USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 Set 1.1: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 102 23Y OC2 : rot 180:sc= 0 USER MOD Set 2.1: A 15 GLN : amide:sc= 0.0369 K(o=0.076,f=-0.9) USER MOD Set 2.2: A 101 23Y OB3 : rot -159:sc= 0.0387 USER MOD Set 3.1: A 14 HIS : no HE2:sc= 0.348 K(o=0.73,f=-0.25) USER MOD Set 3.2: A 16 LYS NZ :NH3+ 137:sc= 0.381 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -177:sc= 0 (180deg=-0.00407) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 34:sc= 0.246 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0289 X(o=-0.029,f=-0.0058) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot -160:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot -95:sc= 0.0973 USER MOD Single : A 101 23Y OF3 : rot 63:sc= 0.022 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0.102 USER MOD Single : A 101 23Y OF6 : rot -31:sc= 0.00682 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -95:sc= 0.0727 USER MOD Single : A 102 23Y OF3 : rot 63:sc= 0.0201 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.0767 USER MOD Single : A 102 23Y OF6 : rot 27:sc= 0.00833 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 73.273 81.407 5.769 1.00 0.00 N ATOM 2 CA ASP A 1 74.515 81.038 5.049 1.00 0.00 C ATOM 3 C ASP A 1 74.607 79.494 4.901 1.00 0.00 C ATOM 4 O ASP A 1 74.551 78.765 5.897 1.00 0.00 O ATOM 5 CB ASP A 1 75.730 81.621 5.800 1.00 0.00 C ATOM 6 CG ASP A 1 75.806 83.136 5.693 1.00 0.00 C ATOM 7 OD1 ASP A 1 76.374 83.640 4.705 1.00 0.00 O ATOM 8 OD2 ASP A 1 75.207 83.811 6.553 1.00 0.00 O ATOM 0 H1 ASP A 1 73.195 82.443 5.818 1.00 0.00 H new ATOM 0 H2 ASP A 1 72.451 81.022 5.262 1.00 0.00 H new ATOM 0 H3 ASP A 1 73.301 81.016 6.732 1.00 0.00 H new ATOM 0 HA ASP A 1 74.505 81.459 4.043 1.00 0.00 H new ATOM 0 HB2 ASP A 1 75.675 81.336 6.851 1.00 0.00 H new ATOM 0 HB3 ASP A 1 76.645 81.185 5.399 1.00 0.00 H new ATOM 15 N ALA A 2 74.729 78.998 3.658 1.00 0.00 N ATOM 16 CA ALA A 2 74.902 77.549 3.395 1.00 0.00 C ATOM 17 C ALA A 2 76.408 77.138 3.435 1.00 0.00 C ATOM 18 O ALA A 2 77.110 77.139 2.419 1.00 0.00 O ATOM 19 CB ALA A 2 74.199 77.260 2.057 1.00 0.00 C ATOM 0 H ALA A 2 74.712 79.574 2.817 1.00 0.00 H new ATOM 0 HA ALA A 2 74.446 76.935 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 2 74.297 76.202 1.816 1.00 0.00 H new ATOM 0 HB2 ALA A 2 73.143 77.517 2.138 1.00 0.00 H new ATOM 0 HB3 ALA A 2 74.658 77.856 1.268 1.00 0.00 H new ATOM 25 N GLU A 3 76.880 76.790 4.642 1.00 0.00 N ATOM 26 CA GLU A 3 78.250 76.267 4.865 1.00 0.00 C ATOM 27 C GLU A 3 78.165 74.715 4.983 1.00 0.00 C ATOM 28 O GLU A 3 77.636 74.168 5.958 1.00 0.00 O ATOM 29 CB GLU A 3 78.825 76.975 6.119 1.00 0.00 C ATOM 30 CG GLU A 3 80.280 76.584 6.481 1.00 0.00 C ATOM 31 CD GLU A 3 80.848 77.380 7.642 1.00 0.00 C ATOM 32 OE1 GLU A 3 81.404 78.471 7.403 1.00 0.00 O ATOM 33 OE2 GLU A 3 80.776 76.897 8.791 1.00 0.00 O ATOM 0 H GLU A 3 76.327 76.861 5.496 1.00 0.00 H new ATOM 0 HA GLU A 3 78.932 76.476 4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 3 78.783 78.053 5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 3 78.182 76.752 6.971 1.00 0.00 H new ATOM 0 HG2 GLU A 3 80.312 75.523 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 3 80.915 76.728 5.607 1.00 0.00 H new ATOM 40 N PHE A 4 78.665 74.007 3.959 1.00 0.00 N ATOM 41 CA PHE A 4 78.661 72.522 3.930 1.00 0.00 C ATOM 42 C PHE A 4 79.900 72.039 3.119 1.00 0.00 C ATOM 43 O PHE A 4 80.063 72.399 1.948 1.00 0.00 O ATOM 44 CB PHE A 4 77.317 71.998 3.342 1.00 0.00 C ATOM 45 CG PHE A 4 76.986 70.553 3.752 1.00 0.00 C ATOM 46 CD1 PHE A 4 77.426 69.471 2.983 1.00 0.00 C ATOM 47 CD2 PHE A 4 76.255 70.312 4.921 1.00 0.00 C ATOM 48 CE1 PHE A 4 77.132 68.166 3.374 1.00 0.00 C ATOM 49 CE2 PHE A 4 75.959 69.007 5.309 1.00 0.00 C ATOM 50 CZ PHE A 4 76.393 67.936 4.532 1.00 0.00 C ATOM 0 H PHE A 4 79.081 74.435 3.132 1.00 0.00 H new ATOM 0 HA PHE A 4 78.735 72.116 4.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 76.508 72.653 3.667 1.00 0.00 H new ATOM 0 HB3 PHE A 4 77.358 72.058 2.254 1.00 0.00 H new ATOM 0 HD1 PHE A 4 77.996 69.647 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 4 75.919 71.142 5.525 1.00 0.00 H new ATOM 0 HE1 PHE A 4 77.477 67.333 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 4 75.394 68.826 6.211 1.00 0.00 H new ATOM 0 HZ PHE A 4 76.156 66.925 4.828 1.00 0.00 H new ATOM 60 N ARG A 5 80.768 71.223 3.742 1.00 0.00 N ATOM 61 CA ARG A 5 81.968 70.650 3.062 1.00 0.00 C ATOM 62 C ARG A 5 81.980 69.089 3.098 1.00 0.00 C ATOM 63 O ARG A 5 81.813 68.458 2.052 1.00 0.00 O ATOM 64 CB ARG A 5 83.269 71.402 3.489 1.00 0.00 C ATOM 65 CG ARG A 5 83.764 71.292 4.957 1.00 0.00 C ATOM 66 CD ARG A 5 85.028 72.129 5.234 1.00 0.00 C ATOM 67 NE ARG A 5 85.442 71.932 6.652 1.00 0.00 N ATOM 68 CZ ARG A 5 86.295 72.704 7.331 1.00 0.00 C ATOM 69 NH1 ARG A 5 86.889 73.759 6.828 1.00 0.00 N ATOM 70 NH2 ARG A 5 86.553 72.392 8.568 1.00 0.00 N ATOM 0 H ARG A 5 80.670 70.939 4.717 1.00 0.00 H new ATOM 0 HA ARG A 5 81.915 70.842 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 5 84.076 71.053 2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 5 83.122 72.460 3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 5 82.968 71.615 5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 5 83.970 70.247 5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 5 85.832 71.829 4.562 1.00 0.00 H new ATOM 0 HD3 ARG A 5 84.830 73.184 5.043 1.00 0.00 H new ATOM 0 HE ARG A 5 85.038 71.137 7.148 1.00 0.00 H new ATOM 0 HH11 ARG A 5 86.710 74.033 5.862 1.00 0.00 H new ATOM 0 HH12 ARG A 5 