USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=21 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= 0.816 USER MOD Set 1.2: A 28 LYS NZ :NH3+ 165:sc= 0.918 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -176:sc= 0 (180deg=-0.00832) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 30:sc=-0.00542 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 150:sc=-0.00725 USER MOD Single : A 101 23Y OC4 : rot -44:sc= 0.393 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -160:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot -30:sc= 0.0141 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : 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 -97:sc= 0.0111 USER MOD Single : A 102 23Y OF3 : rot 62:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.0104 USER MOD Single : A 102 23Y OF6 : rot 28:sc= 0.00284 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 44.671 84.907 -12.797 1.00 0.00 N ATOM 2 CA ASP A 1 43.718 84.729 -11.664 1.00 0.00 C ATOM 3 C ASP A 1 44.406 84.458 -10.287 1.00 0.00 C ATOM 4 O ASP A 1 44.178 85.225 -9.350 1.00 0.00 O ATOM 5 CB ASP A 1 42.663 83.662 -12.037 1.00 0.00 C ATOM 6 CG ASP A 1 41.712 84.130 -13.127 1.00 0.00 C ATOM 7 OD1 ASP A 1 40.699 84.780 -12.805 1.00 0.00 O ATOM 8 OD2 ASP A 1 42.035 83.914 -14.312 1.00 0.00 O ATOM 0 H1 ASP A 1 44.143 85.149 -13.660 1.00 0.00 H new ATOM 0 H2 ASP A 1 45.338 85.673 -12.573 1.00 0.00 H new ATOM 0 H3 ASP A 1 45.197 84.023 -12.950 1.00 0.00 H new ATOM 0 HA ASP A 1 43.210 85.681 -11.510 1.00 0.00 H new ATOM 0 HB2 ASP A 1 43.171 82.756 -12.368 1.00 0.00 H new ATOM 0 HB3 ASP A 1 42.089 83.399 -11.149 1.00 0.00 H new ATOM 15 N ALA A 2 45.240 83.405 -10.147 1.00 0.00 N ATOM 16 CA ALA A 2 45.965 83.121 -8.882 1.00 0.00 C ATOM 17 C ALA A 2 47.288 83.936 -8.740 1.00 0.00 C ATOM 18 O ALA A 2 48.114 83.976 -9.659 1.00 0.00 O ATOM 19 CB ALA A 2 46.242 81.608 -8.858 1.00 0.00 C ATOM 0 H ALA A 2 45.430 82.735 -10.893 1.00 0.00 H new ATOM 0 HA ALA A 2 45.351 83.428 -8.035 1.00 0.00 H new ATOM 0 HB1 ALA A 2 46.776 81.350 -7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 2 45.298 81.065 -8.893 1.00 0.00 H new ATOM 0 HB3 ALA A 2 46.849 81.336 -9.721 1.00 0.00 H new ATOM 25 N GLU A 3 47.479 84.558 -7.567 1.00 0.00 N ATOM 26 CA GLU A 3 48.698 85.346 -7.246 1.00 0.00 C ATOM 27 C GLU A 3 49.226 84.870 -5.856 1.00 0.00 C ATOM 28 O GLU A 3 48.569 85.052 -4.825 1.00 0.00 O ATOM 29 CB GLU A 3 48.325 86.851 -7.292 1.00 0.00 C ATOM 30 CG GLU A 3 49.528 87.826 -7.270 1.00 0.00 C ATOM 31 CD GLU A 3 