER A 23 14.028 -0.483 2.021 1.00 0.00 O ATOM 0 H SER A 23 11.396 -1.832 1.122 1.00 0.00 H new ATOM 0 HA SER A 23 12.770 -0.788 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.020 -2.103 1.201 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.131 -0.619 0.276 1.00 0.00 H new ATOM 0 HG SER A 23 14.807 -0.213 2.550 1.00 0.00 H new ATOM 329 N PRO A 24 12.640 -3.029 -1.852 1.00 0.00 N ATOM 330 CA PRO A 24 12.894 -3.948 -2.998 1.00 0.00 C ATOM 331 C PRO A 24 13.575 -3.198 -4.153 1.00 0.00 C ATOM 332 O PRO A 24 13.226 -2.068 -4.461 1.00 0.00 O ATOM 333 CB PRO A 24 11.498 -4.420 -3.402 1.00 0.00 C ATOM 334 CG PRO A 24 10.578 -3.339 -2.939 1.00 0.00 C ATOM 335 CD PRO A 24 11.207 -2.717 -1.723 1.00 0.00 C ATOM 0 HA PRO A 24 13.558 -4.773 -2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 24 11.427 -4.565 -4.480 1.00 0.00 H new ATOM 0 HB3 PRO A 24 11.253 -5.374 -2.935 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.433 -2.594 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 24 9.595 -3.745 -2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.036 -1.641 -1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 24 10.791 -3.131 -0.805 1.00 0.00 H new ATOM 343 N HIS A 25 14.539 -3.824 -4.789 1.00 0.00 N ATOM 344 CA HIS A 25 15.259 -3.169 -5.935 1.00 0.00 C ATOM 345 C HIS A 25 14.291 -2.868 -7.096 1.00 0.00 C ATOM 346 O HIS A 25 14.484 -1.912 -7.825 1.00 0.00 O ATOM 347 CB HIS A 25 16.379 -4.139 -6.356 1.00 0.00 C ATOM 348 CG HIS A 25 15.826 -5.391 -6.993 1.00 0.00 C ATOM 349 ND1 HIS A 25 15.577 -5.481 -8.354 1.00 0.00 N ATOM 350 CD2 HIS A 25 15.474 -6.611 -6.468 1.00 0.00 C ATOM 351 CE1 HIS A 25 15.099 -6.713 -8.599 1.00 0.00 C ATOM 352 NE2 HIS A 25 15.015 -7.444 -7.485 1.00 0.00 N ATOM 0 H HIS A 25 14.861 -4.765 -4.564 1.00 0.00 H new ATOM 0 HA HIS A 25 15.679 -2.207 -5.643 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.048 -3.640 -7.057 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.974 -4.408 -5.483 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.543 -6.883 -5.425 1.00 0.00 H new ATOM 0 HE1 HIS A 25 14.817 -7.069 -9.579 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.686 -8.405 -7.398 1.00 0.00 H new ATOM 360 N TYR A 26 13.256 -3.664 -7.263 1.00 0.00 N ATOM 361 CA TYR A 26 12.270 -3.425 -8.362 1.00 0.00 C ATOM 362 C TYR A 26 10.916 -3.003 -7.765 1.00 0.00 C ATOM 363 O TYR A 26 10.567 -3.405 -6.668 1.00 0.00 O ATOM 364 CB TYR A 26 12.174 -4.753 -9.142 1.00 0.00 C ATOM 365 CG TYR A 26 11.231 -5.734 -8.472 1.00 0.00 C ATOM 366 CD1 TYR A 26 11.703 -6.606 -7.483 1.00 0.00 C ATOM 367 CD2 TYR A 26 9.882 -5.766 -8.846 1.00 0.00 C ATOM 368 CE1 TYR A 26 10.826 -7.508 -6.870 1.00 0.00 C ATOM 369 CE2 TYR A 26 9.006 -6.668 -8.233 1.00 0.00 C ATOM 370 CZ TYR A 26 9.478 -7.539 -7.245 1.00 0.00 C ATOM 371 OH TYR A 26 8.614 -8.429 -6.640 1.00 0.00 O ATOM 0 H TYR A 26 13.054 -4.475 -6.678 1.00 0.00 H new ATOM 0 HA TYR A 26 12.576 -2.619 -9.029 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.830 -4.554 -10.157 1.00 0.00 H new ATOM 0 HB3 TYR A 26 13.165 -5.199 -9.223 1.00 0.00 H new ATOM 0 HD1 TYR A 26 12.743 -6.582 -7.194 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.517 -5.094 -9.609 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.190 -8.181 -6.107 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.966 -6.692 -8.522 1.00 0.00 H new ATOM 0 HH TYR A 26 7.715 -8.319 -7.015 1.00 0.00 H new ATOM 381 N LYS A 27 10.164 -2.200 -8.481 1.00 0.00 N ATOM 382 CA LYS A 27 8.826 -1.737 -7.980 1.00 0.00 C ATOM 383 C LYS A 27 8.005 -1.087 -9.109 1.00 0.00 C ATOM 384 O LYS A 27 8.596 -0.522 -10.020 1.00 0.00 O ATOM 385 CB LYS A 27 9.107 -0.729 -6.853 1.00 0.00 C ATOM 386 CG LYS A 27 9.820 0.517 -7.394 1.00 0.00 C ATOM 387 CD LYS A 27 10.653 1.163 -6.281 1.00 0.00 C ATOM 388 CE LYS A 27 12.117 1.269 -6.721 1.00 0.00 C ATOM 389 NZ LYS A 27 12.696 -0.095 -6.544 1.00 0.00 N ATOM 390 OXT LYS A 27 6.792 -1.165 -9.041 1.00 0.00 O ATOM 0 H LYS A 27 10.421 -1.841 -9.400 1.00 0.00 H new ATOM 0 HA LYS A 27 8.236 -2.577 -7.615 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.170 -0.439 -6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.721 -1.199 -6.085 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.463 0.245 -8.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.088 1.230 -7.774 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.261 2.153 -6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.580 0.570 -5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.191 1.593 -7.759 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.654 2.002 -6.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.427 -0.258 -7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.120 -0.172 -5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.945 -0.807 -6.646 1.00 0.00 H new TER 404 LYS A 27