87.530 74.306 7.403 1.00 0.00 H new ATOM 0 HH21 ARG A 5 86.108 71.578 8.992 1.00 0.00 H new ATOM 0 HH22 ARG A 5 87.200 72.962 9.113 1.00 0.00 H new ATOM 84 N HIS A 6 82.163 68.464 4.274 1.00 0.00 N ATOM 85 CA HIS A 6 82.142 66.985 4.430 1.00 0.00 C ATOM 86 C HIS A 6 81.552 66.666 5.838 1.00 0.00 C ATOM 87 O HIS A 6 82.171 66.980 6.861 1.00 0.00 O ATOM 88 CB HIS A 6 83.578 66.428 4.219 1.00 0.00 C ATOM 89 CG HIS A 6 83.673 64.904 4.148 1.00 0.00 C ATOM 90 ND1 HIS A 6 83.493 64.178 2.978 1.00 0.00 N ATOM 91 CD2 HIS A 6 83.967 64.051 5.226 1.00 0.00 C ATOM 92 CE1 HIS A 6 83.700 62.915 3.473 1.00 0.00 C ATOM 93 NE2 HIS A 6 83.993 62.735 4.799 1.00 0.00 N ATOM 0 H HIS A 6 82.330 68.963 5.148 1.00 0.00 H new ATOM 0 HA HIS A 6 81.512 66.499 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 6 83.982 66.846 3.297 1.00 0.00 H new ATOM 0 HB3 HIS A 6 84.212 66.779 5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 6 84.147 64.376 6.240 1.00 0.00 H new ATOM 0 HE1 HIS A 6 83.632 62.061 2.816 1.00 0.00 H new ATOM 0 HE2 HIS A 6 84.177 61.878 5.321 1.00 0.00 H new ATOM 101 N ASP A 7 80.362 66.048 5.871 1.00 0.00 N ATOM 102 CA ASP A 7 79.685 65.645 7.130 1.00 0.00 C ATOM 103 C ASP A 7 79.275 64.143 6.992 1.00 0.00 C ATOM 104 O ASP A 7 78.433 63.779 6.162 1.00 0.00 O ATOM 105 CB ASP A 7 78.500 66.614 7.371 1.00 0.00 C ATOM 106 CG ASP A 7 77.881 66.500 8.757 1.00 0.00 C ATOM 107 OD1 ASP A 7 76.950 65.687 8.932 1.00 0.00 O ATOM 108 OD2 ASP A 7 78.327 67.217 9.676 1.00 0.00 O ATOM 0 H ASP A 7 79.835 65.810 5.030 1.00 0.00 H new ATOM 0 HA ASP A 7 80.327 65.717 8.008 1.00 0.00 H new ATOM 0 HB2 ASP A 7 78.844 67.637 7.221 1.00 0.00 H new ATOM 0 HB3 ASP A 7 77.730 66.424 6.623 1.00 0.00 H new ATOM 113 N SER A 8 79.917 63.269 7.782 1.00 0.00 N ATOM 114 CA SER A 8 79.652 61.805 7.766 1.00 0.00 C ATOM 115 C SER A 8 79.559 61.262 9.218 1.00 0.00 C ATOM 116 O SER A 8 80.525 61.361 9.985 1.00 0.00 O ATOM 117 CB SER A 8 80.753 61.062 6.968 1.00 0.00 C ATOM 118 OG SER A 8 82.045 61.188 7.570 1.00 0.00 O ATOM 0 H SER A 8 80.634 63.547 8.452 1.00 0.00 H new ATOM 0 HA SER A 8 78.698 61.627 7.270 1.00 0.00 H new ATOM 0 HB2 SER A 8 80.492 60.006 6.892 1.00 0.00 H new ATOM 0 HB3 SER A 8 80.789 61.455 5.952 1.00 0.00 H new ATOM 0 HG SER A 8 81.950 61.220 8.545 1.00 0.00 H new ATOM 124 N GLY A 9 78.421 60.653 9.578 1.00 0.00 N ATOM 125 CA GLY A 9 78.213 60.122 10.944 1.00 0.00 C ATOM 126 C GLY A 9 76.794 59.589 11.219 1.00 0.00 C ATOM 127 O GLY A 9 75.879 59.667 10.395 1.00 0.00 O ATOM 0 H GLY A 9 77.630 60.513 8.950 1.00 0.00 H new ATOM 0 HA2 GLY A 9 78.928 59.319 11.120 1.00 0.00 H new ATOM 0 HA3 GLY A 9 78.436 60.910 11.663 1.00 0.00 H new ATOM 131 N TYR A 10 76.641 59.028 12.423 1.00 0.00 N ATOM 132 CA TYR A 10 75.340 58.496 12.911 1.00 0.00 C ATOM 133 C TYR A 10 75.150 58.988 14.376 1.00 0.00 C ATOM 134 O TYR A 10 75.880 58.571 15.282 1.00 0.00 O ATOM 135 CB TYR A 10 75.302 56.941 12.816 1.00 0.00 C ATOM 136 CG TYR A 10 75.166 56.366 11.395 1.00 0.00 C ATOM 137 CD1 TYR A 10 76.307 56.100 10.631 1.00 0.00 C ATOM 138 CD2 TYR A 10 73.902 56.121 10.846 1.00 0.00 C ATOM 139 CE1 TYR A 10 76.185 55.608 9.333 1.00 0.00 C ATOM 140 CE2 TYR A 10 73.783 55.616 9.552 1.00 0.00 C ATOM 141 CZ TYR A 10 74.926 55.358 8.798 1.00 0.00 C ATOM 142 OH TYR A 10 74.820 54.856 7.530 1.00 0.00 O ATOM 0 H TYR A 10 77.404 58.925 13.092 1.00 0.00 H new ATOM 0 HA TYR A 10 74.521 58.861 12.290 1.00 0.00 H new ATOM 0 HB2 TYR A 10 76.214 56.545 13.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 74.468 56.578 13.417 1.00 0.00 H new ATOM 0 HD1 TYR A 10 77.287 56.277 11.049 1.00 0.00 H new ATOM 0 HD2 TYR A 10 73.015 56.324 11.427 1.00 0.00 H new ATOM 0 HE1 TYR A 10 77.069 55.421 8.742 1.00 0.00 H new ATOM 0 HE2 TYR A 10 72.806 55.425 9.134 1.00 0.00 H new ATOM 0 HH TYR A 10 73.874 54.736 7.304 1.00 0.00 H new ATOM 152 N GLU A 11 74.159 59.866 14.607 1.00 0.00 N ATOM 153 CA GLU A 11 73.815 60.350 15.974 1.00 0.00 C ATOM 154 C GLU A 11 72.703 59.440 16.584 1.00 0.00 C ATOM 155 O GLU A 11 71.501 59.691 16.451 1.00 0.00 O ATOM 156 CB GLU A 11 73.402 61.844 15.924 1.00 0.00 C ATOM 157 CG GLU A 11 74.552 62.858 15.700 1.00 0.00 C ATOM 158 CD GLU A 11 74.068 64.298 15.669 1.00 0.00 C ATOM 159 OE1 GLU A 11 73.807 64.867 16.749 1.00 0.00 O ATOM 160 OE2 GLU A 11 73.954 64.866 14.563 1.00 0.00 O ATOM 0 H GLU A 11 73.576 60.261 13.870 1.00 0.00 H new ATOM 0 HA GLU A 11 74.687 60.285 16.625 1.00 0.00 H new ATOM 0 HB2 GLU A 11 72.670 61.972 15.126 1.00 0.00 H new ATOM 0 HB3 GLU A 11 72.901 62.094 16.859 1.00 0.00 H new ATOM 0 HG2 GLU A 11 75.290 62.744 16.494 1.00 0.00 H new ATOM 0 HG3 GLU A 11 75.055 62.628 14.761 1.00 0.00 H new ATOM 167 N VAL A 12 73.136 58.354 17.240 1.00 0.00 N ATOM 168 CA VAL A 12 72.228 57.387 17.920 1.00 0.00 C ATOM 169 C VAL A 12 72.959 57.038 19.254 1.00 0.00 C ATOM 170 O VAL A 12 73.946 56.294 19.251 1.00 0.00 O ATOM 171 CB VAL A 12 71.908 56.130 17.035 1.00 0.00 C ATOM 172 CG1 VAL A 12 71.000 55.111 17.757 1.00 0.00 C ATOM 173 CG2 VAL A 12 71.230 56.447 15.679 1.00 0.00 C ATOM 0 H VAL A 12 74.123 58.111 17.321 1.00 0.00 H new ATOM 0 HA VAL A 12 71.241 57.811 18.106 1.00 0.00 H new ATOM 0 HB VAL A 12 72.898 55.714 16.847 1.00 0.00 H new ATOM 0 HG11 VAL A 12 70.811 54.262 17.100 1.00 0.00 H new ATOM 0 HG12 VAL A 12 71.493 54.764 18.665 1.00 0.00 H new ATOM 0 HG13 VAL A 12 70.054 55.586 18.017 1.00 0.00 H new ATOM 0 HG21 VAL A 12 71.048 55.519 15.138 1.00 0.00 H new ATOM 0 HG22 VAL A 12 70.283 56.956 15.