49.109 89.286 -7.270 1.00 0.00 C ATOM 32 OE1 GLU A 3 48.729 89.801 -6.198 1.00 0.00 O ATOM 33 OE2 GLU A 3 49.160 89.922 -8.343 1.00 0.00 O ATOM 0 H GLU A 3 46.798 84.534 -6.808 1.00 0.00 H new ATOM 0 HA GLU A 3 49.503 85.195 -7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 3 47.742 87.038 -8.194 1.00 0.00 H new ATOM 0 HB3 GLU A 3 47.679 87.076 -6.443 1.00 0.00 H new ATOM 0 HG2 GLU A 3 50.133 87.627 -6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 3 50.159 87.635 -8.138 1.00 0.00 H new ATOM 40 N PHE A 4 50.402 84.221 -5.842 1.00 0.00 N ATOM 41 CA PHE A 4 51.019 83.681 -4.598 1.00 0.00 C ATOM 42 C PHE A 4 52.526 84.078 -4.585 1.00 0.00 C ATOM 43 O PHE A 4 53.294 83.692 -5.473 1.00 0.00 O ATOM 44 CB PHE A 4 50.833 82.137 -4.497 1.00 0.00 C ATOM 45 CG PHE A 4 49.405 81.655 -4.174 1.00 0.00 C ATOM 46 CD1 PHE A 4 48.988 81.507 -2.846 1.00 0.00 C ATOM 47 CD2 PHE A 4 48.510 81.359 -5.209 1.00 0.00 C ATOM 48 CE1 PHE A 4 47.695 81.073 -2.558 1.00 0.00 C ATOM 49 CE2 PHE A 4 47.217 80.929 -4.919 1.00 0.00 C ATOM 50 CZ PHE A 4 46.811 80.785 -3.595 1.00 0.00 C ATOM 0 H PHE A 4 50.956 84.052 -6.681 1.00 0.00 H new ATOM 0 HA PHE A 4 50.523 84.108 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 4 51.143 81.690 -5.442 1.00 0.00 H new ATOM 0 HB3 PHE A 4 51.507 81.758 -3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 4 49.672 81.730 -2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 4 48.823 81.464 -6.237 1.00 0.00 H new ATOM 0 HE1 PHE A 4 47.379 80.960 -1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 4 46.529 80.707 -5.722 1.00 0.00 H new ATOM 0 HZ PHE A 4 45.809 80.449 -3.372 1.00 0.00 H new ATOM 60 N ARG A 5 52.951 84.842 -3.563 1.00 0.00 N ATOM 61 CA ARG A 5 54.371 85.255 -3.398 1.00 0.00 C ATOM 62 C ARG A 5 55.121 84.210 -2.511 1.00 0.00 C ATOM 63 O ARG A 5 54.836 84.078 -1.316 1.00 0.00 O ATOM 64 CB ARG A 5 54.373 86.697 -2.811 1.00 0.00 C ATOM 65 CG ARG A 5 55.737 87.436 -2.869 1.00 0.00 C ATOM 66 CD ARG A 5 55.723 88.866 -2.281 1.00 0.00 C ATOM 67 NE ARG A 5 55.754 88.837 -0.792 1.00 0.00 N ATOM 68 CZ ARG A 5 55.815 89.907 0.007 1.00 0.00 C ATOM 69 NH1 ARG A 5 55.797 91.145 -0.426 1.00 0.00 N ATOM 70 NH2 ARG A 5 55.896 89.713 1.292 1.00 0.00 N ATOM 0 H ARG A 5 52.333 85.192 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 5 54.909 85.278 -4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 5 53.634 87.291 -3.348 1.00 0.00 H new ATOM 0 HB3 ARG A 5 54.049 86.649 -1.771 1.00 0.00 H new ATOM 0 HG2 ARG A 5 56.478 86.844 -2.332 1.00 0.00 H new ATOM 0 HG3 ARG A 5 56.063 87.488 -3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 5 56.582 89.424 -2.654 1.00 0.00 H new ATOM 0 HD3 ARG A 5 54.830 89.392 -2.619 1.00 0.00 H new ATOM 0 HE ARG A 5 55.726 87.921 -0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 5 55.733 91.335 -1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 5 55.847 91.918 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 5 55.912 88.764 1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 5 55.944 90.510 1.926 1.00 0.00 H new ATOM 84 N HIS A 6 56.070 83.464 -3.103 1.00 0.00 N ATOM 85 CA HIS A 6 56.884 82.457 -2.366 1.00 0.00 C ATOM 86 C HIS A 6 58.182 83.121 -1.801 1.00 0.00 C ATOM 87 O HIS A 6 58.996 83.654 -2.562 1.00 0.00 O ATOM 88 CB HIS A 6 57.170 81.278 -3.337 1.00 0.00 C ATOM 89 CG HIS A 6 57.721 80.017 -2.666 1.00 0.00 C ATOM 90 ND1 HIS A 6 59.075 79.746 -2.527 1.00 0.00 N ATOM 91 CD2 HIS A 6 56.947 78.979 -2.117 1.00 0.00 C ATOM 92 CE1 HIS A 6 58.992 78.542 -1.877 1.00 0.00 C ATOM 93 NE2 HIS A 6 57.768 77.995 -1.597 1.00 0.00 N ATOM 0 H HIS A 6 56.300 83.534 -4.094 1.00 0.00 H new ATOM 0 HA HIS A 6 56.350 82.067 -1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 6 56.248 81.022 -3.858 1.00 0.00 H new ATOM 0 HB3 HIS A 6 57.881 81.612 -4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 6 55.867 78.954 -2.103 1.00 0.00 H new ATOM 0 HE1 HIS A 6 59.893 78.024 -1.585 1.00 0.00 H new ATOM 0 HE2 HIS A 6 57.531 77.116 -1.138 1.00 0.00 H new ATOM 101 N ASP A 7 58.347 83.090 -0.469 1.00 0.00 N ATOM 102 CA ASP A 7 59.530 83.683 0.223 1.00 0.00 C ATOM 103 C ASP A 7 60.284 82.610 1.083 1.00 0.00 C ATOM 104 O ASP A 7 61.438 82.289 0.785 1.00 0.00 O ATOM 105 CB ASP A 7 59.038 84.951 0.974 1.00 0.00 C ATOM 106 CG ASP A 7 60.154 85.821 1.538 1.00 0.00 C ATOM 107 OD1 ASP A 7 60.719 86.641 0.783 1.00 0.00 O ATOM 108 OD2 ASP A 7 60.457 85.693 2.743 1.00 0.00 O ATOM 0 H ASP A 7 57.675 82.659 0.166 1.00 0.00 H new ATOM 0 HA ASP A 7 60.301 84.009 -0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 7 58.435 85.551 0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 7 58.385 84.644 1.791 1.00 0.00 H new ATOM 113 N SER A 8 59.645 82.035 2.123 1.00 0.00 N ATOM 114 CA SER A 8 60.253 80.954 2.948 1.00 0.00 C ATOM 115 C SER A 8 60.048 79.541 2.312 1.00 0.00 C ATOM 116 O SER A 8 58.927 79.164 1.951 1.00 0.00 O ATOM 117 CB SER A 8 59.651 81.012 4.370 1.00 0.00 C ATOM 118 OG SER A 8 59.921 82.264 5.002 1.00 0.00 O ATOM 0 H SER A 8 58.704 82.298 2.417 1.00 0.00 H new ATOM 0 HA SER A 8 61.330 