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 71.882 57.090 15.088 1.00 0.00 H new ATOM 183 N HIS A 13 72.493 57.591 20.387 1.00 0.00 N ATOM 184 CA HIS A 13 73.159 57.397 21.707 1.00 0.00 C ATOM 185 C HIS A 13 72.648 56.117 22.451 1.00 0.00 C ATOM 186 O HIS A 13 73.420 55.171 22.628 1.00 0.00 O ATOM 187 CB HIS A 13 73.058 58.741 22.484 1.00 0.00 C ATOM 188 CG HIS A 13 73.902 58.808 23.756 1.00 0.00 C ATOM 189 ND1 HIS A 13 73.410 58.510 25.019 1.00 0.00 N ATOM 190 CD2 HIS A 13 75.259 59.174 23.822 1.00 0.00 C ATOM 191 CE1 HIS A 13 74.549 58.724 25.753 1.00 0.00 C ATOM 192 NE2 HIS A 13 75.703 59.124 25.130 1.00 0.00 N ATOM 0 H HIS A 13 71.659 58.177 20.426 1.00 0.00 H new ATOM 0 HA HIS A 13 74.220 57.173 21.594 1.00 0.00 H new ATOM 0 HB2 HIS A 13 73.360 59.552 21.821 1.00 0.00 H new ATOM 0 HB3 HIS A 13 72.015 58.916 22.747 1.00 0.00 H new ATOM 0 HD2 HIS A 13 75.866 59.454 22.973 1.00 0.00 H new ATOM 0 HE1 HIS A 13 74.537 58.577 26.823 1.00 0.00 H new ATOM 0 HE2 HIS A 13 76.624 59.326 25.519 1.00 0.00 H new ATOM 200 N HIS A 14 71.370 56.076 22.872 1.00 0.00 N ATOM 201 CA HIS A 14 70.764 54.880 23.516 1.00 0.00 C ATOM 202 C HIS A 14 69.381 54.605 22.847 1.00 0.00 C ATOM 203 O HIS A 14 68.359 55.188 23.220 1.00 0.00 O ATOM 204 CB HIS A 14 70.720 55.121 25.050 1.00 0.00 C ATOM 205 CG HIS A 14 70.357 53.890 25.882 1.00 0.00 C ATOM 206 ND1 HIS A 14 69.052 53.498 26.145 1.00 0.00 N ATOM 207 CD2 HIS A 14 71.268 53.051 26.549 1.00 0.00 C ATOM 208 CE1 HIS A 14 69.299 52.439 26.976 1.00 0.00 C ATOM 209 NE2 HIS A 14 70.591 52.071 27.259 1.00 0.00 N ATOM 0 H HIS A 14 70.726 56.862 22.779 1.00 0.00 H new ATOM 0 HA HIS A 14 71.351 53.973 23.370 1.00 0.00 H new ATOM 0 HB2 HIS A 14 71.694 55.487 25.374 1.00 0.00 H new ATOM 0 HB3 HIS A 14 69.997 55.910 25.259 1.00 0.00 H new ATOM 0 HD1 HIS A 14 68.168 53.886 25.816 1.00 0.00 H new ATOM 0 HD2 HIS A 14 72.342 53.155 26.513 1.00 0.00 H new ATOM 0 HE1 HIS A 14 68.476 51.891 27.410 1.00 0.00 H new ATOM 217 N GLN A 15 69.364 53.718 21.837 1.00 0.00 N ATOM 218 CA GLN A 15 68.118 53.317 21.129 1.00 0.00 C ATOM 219 C GLN A 15 68.238 51.806 20.770 1.00 0.00 C ATOM 220 O GLN A 15 68.744 51.441 19.703 1.00 0.00 O ATOM 221 CB GLN A 15 67.898 54.263 19.915 1.00 0.00 C ATOM 222 CG GLN A 15 66.517 54.153 19.218 1.00 0.00 C ATOM 223 CD GLN A 15 66.229 55.254 18.188 1.00 0.00 C ATOM 224 OE1 GLN A 15 66.995 56.180 17.941 1.00 0.00 O ATOM 225 NE2 GLN A 15 65.096 55.183 17.541 1.00 0.00 N ATOM 0 H GLN A 15 70.203 53.257 21.484 1.00 0.00 H new ATOM 0 HA GLN A 15 67.226 53.423 21.747 1.00 0.00 H new ATOM 0 HB2 GLN A 15 68.034 55.291 20.250 1.00 0.00 H new ATOM 0 HB3 GLN A 15 68.674 54.063 19.176 1.00 0.00 H new ATOM 0 HG2 GLN A 15 66.452 53.184 18.722 1.00 0.00 H new ATOM 0 HG3 GLN A 15 65.738 54.174 19.980 1.00 0.00 H new ATOM 0 HE21 GLN A 15 64.446 54.420 17.733 1.00 0.00 H new ATOM 0 HE22 GLN A 15 64.861 55.890 16.844 1.00 0.00 H new ATOM 234 N LYS A 16 67.776 50.920 21.674 1.00 0.00 N ATOM 235 CA LYS A 16 67.697 49.454 21.395 1.00 0.00 C ATOM 236 C LYS A 16 66.252 49.089 20.901 1.00 0.00 C ATOM 237 O LYS A 16 65.435 48.528 21.634 1.00 0.00 O ATOM 238 CB LYS A 16 68.194 48.661 22.646 1.00 0.00 C ATOM 239 CG LYS A 16 69.734 48.662 22.869 1.00 0.00 C ATOM 240 CD LYS A 16 70.234 47.757 24.027 1.00 0.00 C ATOM 241 CE LYS A 16 70.145 48.330 25.457 1.00 0.00 C ATOM 242 NZ LYS A 16 71.244 49.300 25.720 1.00 0.00 N ATOM 0 H LYS A 16 67.450 51.183 22.604 1.00 0.00 H new ATOM 0 HA LYS A 16 68.361 49.163 20.581 1.00 0.00 H new ATOM 0 HB2 LYS A 16 67.715 49.077 23.532 1.00 0.00 H new ATOM 0 HB3 LYS A 16 67.858 47.628 22.557 1.00 0.00 H new ATOM 0 HG2 LYS A 16 70.219 48.345 21.946 1.00 0.00 H new ATOM 0 HG3 LYS A 16 70.056 49.685 23.063 1.00 0.00 H new ATOM 0 HD2 LYS A 16 69.665 46.827 23.999 1.00 0.00 H new ATOM 0 HD3 LYS A 16 71.275 47.500 23.830 1.00 0.00 H new ATOM 0 HE2 LYS A 16 69.182 48.822 25.595 1.00 0.00 H new ATOM 0 HE3 LYS A 16 70.194 47.517 26.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 70.864 50.128 26.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 71.975 48.847 26.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 71.662 49.604 24.818 1.00 0.00 H new ATOM 256 N LEU A 17 65.956 49.450 19.638 1.00 0.00 N ATOM 257 CA LEU A 17 64.632 49.253 18.981 1.00 0.00 C ATOM 258 C LEU A 17 64.861 49.417 17.442 1.00 0.00 C ATOM 259 O LEU A 17 65.539 50.353 16.995 1.00 0.00 O ATOM 260 CB LEU A 17 63.567 50.275 19.504 1.00 0.00 C ATOM 261 CG LEU A 17 62.100 50.100 19.004 1.00 0.00 C ATOM 262 CD1 LEU A 17 61.365 48.936 19.696 1.00 0.00 C ATOM 263 CD2 LEU A 17 61.285 51.389 19.209 1.00 0.00 C ATOM 0 H LEU A 17 66.639 49.897 19.026 1.00 0.00 H new ATOM 0 HA LEU A 17 64.238 48.264 19.214 1.00 0.00 H new ATOM 0 HB2 LEU A 17 63.560 50.227 20.593 1.00 0.00 H new ATOM 0 HB3 LEU A 17 63.899 51.277 19.231 1.00 0.00 H new ATOM 0 HG LEU A 17 62.178 49.871 17.941 1.00 0.00 H new ATOM 0 HD11 LEU A 17 60.349 48.864 19.307 1.00 0.00 H new ATOM 0 HD12 LEU A 17 61.895 48.004 19.501 1.00 0.00 H new ATOM 0 HD13 LEU A 17 61.330 49.115 20.771 1.00 0.00 H new ATOM 0 HD21 LEU A 17 60.267 51.236 18.851 1.00 0.00 H new ATOM 0 HD22 LEU A 17 61.263 51.641 20.269 1.00 0.00 H new ATOM 0 HD23 LEU A 17 61.747 52.204 18.652 1.00 0.00 H new ATOM 275 N VAL A 18 64.248 48.550 16.615 1.00 0.00 N ATOM 276 CA VAL A 18 64.235 48.738 15.129 1.00 0.00 C ATOM 277 C VAL A 18 63.176 49.828 14.741 1.00 0.00 C ATOM 278 O VAL A 18 61.970 49.565 14.692 1.00 0.00 O ATOM 279 CB VAL A 18 64.105 47.395 14.325 1.00 0.00 C ATOM 280 CG1 VAL A 18 65.381 46.523 14.405 1.00 0.00 C ATOM 281 CG2 VAL A 18 62.882 46.504 14.652 1.00 0.00 C ATOM 0 H VAL A 18 63.756 47.716 16.934 1.00 0.00 H new ATOM 0 HA VAL A 18 65.213 