81.117 2.995 1.00 0.00 H new ATOM 0 HB2 SER A 8 58.574 80.855 4.317 1.00 0.00 H new ATOM 0 HB3 SER A 8 60.062 80.203 4.973 1.00 0.00 H new ATOM 0 HG SER A 8 59.526 82.270 5.899 1.00 0.00 H new ATOM 124 N GLY A 9 61.134 78.755 2.194 1.00 0.00 N ATOM 125 CA GLY A 9 61.060 77.369 1.658 1.00 0.00 C ATOM 126 C GLY A 9 60.832 76.298 2.743 1.00 0.00 C ATOM 127 O GLY A 9 59.729 76.181 3.283 1.00 0.00 O ATOM 0 H GLY A 9 62.074 79.048 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 9 60.252 77.313 0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 9 61.985 77.144 1.126 1.00 0.00 H new ATOM 131 N TYR A 10 61.871 75.510 3.055 1.00 0.00 N ATOM 132 CA TYR A 10 61.810 74.486 4.135 1.00 0.00 C ATOM 133 C TYR A 10 62.263 75.086 5.508 1.00 0.00 C ATOM 134 O TYR A 10 63.450 75.122 5.846 1.00 0.00 O ATOM 135 CB TYR A 10 62.537 73.183 3.684 1.00 0.00 C ATOM 136 CG TYR A 10 64.063 73.225 3.456 1.00 0.00 C ATOM 137 CD1 TYR A 10 64.589 73.655 2.234 1.00 0.00 C ATOM 138 CD2 TYR A 10 64.936 72.843 4.479 1.00 0.00 C ATOM 139 CE1 TYR A 10 65.967 73.717 2.046 1.00 0.00 C ATOM 140 CE2 TYR A 10 66.315 72.908 4.292 1.00 0.00 C ATOM 141 CZ TYR A 10 66.828 73.342 3.071 1.00 0.00 C ATOM 142 OH TYR A 10 68.179 73.408 2.859 1.00 0.00 O ATOM 0 H TYR A 10 62.772 75.555 2.579 1.00 0.00 H new ATOM 0 HA TYR A 10 60.778 74.182 4.313 1.00 0.00 H new ATOM 0 HB2 TYR A 10 62.336 72.417 4.433 1.00 0.00 H new ATOM 0 HB3 TYR A 10 62.073 72.851 2.755 1.00 0.00 H new ATOM 0 HD1 TYR A 10 63.924 73.940 1.433 1.00 0.00 H new ATOM 0 HD2 TYR A 10 64.539 72.495 5.421 1.00 0.00 H new ATOM 0 HE1 TYR A 10 66.368 74.057 1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 10 66.984 72.623 5.090 1.00 0.00 H new ATOM 0 HH TYR A 10 68.375 74.126 2.221 1.00 0.00 H new ATOM 152 N GLU A 11 61.291 75.565 6.299 1.00 0.00 N ATOM 153 CA GLU A 11 61.548 76.124 7.653 1.00 0.00 C ATOM 154 C GLU A 11 61.232 75.023 8.716 1.00 0.00 C ATOM 155 O GLU A 11 60.096 74.874 9.176 1.00 0.00 O ATOM 156 CB GLU A 11 60.718 77.431 7.761 1.00 0.00 C ATOM 157 CG GLU A 11 61.029 78.314 8.995 1.00 0.00 C ATOM 158 CD GLU A 11 60.173 79.568 9.061 1.00 0.00 C ATOM 159 OE1 GLU A 11 59.060 79.507 9.624 1.00 0.00 O ATOM 160 OE2 GLU A 11 60.617 80.622 8.559 1.00 0.00 O ATOM 0 H GLU A 11 60.308 75.580 6.029 1.00 0.00 H new ATOM 0 HA GLU A 11 62.587 76.396 7.836 1.00 0.00 H new ATOM 0 HB2 GLU A 11 60.884 78.023 6.861 1.00 0.00 H new ATOM 0 HB3 GLU A 11 59.660 77.169 7.780 1.00 0.00 H new ATOM 0 HG2 GLU A 11 60.876 77.728 9.901 1.00 0.00 H new ATOM 0 HG3 GLU A 11 62.081 78.600 8.974 1.00 0.00 H new ATOM 167 N VAL A 12 62.249 74.213 9.061 1.00 0.00 N ATOM 168 CA VAL A 12 62.124 73.106 10.060 1.00 0.00 C ATOM 169 C VAL A 12 63.412 73.045 10.949 1.00 0.00 C ATOM 170 O VAL A 12 64.524 73.367 10.515 1.00 0.00 O ATOM 171 CB VAL A 12 61.739 71.705 9.445 1.00 0.00 C ATOM 172 CG1 VAL A 12 60.295 71.641 8.900 1.00 0.00 C ATOM 173 CG2 VAL A 12 62.695 71.142 8.371 1.00 0.00 C ATOM 0 H VAL A 12 63.184 74.297 8.663 1.00 0.00 H new ATOM 0 HA VAL A 12 61.270 73.348 10.692 1.00 0.00 H new ATOM 0 HB VAL A 12 61.834 71.064 10.321 1.00 0.00 H new ATOM 0 HG11 VAL A 12 60.103 70.648 8.493 1.00 0.00 H new ATOM 0 HG12 VAL A 12 59.592 71.844 9.708 1.00 0.00 H new ATOM 0 HG13 VAL A 12 60.170 72.385 8.114 1.00 0.00 H new ATOM 0 HG21 VAL A 12 62.325 70.177 8.025 1.00 0.00 H new ATOM 0 HG22 VAL A 12 62.746 71.834 7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 12 63.690 71.017 8.799 1.00 0.00 H new ATOM 183 N HIS A 13 63.261 72.605 12.212 1.00 0.00 N ATOM 184 CA HIS A 13 64.406 72.437 13.161 1.00 0.00 C ATOM 185 C HIS A 13 65.398 71.291 12.757 1.00 0.00 C ATOM 186 O HIS A 13 65.043 70.397 11.982 1.00 0.00 O ATOM 187 CB HIS A 13 63.823 72.202 14.587 1.00 0.00 C ATOM 188 CG HIS A 13 63.188 73.429 15.244 1.00 0.00 C ATOM 189 ND1 HIS A 13 63.914 74.383 15.944 1.00 0.00 N ATOM 190 CD2 HIS A 13 61.820 73.754 15.226 1.00 0.00 C ATOM 191 CE1 HIS A 13 62.887 75.226 16.290 1.00 0.00 C ATOM 192 NE2 HIS A 13 61.603 74.936 15.909 1.00 0.00 N ATOM 0 H HIS A 13 62.357 72.355 12.612 1.00 0.00 H new ATOM 0 HA HIS A 13 65.006 73.347 13.133 1.00 0.00 H new ATOM 0 HB2 HIS A 13 63.074 71.412 14.530 1.00 0.00 H new ATOM 0 HB3 HIS A 13 64.622 71.837 15.233 1.00 0.00 H new ATOM 0 HD2 HIS A 13 61.051 73.166 14.748 1.00 0.00 H new ATOM 0 HE1 HIS A 13 63.091 76.118 16.863 1.00 0.00 H new ATOM 0 HE2 HIS A 13 60.736 75.446 16.080 1.00 0.00 H new ATOM 200 N HIS A 14 66.639 71.320 13.294 1.00 0.00 N ATOM 201 CA HIS A 14 67.724 70.356 12.931 1.00 0.00 C ATOM 202 C HIS A 14 67.339 68.839 13.044 1.00 0.00 C ATOM 203 O HIS A 14 67.292 68.251 14.128 1.00 0.00 O ATOM 204 CB HIS A 14 69.005 70.664 13.759 1.00 0.00 C ATOM 205 CG HIS A 14 69.758 71.938 13.374 1.00 0.00 C ATOM 206 ND1 HIS A 14 69.607 73.149 14.035 1.00 0.00 N ATOM 207 CD2 HIS A 14 70.710 72.046 12.343 1.00 0.00 C ATOM 208 CE1 HIS A 14 70.507 73.900 13.321 1.00 0.00 C ATOM 209 NE2 HIS A 14 71.215 73.333 12.293 1.00 0.00 N ATOM 0 H HIS A 14 66.925 72.008 13.991 1.00 0.00 H new ATOM 0 HA HIS A 14 67.909 70.512 11.868 1.00 0.00 H new