49.111 14.825 1.00 0.00 H new ATOM 0 HB VAL A 18 63.952 47.766 13.312 1.00 0.00 H new ATOM 0 HG11 VAL A 18 65.233 45.608 13.831 1.00 0.00 H new ATOM 0 HG12 VAL A 18 66.226 47.076 13.995 1.00 0.00 H new ATOM 0 HG13 VAL A 18 65.584 46.270 15.446 1.00 0.00 H new ATOM 0 HG21 VAL A 18 62.908 45.609 14.031 1.00 0.00 H new ATOM 0 HG22 VAL A 18 62.911 46.217 15.703 1.00 0.00 H new ATOM 0 HG23 VAL A 18 61.965 47.058 14.452 1.00 0.00 H new ATOM 291 N PHE A 19 63.635 51.076 14.516 1.00 0.00 N ATOM 292 CA PHE A 19 62.733 52.230 14.247 1.00 0.00 C ATOM 293 C PHE A 19 62.082 52.162 12.826 1.00 0.00 C ATOM 294 O PHE A 19 62.756 51.915 11.820 1.00 0.00 O ATOM 295 CB PHE A 19 63.548 53.539 14.450 1.00 0.00 C ATOM 296 CG PHE A 19 62.708 54.829 14.553 1.00 0.00 C ATOM 297 CD1 PHE A 19 62.221 55.257 15.793 1.00 0.00 C ATOM 298 CD2 PHE A 19 62.417 55.582 13.409 1.00 0.00 C ATOM 299 CE1 PHE A 19 61.475 56.430 15.892 1.00 0.00 C ATOM 300 CE2 PHE A 19 61.653 56.743 13.506 1.00 0.00 C ATOM 301 CZ PHE A 19 61.188 57.169 14.748 1.00 0.00 C ATOM 0 H PHE A 19 64.626 51.317 14.514 1.00 0.00 H new ATOM 0 HA PHE A 19 61.897 52.203 14.946 1.00 0.00 H new ATOM 0 HB2 PHE A 19 64.144 53.440 15.357 1.00 0.00 H new ATOM 0 HB3 PHE A 19 64.246 53.645 13.620 1.00 0.00 H new ATOM 0 HD1 PHE A 19 62.425 54.674 16.679 1.00 0.00 H new ATOM 0 HD2 PHE A 19 62.787 55.261 12.446 1.00 0.00 H new ATOM 0 HE1 PHE A 19 61.120 56.765 16.855 1.00 0.00 H new ATOM 0 HE2 PHE A 19 61.421 57.313 12.618 1.00 0.00 H new ATOM 0 HZ PHE A 19 60.604 58.074 14.823 1.00 0.00 H new ATOM 311 N PHE A 20 60.770 52.434 12.757 1.00 0.00 N ATOM 312 CA PHE A 20 60.029 52.489 11.469 1.00 0.00 C ATOM 313 C PHE A 20 60.075 53.937 10.890 1.00 0.00 C ATOM 314 O PHE A 20 59.541 54.880 11.485 1.00 0.00 O ATOM 315 CB PHE A 20 58.569 51.996 11.676 1.00 0.00 C ATOM 316 CG PHE A 20 58.411 50.483 11.925 1.00 0.00 C ATOM 317 CD1 PHE A 20 58.256 49.601 10.849 1.00 0.00 C ATOM 318 CD2 PHE A 20 58.421 49.977 13.230 1.00 0.00 C ATOM 319 CE1 PHE A 20 58.111 48.234 11.077 1.00 0.00 C ATOM 320 CE2 PHE A 20 58.280 48.610 13.455 1.00 0.00 C ATOM 321 CZ PHE A 20 58.122 47.740 12.379 1.00 0.00 C ATOM 0 H PHE A 20 60.191 52.621 13.576 1.00 0.00 H new ATOM 0 HA PHE A 20 60.503 51.827 10.744 1.00 0.00 H new ATOM 0 HB2 PHE A 20 58.139 52.533 12.521 1.00 0.00 H new ATOM 0 HB3 PHE A 20 57.984 52.265 10.796 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.249 49.982 9.838 1.00 0.00 H new ATOM 0 HD2 PHE A 20 58.539 50.650 14.066 1.00 0.00 H new ATOM 0 HE1 PHE A 20 57.990 47.558 10.244 1.00 0.00 H new ATOM 0 HE2 PHE A 20 58.293 48.225 14.464 1.00 0.00 H new ATOM 0 HZ PHE A 20 58.008 46.681 12.555 1.00 0.00 H new ATOM 331 N ALA A 21 60.711 54.102 9.720 1.00 0.00 N ATOM 332 CA ALA A 21 60.734 55.394 8.986 1.00 0.00 C ATOM 333 C ALA A 21 59.391 55.734 8.256 1.00 0.00 C ATOM 334 O ALA A 21 58.615 54.835 7.907 1.00 0.00 O ATOM 335 CB ALA A 21 61.917 55.273 8.004 1.00 0.00 C ATOM 0 H ALA A 21 61.223 53.354 9.252 1.00 0.00 H new ATOM 0 HA ALA A 21 60.855 56.226 9.680 1.00 0.00 H new ATOM 0 HB1 ALA A 21 62.002 56.191 7.422 1.00 0.00 H new ATOM 0 HB2 ALA A 21 62.839 55.111 8.563 1.00 0.00 H new ATOM 0 HB3 ALA A 21 61.748 54.432 7.332 1.00 0.00 H new ATOM 341 N GLU A 22 59.115 57.035 8.014 1.00 0.00 N ATOM 342 CA GLU A 22 57.870 57.478 7.307 1.00 0.00 C ATOM 343 C GLU A 22 57.870 57.251 5.746 1.00 0.00 C ATOM 344 O GLU A 22 57.844 58.170 4.923 1.00 0.00 O ATOM 345 CB GLU A 22 57.457 58.891 7.810 1.00 0.00 C ATOM 346 CG GLU A 22 58.329 60.113 7.418 1.00 0.00 C ATOM 347 CD GLU A 22 57.804 61.429 7.976 1.00 0.00 C ATOM 348 OE1 GLU A 22 56.862 62.000 7.387 1.00 0.00 O ATOM 349 OE2 GLU A 22 58.339 61.901 9.001 1.00 0.00 O ATOM 0 H GLU A 22 59.728 57.801 8.292 1.00 0.00 H new ATOM 0 HA GLU A 22 57.059 56.805 7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 22 56.444 59.083 7.457 1.00 0.00 H new ATOM 0 HB3 GLU A 22 57.414 58.853 8.898 1.00 0.00 H new ATOM 0 HG2 GLU A 22 59.346 59.955 7.775 1.00 0.00 H new ATOM 0 HG3 GLU A 22 58.380 60.181 6.331 1.00 0.00 H new ATOM 356 N ASP A 23 57.841 55.961 5.382 1.00 0.00 N ATOM 357 CA ASP A 23 57.781 55.449 3.991 1.00 0.00 C ATOM 358 C ASP A 23 57.368 53.946 4.121 1.00 0.00 C ATOM 359 O ASP A 23 58.164 53.085 4.509 1.00 0.00 O ATOM 360 CB ASP A 23 59.060 55.697 3.132 1.00 0.00 C ATOM 361 CG ASP A 23 60.409 55.163 3.631 1.00 0.00 C ATOM 362 OD1 ASP A 23 60.760 54.008 3.303 1.00 0.00 O ATOM 363 OD2 ASP A 23 61.141 55.912 4.314 1.00 0.00 O ATOM 0 H ASP A 23 57.859 55.209 6.071 1.00 0.00 H new ATOM 0 HA ASP A 23 57.048 56.011 3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 23 58.882 55.269 2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 23 59.162 56.774 2.998 1.00 0.00 H new ATOM 368 N VAL A 24 56.086 53.626 3.868 1.00 0.00 N ATOM 369 CA VAL A 24 55.550 52.240 4.036 1.00 0.00 C ATOM 370 C VAL A 24 54.616 51.876 2.837 1.00 0.00 C ATOM 371 O VAL A 24 53.832 52.700 2.353 1.00 0.00 O ATOM 372 CB VAL A 24 54.948 52.027 5.471 1.00 0.00 C ATOM 373 CG1 VAL A 24 53.623 52.768 5.765 1.00 0.00 C ATOM 374 CG2 VAL A 24 54.776 50.535 5.833 1.00 0.00 C ATOM 0 H VAL A 24 55.392 54.301 3.546 1.00 0.00 H new ATOM 0 HA VAL A 24 56.361 51.513 3.992 1.00 0.00 H new ATOM 0 HB VAL A 24 55.708 52.483 6.106 1.00 0.00 H new ATOM 0 HG11 VAL A 24 53.301 52.548 6.783 1.00 0.00 H new ATOM 0 HG12 VAL A 24 53.775 53.842 5.656 1.00 0.00 H new ATOM 0 HG13 VAL A 24 52.858 52.437 5.063 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.356 50.450 6.835 1.00 0.00 H new ATOM 0 HG22 VAL A 24 54.104 50.062 5.117 1.00 0.00 H new ATOM 0 HG23 VAL A 24 55.746 50.039 5.802 1.00 0.00 H new ATOM 384 N GLY A 25 54.723 50.627 2.351 1.00 0.00 N ATOM 385 CA GLY A 25 53.976 50.167 1.149 1.00 0.00 C ATOM 386 C GLY A 25 54.757 50.343 -0.168 1.00 0.00 C ATOM 387 O GLY A 25 54.507 51.282 -0.923 1.00 0.00 O ATOM 0 H GLY A 25 55.318 49.911 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 25 53.720 49.115 1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 25 53.038 50.718 1.082 1.00 0.00 H new ATOM 391 N SER A 26 55.705 49.433 -0.428 1.00 0.00 N ATOM 392 CA SER A 26 56.545 49.451 -1.658 1.00 0.00 C ATOM 393 C SER A 26 56.585 48.030 -2.291 1.00 0.00 C ATOM 394 O SER A 26 56.751 47.031 -1.579 1.00 0.00 O ATOM 395 CB SER A 26 57.976 49.913 -1.291 1.00 0.00 C ATOM 396 OG SER A 26 57.986 51.244 -0.778 1.00 0.00 O ATOM 0 H SER A 26 55.920 48.659 0.201 1.00 0.00 H new ATOM 0 HA SER A 26 56.118 50.144 -2.