ATOM 0 HB2 HIS A 14 68.727 70.733 14.811 1.00 0.00 H new ATOM 0 HB3 HIS A 14 69.687 69.819 13.665 1.00 0.00 H new ATOM 0 HD2 HIS A 14 71.004 71.241 11.686 1.00 0.00 H new ATOM 0 HE1 HIS A 14 70.658 74.940 13.570 1.00 0.00 H new ATOM 0 HE2 HIS A 14 71.912 73.742 11.671 1.00 0.00 H new ATOM 217 N GLN A 15 67.061 68.238 11.880 1.00 0.00 N ATOM 218 CA GLN A 15 66.571 66.845 11.756 1.00 0.00 C ATOM 219 C GLN A 15 67.473 66.173 10.682 1.00 0.00 C ATOM 220 O GLN A 15 67.289 66.376 9.477 1.00 0.00 O ATOM 221 CB GLN A 15 65.058 66.917 11.398 1.00 0.00 C ATOM 222 CG GLN A 15 64.311 65.564 11.280 1.00 0.00 C ATOM 223 CD GLN A 15 62.820 65.742 10.964 1.00 0.00 C ATOM 224 OE1 GLN A 15 62.426 66.022 9.838 1.00 0.00 O ATOM 225 NE2 GLN A 15 61.941 65.607 11.929 1.00 0.00 N ATOM 0 H GLN A 15 67.169 68.706 10.980 1.00 0.00 H new ATOM 0 HA GLN A 15 66.638 66.244 12.663 1.00 0.00 H new ATOM 0 HB2 GLN A 15 64.556 67.519 12.156 1.00 0.00 H new ATOM 0 HB3 GLN A 15 64.956 67.447 10.451 1.00 0.00 H new ATOM 0 HG2 GLN A 15 64.776 64.963 10.498 1.00 0.00 H new ATOM 0 HG3 GLN A 15 64.418 65.011 12.213 1.00 0.00 H new ATOM 0 HE21 GLN A 15 62.251 65.374 12.872 1.00 0.00 H new ATOM 0 HE22 GLN A 15 60.948 65.735 11.736 1.00 0.00 H new ATOM 234 N LYS A 16 68.475 65.381 11.112 1.00 0.00 N ATOM 235 CA LYS A 16 69.379 64.652 10.171 1.00 0.00 C ATOM 236 C LYS A 16 68.755 63.261 9.781 1.00 0.00 C ATOM 237 O LYS A 16 69.214 62.193 10.191 1.00 0.00 O ATOM 238 CB LYS A 16 70.792 64.643 10.831 1.00 0.00 C ATOM 239 CG LYS A 16 71.980 64.139 9.967 1.00 0.00 C ATOM 240 CD LYS A 16 72.554 65.109 8.902 1.00 0.00 C ATOM 241 CE LYS A 16 73.527 66.177 9.449 1.00 0.00 C ATOM 242 NZ LYS A 16 74.067 67.001 8.328 1.00 0.00 N ATOM 0 H LYS A 16 68.686 65.224 12.097 1.00 0.00 H new ATOM 0 HA LYS A 16 69.494 65.136 9.201 1.00 0.00 H new ATOM 0 HB2 LYS A 16 71.019 65.658 11.156 1.00 0.00 H new ATOM 0 HB3 LYS A 16 70.741 64.025 11.728 1.00 0.00 H new ATOM 0 HG2 LYS A 16 72.791 63.861 10.640 1.00 0.00 H new ATOM 0 HG3 LYS A 16 71.663 63.229 9.457 1.00 0.00 H new ATOM 0 HD2 LYS A 16 73.070 64.524 8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 16 71.724 65.614 8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 16 73.012 66.817 10.165 1.00 0.00 H new ATOM 0 HE3 LYS A 16 74.346 65.695 9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 74.720 67.716 8.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 74.575 66.387 7.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 73.283 67.474 7.836 1.00 0.00 H new ATOM 256 N LEU A 17 67.668 63.325 8.994 1.00 0.00 N ATOM 257 CA LEU A 17 66.831 62.167 8.573 1.00 0.00 C ATOM 258 C LEU A 17 65.950 62.693 7.394 1.00 0.00 C ATOM 259 O LEU A 17 65.362 63.782 7.478 1.00 0.00 O ATOM 260 CB LEU A 17 65.940 61.625 9.743 1.00 0.00 C ATOM 261 CG LEU A 17 65.095 60.343 9.463 1.00 0.00 C ATOM 262 CD1 LEU A 17 65.938 59.054 9.482 1.00 0.00 C ATOM 263 CD2 LEU A 17 63.948 60.195 10.480 1.00 0.00 C ATOM 0 H LEU A 17 67.329 64.209 8.616 1.00 0.00 H new ATOM 0 HA LEU A 17 67.455 61.326 8.272 1.00 0.00 H new ATOM 0 HB2 LEU A 17 66.589 61.422 10.595 1.00 0.00 H new ATOM 0 HB3 LEU A 17 65.258 62.420 10.044 1.00 0.00 H new ATOM 0 HG LEU A 17 64.690 60.474 8.460 1.00 0.00 H new ATOM 0 HD11 LEU A 17 65.296 58.196 9.281 1.00 0.00 H new ATOM 0 HD12 LEU A 17 66.713 59.114 8.717 1.00 0.00 H new ATOM 0 HD13 LEU A 17 66.403 58.938 10.461 1.00 0.00 H new ATOM 0 HD21 LEU A 17 63.379 59.293 10.257 1.00 0.00 H new ATOM 0 HD22 LEU A 17 64.361 60.125 11.486 1.00 0.00 H new ATOM 0 HD23 LEU A 17 63.292 61.063 10.417 1.00 0.00 H new ATOM 275 N VAL A 18 65.797 61.905 6.315 1.00 0.00 N ATOM 276 CA VAL A 18 64.832 62.238 5.218 1.00 0.00 C ATOM 277 C VAL A 18 63.358 61.923 5.661 1.00 0.00 C ATOM 278 O VAL A 18 62.828 60.830 5.439 1.00 0.00 O ATOM 279 CB VAL A 18 65.245 61.635 3.829 1.00 0.00 C ATOM 280 CG1 VAL A 18 66.496 62.309 3.222 1.00 0.00 C ATOM 281 CG2 VAL A 18 65.433 60.099 3.764 1.00 0.00 C ATOM 0 H VAL A 18 66.316 61.040 6.167 1.00 0.00 H new ATOM 0 HA VAL A 18 64.873 63.314 5.046 1.00 0.00 H new ATOM 0 HB VAL A 18 64.361 61.862 3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 18 66.729 61.847 2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 18 66.302 63.371 3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 18 67.341 62.185 3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 18 65.717 59.810 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 18 66.216 59.798 4.461 1.00 0.00 H new ATOM 0 HG23 VAL A 18 64.499 59.606 4.033 1.00 0.00 H new ATOM 291 N PHE A 19 62.712 62.896 6.333 1.00 0.00 N ATOM 292 CA PHE A 19 61.354 62.722 6.911 1.00 0.00 C ATOM 293 C PHE A 19 60.248 62.950 5.835 1.00 0.00 C ATOM 294 O PHE A 19 60.236 63.966 5.130 1.00 0.00 O ATOM 295 CB PHE A 19 61.209 63.699 8.111 1.00 0.00 C ATOM 296 CG PHE A 19 60.020 63.424 9.054 1.00 0.00 C ATOM 297 CD1 PHE A 19 60.179 62.581 10.160 1.00 0.00 C ATOM 298 CD2 PHE A 19 58.776 64.027 8.828 1.00 0.00 C ATOM 299 CE1 PHE A 19 59.111 62.340 11.022 1.00 0.00 C ATOM 300 CE2 PHE A 19 57.710 63.784 9.692 1.00 0.00 C