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 58.399 49.234 -0.550 1.00 0.00 H new ATOM 0 HB3 SER A 26 58.613 49.858 -2.173 1.00 0.00 H new ATOM 0 HG SER A 26 58.905 51.502 -0.555 1.00 0.00 H new ATOM 402 N ASN A 27 56.487 47.927 -3.632 1.00 0.00 N ATOM 403 CA ASN A 27 56.587 46.620 -4.345 1.00 0.00 C ATOM 404 C ASN A 27 58.057 46.069 -4.409 1.00 0.00 C ATOM 405 O ASN A 27 58.790 46.257 -5.383 1.00 0.00 O ATOM 406 CB ASN A 27 55.821 46.697 -5.699 1.00 0.00 C ATOM 407 CG ASN A 27 56.355 47.641 -6.789 1.00 0.00 C ATOM 408 OD1 ASN A 27 56.133 48.847 -6.769 1.00 0.00 O ATOM 409 ND2 ASN A 27 57.059 47.129 -7.768 1.00 0.00 N ATOM 0 H ASN A 27 56.339 48.726 -4.249 1.00 0.00 H new ATOM 0 HA ASN A 27 56.081 45.848 -3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 27 55.787 45.692 -6.118 1.00 0.00 H new ATOM 0 HB3 ASN A 27 54.793 46.988 -5.483 1.00 0.00 H new ATOM 0 HD21 ASN A 27 57.419 47.733 -8.507 1.00 0.00 H new ATOM 0 HD22 ASN A 27 57.247 46.127 -7.791 1.00 0.00 H new ATOM 416 N LYS A 28 58.475 45.385 -3.330 1.00 0.00 N ATOM 417 CA LYS A 28 59.830 44.782 -3.209 1.00 0.00 C ATOM 418 C LYS A 28 59.824 43.306 -3.719 1.00 0.00 C ATOM 419 O LYS A 28 58.891 42.535 -3.469 1.00 0.00 O ATOM 420 CB LYS A 28 60.301 44.852 -1.726 1.00 0.00 C ATOM 421 CG LYS A 28 60.666 46.260 -1.193 1.00 0.00 C ATOM 422 CD LYS A 28 61.027 46.240 0.310 1.00 0.00 C ATOM 423 CE LYS A 28 61.426 47.629 0.846 1.00 0.00 C ATOM 424 NZ LYS A 28 61.738 47.546 2.301 1.00 0.00 N ATOM 0 H LYS A 28 57.887 45.230 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 28 60.527 45.346 -3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 28 59.513 44.440 -1.096 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.171 44.206 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 28 61.508 46.655 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.827 46.937 -1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 28 60.175 45.867 0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 28 61.849 45.543 0.473 1.00 0.00 H new ATOM 0 HE2 LYS A 28 62.293 48.002 0.301 1.00 0.00 H new ATOM 0 HE3 LYS A 28 60.615 48.338 0.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 62.006 48.487 2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 60.900 47.209 2.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 62.526 46.884 2.450 1.00 0.00 H new ATOM 438 N GLY A 29 60.899 42.913 -4.414 1.00 0.00 N ATOM 439 CA GLY A 29 61.035 41.535 -4.944 1.00 0.00 C ATOM 440 C GLY A 29 62.432 41.295 -5.531 1.00 0.00 C ATOM 441 O GLY A 29 63.345 40.882 -4.814 1.00 0.00 O ATOM 0 H GLY A 29 61.689 43.522 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 29 60.846 40.817 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.282 41.363 -5.713 1.00 0.00 H new ATOM 445 N ALA A 30 62.597 41.578 -6.831 1.00 0.00 N ATOM 446 CA ALA A 30 63.913 41.495 -7.509 1.00 0.00 C ATOM 447 C ALA A 30 64.709 42.836 -7.431 1.00 0.00 C ATOM 448 O ALA A 30 64.210 43.897 -7.822 1.00 0.00 O ATOM 449 CB ALA A 30 63.631 41.087 -8.966 1.00 0.00 C ATOM 0 H ALA A 30 61.835 41.869 -7.443 1.00 0.00 H new ATOM 0 HA ALA A 30 64.547 40.761 -7.012 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.572 41.012 -9.511 1.00 0.00 H new ATOM 0 HB2 ALA A 30 63.124 40.122 -8.982 1.00 0.00 H new ATOM 0 HB3 ALA A 30 62.997 41.838 -9.438 1.00 0.00 H new ATOM 455 N ILE A 31 65.966 42.778 -6.956 1.00 0.00 N ATOM 456 CA ILE A 31 66.879 43.963 -6.926 1.00 0.00 C ATOM 457 C ILE A 31 67.714 44.011 -8.255 1.00 0.00 C ATOM 458 O ILE A 31 68.786 43.409 -8.363 1.00 0.00 O ATOM 459 CB ILE A 31 67.661 44.008 -5.558 1.00 0.00 C ATOM 460 CG1 ILE A 31 68.389 45.357 -5.279 1.00 0.00 C ATOM 461 CG2 ILE A 31 68.664 42.848 -5.319 1.00 0.00 C ATOM 462 CD1 ILE A 31 67.474 46.538 -4.903 1.00 0.00 C ATOM 0 H ILE A 31 66.385 41.926 -6.584 1.00 0.00 H new ATOM 0 HA ILE A 31 66.339 44.910 -6.928 1.00 0.00 H new ATOM 0 HB ILE A 31 66.842 43.889 -4.849 1.00 0.00 H new ATOM 0 HG12 ILE A 31 69.105 45.203 -4.472 1.00 0.00 H new ATOM 0 HG13 ILE A 31 68.961 45.631 -6.165 1.00 0.00 H new ATOM 0 HG21 ILE A 31 69.146 42.977 -4.350 1.00 0.00 H new ATOM 0 HG22 ILE A 31 68.131 41.897 -5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 31 69.420 42.854 -6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 31 68.080 47.427 -4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 31 66.774 46.729 -5.716 1.00 0.00 H new ATOM 0 HD13 ILE A 31 66.920 46.295 -3.997 1.00 0.00 H new ATOM 474 N ILE A 32 67.194 44.708 -9.289 1.00 0.00 N ATOM 475 CA ILE A 32 67.905 44.875 -10.598 1.00 0.00 C ATOM 476 C ILE A 32 68.967 46.023 -10.535 1.00 0.00 C ATOM 477 O ILE A 32 68.777 47.056 -9.882 1.00 0.00 O ATOM 478 CB ILE A 32 66.943 44.977 -11.846 1.00 0.00 C ATOM 479 CG1 ILE A 32 65.842 46.082 -11.848 1.00 0.00 C ATOM 480 CG2 ILE A 32 66.272 43.615 -12.159 1.00 0.00 C ATOM 481 CD1 ILE A 32 66.321 47.524 -12.092 1.00 0.00 C ATOM 0 H ILE A 32 66.284 45.168 -9.253 1.00 0.00 H new ATOM 0 HA ILE A 32 68.452 43.947 -10.764 1.00 0.00 H new ATOM 0 HB ILE A 32 67.643 45.287 -12.622 1.00 0.00 H new ATOM 0 HG12 ILE A 32 65.108 45.832 -12.614 1.00 0.00 H new ATOM 0 HG13 ILE A 32 65.325 46.051 -10.889 1.00 0.00 H new ATOM 0 HG21 ILE A 32 65.617 43.722 -13.024 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.040 42.872 -12.376 1.00 0.00 H new ATOM 0 HG23 ILE A 32 65.687 43.291 -11.298 1.00 0.00 H new ATOM 0 HD11 ILE A 32 65.466 48.200 -12.070 1.00 0.00 H new ATOM 0 HD12 ILE A 32 67.029 47.809 -11.313 1.00 0.00 H new ATOM 0 HD13 ILE A 32 66.808 47.586 -13.065 1.00 0.00 H new ATOM 493 N GLY A 33 70.097 45.832 -11.230 1.00 0.00 N ATOM 494 CA GLY A 33 71.188 46.835 -11.260 1.00 0.00 C ATOM 495 C GLY A 33 72.222 46.507 -12.345 1.00 0.00 C ATOM 496 O GLY A 33 73.212 45.824 -12.077 1.00 0.00 O ATOM 0 H GLY A 33 70.286 44.995 -11.781 1.00 0.00 H new ATOM 0 HA2 GLY A 33 70.769 47.825 -11.442 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.678 46.870 -10.287 1.00 0.00 H new ATOM 500 N LEU A 34 71.980 46.994 -13.571 1.00 0.00 N ATOM 501 CA LEU A 34 72.889 46.762 -14.724 1.00 0.00 C ATOM 502 C LEU A 34 73.929 47.927 -14.796 1.00 0.00 C ATOM 503 O LEU A 34 73.567 49.085 -15.032 1.00 0.00 O ATOM 504 CB LEU A 34 72.078 46.627 -16.050 1.00 0.00 C ATOM 505 CG LEU A 34 71.284 45.309 -16.295 1.00 0.00 C ATOM 506 CD1 LEU A 34 69.948 45.237 -15.530 1.00 0.00 C ATOM 507 CD2 LEU A 34 70.984 45.129 -17.796 1.00 0.00 C ATOM 0 H LEU A 34 71.160 47.555 -13.799 1.00 0.00 H new ATOM 0 HA LEU A 34 73.426 45.824 -14.585 1.00 0.00 H new ATOM 0 HB2 LEU A 34 71.371 47.455 -16.094 1.00 0.00 H new ATOM 0 HB3 LEU A 34 72.772 46.757 -16.880 1.00 0.00 H new ATOM 0 HG LEU A 34 71.928 44.513 -15.921 1.00 0.00 H new ATOM 0 HD11 LEU A 34 69.453 44.291 -15.751 1.00 0.00 H new ATOM 0 HD12 LEU A 34 70.138 45.306 -14.459 1.00 0.00 H new ATOM 0 HD13 LEU A 34 69.307 46.063 -15.839 1.00 0.00 H new ATOM 0 HD21 LEU A 34 70.429 44.203 -17.948 1.00 0.00 H new ATOM 0 HD22 LEU A 34 70.390 45.971 -18.152 1.00 0.00 H new ATOM 0 HD23 LEU A 34 71.921 45.086 -18.352 1.00 0.00 H new ATOM 519 N MET A 35 75.223 47.615 -14.599 1.00 0.00 N ATOM 520 CA MET A 35 76.320 48.617 -14.717 1.00 0.00 C ATOM 521 C MET A 35 76.852 48.658 -16.183 1.00 0.00 C ATOM 522 O MET A 35 77.321 47.646 -16.719 1.00 0.00 O ATOM 523 CB MET A 35 77.467 48.285 -13.723 1.00 0.00 C ATOM 524 CG MET A 35 77.169 48.565 -12.235 1.00 0.00 C ATOM 525 SD MET A 35 78.638 48.230 -11.235 1.00 0.00 S ATOM 526 CE MET A 35 78.423 46.481 -10.851 1.00 0.00 C ATOM 0 H MET A 35 75.544 46.678 -14.357 1.00 0.00 H new ATOM 0 HA MET A 35 75.927 49.602 -14.464 1.00 0.00 H new ATOM 0 HB2 MET A 35 77.722 47.231 -13.831 1.00 0.00 H new ATOM 0 HB3 MET A 35 78.349 48.857 -14.011 1.00 0.00 H new ATOM 0 HG2 MET A 35 76.861 49.603 -12.107 1.00 0.00 H new ATOM 0 HG3 MET A 35 76.340 47.942 -11.898 1.00 0.00 H new ATOM 0 HE1 MET A 35 79.257 46.138 -10.238 1.00 0.00 H new ATOM 0 HE2 MET A 35 77.490 46.340 -10.306 1.00 0.00 H new ATOM 0 HE3 MET A 35 78.392 45.906 -11.777 1.00 0.00 H new ATOM 536 N VAL A 36 76.806 49.839 -16.826 1.00 0.00 N ATOM 537 CA VAL A 36 77.332 50.025 -18.211 1.00 0.00 C ATOM 538 C VAL A 36 78.865 50.352 -18.167 1.00 0.00 C ATOM 539 O VAL A 36 79.279 51.507 -18.038 1.00 0.00 O ATOM 540 CB VAL A 36 76.399 51.003 -19.010 1.00 0.00 C ATOM 541 CG1 VAL A 36 76.401 52.485 -18.563 1.00 0.00 C ATOM 542 CG2 VAL A 36 76.645 50.947 -20.534 1.00 0.00 C ATOM 0 H VAL A 36 76.411 50.686 -16.417 1.00 0.00 H new ATOM 0 HA VAL A 36 77.291 49.104 -18.793 1.00 0.00 H new ATOM 0 HB VAL A 36 75.412 50.613 -18.763 1.00 0.00 H new ATOM 0 HG11 VAL A 36 75.718 53.056 -19.192 1.00 0.00 H new ATOM 0 HG12 VAL A 36 76.079 52.552 -17.524 1.00 0.00 H new ATOM 0 HG13 VAL A 36 77.408 52.892 -18.658 1.00 0.00 H new ATOM 0 HG21 VAL A 36 75.973 51.643 -21.037 1.00 0.00 H new ATOM 0 HG22 VAL A 36 77.678 51.223 -20.746 1.00 0.00 H new ATOM 0 HG23 VAL A 36 76.458 49.936 -20.896 1.00 0.00 H new ATOM 552 N GLY A 37 79.705 49.302 -18.235 1.00 0.00 N ATOM 553 CA GLY A 37 81.185 49.452 -18.183 1.00 0.00 C ATOM 554 C GLY A 37 81.827 49.591 -19.574 1.00 0.00 C ATOM 555 O GLY A 37 82.064 50.702 -20.050 1.00 0.00 O ATOM 0 H GLY A 37 79.390 48.336 -18.326 1.00 0.00 H new ATOM 0 HA2 GLY A 37 81.435 50.329 -17.585 1.00 0.00 H new ATOM 0 HA3 GLY A 37 81.614 48.588 -17.676 1.00 0.00 H new ATOM 559 N GLY A 38 82.098 48.450 -20.217 1.00 0.00 N ATOM 560 CA GLY A 38 82.647 48.429 -21.593 1.00 0.00 C ATOM 561 C GLY A 38 82.724 46.999 -22.148 1.00 0.00 C ATOM 562 O GLY A 38 83.774 46.362 -22.055 1.00 0.00 O ATOM 0 H GLY A 38 81.949 47.525 -19.814 1.00 0.00 H new ATOM 0 HA2 GLY A 38 82.022 49.040 -22.244 1.00 0.00 H new ATOM 0 HA3 GLY A 38 83.641 48.875 -21.596 1.00 0.00 H new ATOM 566 N VAL A 39 81.617 46.502 -22.723 1.00 0.00 N ATOM 567 CA VAL A 39 81.589 45.168 -23.398 1.00 0.00 C ATOM 568 C VAL A 39 81.941 45.350 -24.913 1.00 0.00 C ATOM 569 O VAL A 39 81.173 45.960 -25.664 1.00 0.00 O ATOM 570 CB VAL A 39 80.261 44.362 -23.147 1.00 0.00 C ATOM 571 CG1 VAL A 39 80.109 43.874 -21.687 1.00 0.00 C ATOM 572 CG2 VAL A 39 78.934 45.039 -23.569 1.00 0.00 C ATOM 0 H VAL A 39 80.724 46.994 -22.741 1.00 0.00 H new ATOM 0 HA VAL A 39 82.353 44.537 -22.944 1.00 0.00 H new ATOM 0 HB VAL A 39 80.409 43.522 -23.825 1.00 0.00 H new ATOM 0 HG11 VAL A 39 79.173 43.326 -21.582 1.00 0.00 H new ATOM 0 HG12 VAL A 39 80.943 43.220 -21.433 1.00 0.00 H new ATOM 0 HG13 VAL A 39 80.104 44.732 -21.015 1.00 0.00 H new ATOM 0 HG21 VAL A 39 78.099 44.377 -23.341 1.00 0.00 H new ATOM 0 HG22 VAL A 39 78.814 45.975 -23.024 1.00 0.00 H new ATOM 0 HG23 VAL A 39 78.954 45.242 -24.640 1.00 0.00 H new ATOM 582 N VAL A 40 83.116 44.851 -25.345 1.00 0.00 N ATOM 583 CA VAL A 40 83.520 44.852 -26.784 1.00 0.00 C ATOM 584 C VAL A 40 83.113 43.510 -27.454 1.00 0.00 C ATOM 585 O VAL A 40 82.265 43.541 -28.375 1.00 0.00 O ATOM 586 CB VAL A 40 85.022 45.242 -27.031 1.00 0.00 C ATOM 587 CG1 VAL A 40 85.330 46.725 -26.723 1.00 0.00 C ATOM 588 CG2 VAL A 40 86.093 44.364 -26.339 1.00 0.00 C ATOM 589 OXT VAL A 40 83.628 42.430 -27.075 1.00 0.00 O ATOM 0 H VAL A 40 83.811 44.438 -24.723 1.00 0.00 H new ATOM 0 HA VAL A 40 82.968 45.655 -27.272 1.00 0.00 H new ATOM 0 HB VAL A 40 85.108 45.050 -28.101 1.00 0.00 H new ATOM 0 HG11 VAL A 40 86.384 46.925 -26.915 1.00 0.00 H new ATOM 0 HG12 VAL A 40 84.717 47.364 -27.359 1.00 0.00 H new ATOM 0 HG13 VAL A 40 85.106 46.933 -25.677 1.00 0.00 H new ATOM 0 HG21 VAL A 40 87.086 44.737 -26.589 1.00 0.00 H new ATOM 0 HG22 VAL A 40 85.952 44.402 -25.259 1.00 0.00 H new ATOM 0 HG23 VAL A 40 85.996 43.334 -26.681 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 69.701 49.651 11.853 1.00 0.00 C HETATM 601 CG9 23Y A 101 69.411 48.585 10.992 1.00 0.00 C HETATM 602 CG8 23Y A 101 70.366 48.125 10.094 1.00 0.00 C HETATM 603 OG2 23Y A 101 68.844 50.196 12.769 1.00 0.00 O HETATM 604 CG3 23Y A 101 69.617 51.146 13.551 1.00 0.00 C HETATM 605 CG5 23Y A 101 70.977 50.283 11.797 1.00 0.00 C HETATM 606 CG6 23Y A 101 71.969 49.837 10.850 1.00 0.00 C HETATM 607 CG7 23Y A 101 71.629 48.742 10.034 1.00 0.00 C HETATM 608 CG4 23Y A 101 70.952 51.452 12.786 1.00 0.00 C HETATM 609 CB1 23Y A 101 67.863 52.948 13.022 1.00 0.00 C HETATM 610 CB2 23Y A 101 67.145 54.090 13.365 1.00 0.00 C HETATM 611 CB3 23Y A 101 67.347 54.693 14.601 1.00 0.00 C HETATM 612 OB3 23Y A 101 66.643 55.820 14.930 1.00 0.00 O HETATM 613 CB4 23Y A 101 68.262 54.151 15.499 1.00 0.00 C HETATM 614 CB5 23Y A 101 68.979 53.007 15.163 1.00 0.00 C HETATM 615 CB6 23Y A 101 68.791 52.397 13.918 1.00 0.00 C HETATM 616 CC1 23Y A 101 72.811 50.613 14.385 1.00 0.00 C HETATM 617 CC2 23Y A 101 73.905 50.852 15.212 1.00 0.00 C HETATM 618 OC2 23Y A 101 74.544 49.812 15.831 1.00 0.00 O HETATM 619 CC3 23Y A 101 74.361 52.151 15.406 1.00 0.00 C HETATM 620 CC4 23Y A 101 73.730 53.215 14.769 1.00 0.00 C HETATM 621 OC4 23Y A 101 74.188 54.490 14.955 1.00 0.00 O HETATM 622 CC5 23Y A 101 72.639 52.980 13.937 1.00 0.00 C HETATM 623 CC6 23Y A 101 72.169 51.676 13.731 1.00 0.00 C HETATM 624 CD1 23Y A 101 73.325 50.558 10.735 1.00 0.00 C HETATM 625 CD2 23Y A 101 74.373 50.267 9.937 1.00 0.00 C HETATM 626 CE1 23Y A 101 77.346 52.648 10.549 1.00 0.00 C HETATM 627 CE2 23Y A 101 78.251 52.180 9.600 1.00 0.00 C HETATM 628 OE2 23Y A 101 79.474 52.778 9.458 1.00 0.00 O HETATM 629 CE3 23Y A 101 77.911 51.108 8.785 1.00 0.00 C HETATM 630 CE4 23Y A 101 76.662 50.505 8.907 1.00 0.00 C HETATM 631 CE5 23Y A 101 75.730 50.975 9.847 1.00 0.00 C HETATM 632 CE6 23Y A 101 76.091 52.058 10.666 1.00 0.00 C HETATM 633 CF5 23Y A 101 71.639 46.935 6.015 1.00 0.00 C HETATM 634 OF 23Y A 101 71.119 47.404 7.287 1.00 0.00 O HETATM 635 CF1 23Y A 101 70.687 46.398 8.257 1.00 0.00 C HETATM 636 OF1 23Y A 101 69.924 47.067 9.295 1.00 0.00 O HETATM 637 CF2 23Y A 101 69.774 45.306 7.604 1.00 0.00 C HETATM 638 OF2 23Y A 101 70.440 44.044 7.592 1.00 0.00 O HETATM 639 CF3 23Y A 101 69.368 45.652 6.150 1.00 0.00 C HETATM 640 OF3 23Y A 101 68.461 46.745 6.207 1.00 0.00 O HETATM 641 CF4 23Y A 101 70.571 46.074 5.261 1.00 0.00 C HETATM 642 OF4 23Y A 101 71.200 44.898 4.761 1.00 0.00 O HETATM 643 CF6 23Y A 101 72.092 48.170 5.219 1.00 0.00 C HETATM 644 OF6 23Y A 101 73.118 48.878 5.914 1.00 0.00 O HETATM 0 HOF4 23Y A 101 70.540 44.350 4.288 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 68.913 47.525 6.591 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 70.890 43.920 6.730 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 79.980 52.324 8.752 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 73.483 55.129 14.719 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 75.287 50.158 16.369 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 67.111 56.301 15.644 1.00 0.00 H new HETATM 0 HF62 23Y A 101 72.457 47.862 4.239 1.00 0.00 H new HETATM 0 HF61 23Y A 101 71.241 48.830 5.049 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 68.429 48.113 11.027 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 72.369 48.359 9.332 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 71.014 52.405 12.261 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 69.882 50.715 14.516 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 72.990 48.775 6.880 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 72.494 46.274 6.156 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 70.172 46.697 4.461 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 68.932 44.758 5.705 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 68.870 45.264 8.212 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 71.574 45.906 8.655 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 75.381 52.440 11.400 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 76.405 49.661 8.267 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 78.624 50.738 8.048 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 77.621 53.477 11.201 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 74.237 49.417 9.268 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 73.456 51.421 11.387 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 72.146 53.817 13.442 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 75.214 52.336 16.058 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 72.451 49.594 14.244 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 69.690 52.584 15.873 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 68.417 54.624 16.469 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 66.424 54.511 12.664 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 67.703 52.479 12.051 1.00 0.00 H new HETATM 677 CG1 23Y A 102 57.620 52.327 -10.005 1.00 0.00 C HETATM 678 CG9 23Y A 102 57.491 51.170 -10.784 1.00 0.00 C HETATM 679 CG8 23Y A 102 58.246 50.040 -10.497 1.00 0.00 C HETATM 680 OG2 23Y A 102 56.940 53.500 -10.189 1.00 0.00 O HETATM 681 CG3 23Y A 102 57.237 54.340 -9.041 1.00 0.00 C HETATM 682 CG5 23Y A 102 58.545 52.353 -8.924 1.00 0.00 C HETATM 683 CG6 23Y A 102 59.363 51.200 -8.635 1.00 0.00 C HETATM 684 CG7 23Y A 102 59.165 50.058 -9.433 1.00 0.00 C HETATM 685 CG4 23Y A 102 58.504 53.761 -8.323 1.00 0.00 C HETATM 686 CB1 23Y A 102 57.884 56.246 -10.640 1.00 0.00 C HETATM 687 CB2 23Y A 102 57.957 57.599 -10.964 1.00 0.00 C HETATM 688 CB3 23Y A 102 57.490 58.555 -10.066 1.00 0.00 C HETATM 689 OB3 23Y A 102 57.560 59.886 -10.379 1.00 0.00 O HETATM 690 CB4 23Y A 102 56.949 58.162 -8.846 1.00 0.00 C HETATM 691 CB5 23Y A 102 56.872 56.810 -8.521 1.00 0.00 C HETATM 692 CB6 23Y A 102 57.337 55.838 -9.416 1.00 0.00 C HETATM 693 CC1 23Y A 102 57.655 53.105 -5.964 1.00 0.00 C HETATM 694 CC2 23Y A 102 57.656 53.270 -4.583 1.00 0.00 C HETATM 695 OC2 23Y A 102 56.883 52.460 -3.797 1.00 0.00 O HETATM 696 CC3 23Y A 102 58.443 54.257 -3.998 1.00 0.00 C HETATM 697 CC4 23Y A 102 59.235 55.079 -4.794 1.00 0.00 C HETATM 698 OC4 23Y A 102 60.005 56.057 -4.225 1.00 0.00 O HETATM 699 CC5 23Y A 102 59.246 54.910 -6.176 1.00 0.00 C HETATM 700 CC6 23Y A 102 58.460 53.919 -6.777 1.00 0.00 C HETATM 701 CD1 23Y A 102 60.425 51.249 -7.521 1.00 0.00 C HETATM 702 CD2 23Y A 102 61.257 50.276 -7.099 1.00 0.00 C HETATM 703 CE1 23Y A 102 63.479 51.464 -4.174 1.00 0.00 C HETATM 704 CE2 23Y A 102 64.238 50.318 -3.946 1.00 0.00 C HETATM 705 OE2 23Y A 102 65.180 50.301 -2.954 1.00 0.00 O HETATM 706 CE3 23Y A 102 64.039 49.185 -4.726 1.00 0.00 C HETATM 707 CE4 23Y A 102 63.079 49.190 -5.734 1.00 0.00 C HETATM 708 CE5 23Y A 102 62.303 50.333 -5.977 1.00 0.00 C HETATM 709 CE6 23Y A 102 62.517 51.472 -5.181 1.00 0.00 C HETATM 710 CF5 23Y A 102 60.789 46.522 -11.533 1.00 0.00 C HETATM 711 OF 23Y A 102 60.037 47.749 -11.333 1.00 0.00 O HETATM 712 CF1 23Y A 102 58.583 47.648 -11.268 1.00 0.00 C HETATM 713 OF1 23Y A 102 58.016 48.977 -11.371 1.00 0.00 O HETATM 714 CF2 23Y A 102 57.993 46.777 -12.424 1.00 0.00 C HETATM 715 OF2 23Y A 102 57.401 45.597 -11.884 1.00 0.00 O HETATM 716 CF3 23Y A 102 59.054 46.364 -13.475 1.00 0.00 C HETATM 717 OF3 23Y A 102 59.408 47.528 -14.212 1.00 0.00 O HETATM 718 CF4 23Y A 102 60.354 45.792 -12.848 1.00 0.00 C HETATM 719 OF4 23Y A 102 60.151 44.408 -12.572 1.00 0.00 O HETATM 720 CF6 23Y A 102 62.281 46.891 -11.494 1.00 0.00 C HETATM 721 OF6 23Y A 102 62.604 47.837 -12.516 1.00 0.00 O HETATM 0 HOF4 23Y A 102 59.877 43.948 -13.393 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 59.814 48.186 -13.609 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 58.046 44.860 -11.922 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 65.616 49.423 -2.931 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 60.496 56.536 -4.925 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 57.002 52.707 -2.856 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 57.189 60.415 -9.642 1.00 0.00 H new HETATM 0 HF62 23Y A 102 62.531 47.306 -10.518 1.00 0.00 H new HETATM 0 HF61 23Y A 102 62.885 45.992 -11.622 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 56.793 51.156 -11.621 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 59.743 49.159 -9.219 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 59.446 54.283 -8.490 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 56.410 54.315 -8.331 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 61.808 48.363 -12.738 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 60.585 45.800 -10.742 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 61.157 45.948 -13.568 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 58.615 45.580 -14.092 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 57.250 47.393 -12.929 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 58.331 47.172 -10.320 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 61.924 52.370 -5.354 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 62.929 48.297 -6.341 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 64.636 48.291 -4.548 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 63.638 52.354 -3.565 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 61.176 49.324 -7.623 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 60.517 52.203 -7.002 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 59.871 55.554 -6.795 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 58.439 54.386 -2.916 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 57.026 52.339 -6.418 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 56.447 56.506 -7.564 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 56.585 58.913 -8.144 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 58.379 57.909 -11.920 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 58.255 55.500 -11.343 1.00 0.00 H new