ATOM 301 CZ PHE A 19 57.878 62.940 10.786 1.00 0.00 C ATOM 0 H PHE A 19 63.109 63.822 6.493 1.00 0.00 H new ATOM 0 HA PHE A 19 61.226 61.698 7.263 1.00 0.00 H new ATOM 0 HB2 PHE A 19 62.128 63.667 8.696 1.00 0.00 H new ATOM 0 HB3 PHE A 19 61.114 64.713 7.722 1.00 0.00 H new ATOM 0 HD1 PHE A 19 61.135 62.115 10.346 1.00 0.00 H new ATOM 0 HD2 PHE A 19 58.642 64.683 7.981 1.00 0.00 H new ATOM 0 HE1 PHE A 19 59.240 61.688 11.873 1.00 0.00 H new ATOM 0 HE2 PHE A 19 56.753 64.251 9.513 1.00 0.00 H new ATOM 0 HZ PHE A 19 57.050 62.751 11.453 1.00 0.00 H new ATOM 311 N PHE A 20 59.305 62.003 5.746 1.00 0.00 N ATOM 312 CA PHE A 20 58.146 62.102 4.822 1.00 0.00 C ATOM 313 C PHE A 20 56.880 61.695 5.624 1.00 0.00 C ATOM 314 O PHE A 20 56.717 60.525 5.991 1.00 0.00 O ATOM 315 CB PHE A 20 58.332 61.201 3.566 1.00 0.00 C ATOM 316 CG PHE A 20 59.461 61.607 2.603 1.00 0.00 C ATOM 317 CD1 PHE A 20 59.234 62.545 1.590 1.00 0.00 C ATOM 318 CD2 PHE A 20 60.729 61.030 2.733 1.00 0.00 C ATOM 319 CE1 PHE A 20 60.264 62.903 0.722 1.00 0.00 C ATOM 320 CE2 PHE A 20 61.755 61.386 1.862 1.00 0.00 C ATOM 321 CZ PHE A 20 61.524 62.324 0.860 1.00 0.00 C ATOM 0 H PHE A 20 59.315 61.149 6.304 1.00 0.00 H new ATOM 0 HA PHE A 20 58.051 63.122 4.449 1.00 0.00 H new ATOM 0 HB2 PHE A 20 58.517 60.180 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 20 57.394 61.189 3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 20 58.257 62.993 1.480 1.00 0.00 H new ATOM 0 HD2 PHE A 20 60.913 60.305 3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 20 60.086 63.629 -0.057 1.00 0.00 H new ATOM 0 HE2 PHE A 20 62.731 60.934 1.964 1.00 0.00 H new ATOM 0 HZ PHE A 20 62.322 62.603 0.189 1.00 0.00 H new ATOM 331 N ALA A 21 55.961 62.644 5.877 1.00 0.00 N ATOM 332 CA ALA A 21 54.646 62.328 6.501 1.00 0.00 C ATOM 333 C ALA A 21 53.570 61.835 5.469 1.00 0.00 C ATOM 334 O ALA A 21 52.544 62.479 5.230 1.00 0.00 O ATOM 335 CB ALA A 21 54.254 63.580 7.308 1.00 0.00 C ATOM 0 H ALA A 21 56.095 63.632 5.664 1.00 0.00 H new ATOM 0 HA ALA A 21 54.715 61.469 7.168 1.00 0.00 H new ATOM 0 HB1 ALA A 21 53.293 63.413 7.794 1.00 0.00 H new ATOM 0 HB2 ALA A 21 55.013 63.778 8.064 1.00 0.00 H new ATOM 0 HB3 ALA A 21 54.178 64.436 6.638 1.00 0.00 H new ATOM 341 N GLU A 22 53.831 60.656 4.883 1.00 0.00 N ATOM 342 CA GLU A 22 52.947 59.983 3.891 1.00 0.00 C ATOM 343 C GLU A 22 53.258 58.450 3.874 1.00 0.00 C ATOM 344 O GLU A 22 54.400 58.021 4.097 1.00 0.00 O ATOM 345 CB GLU A 22 52.990 60.641 2.476 1.00 0.00 C ATOM 346 CG GLU A 22 54.343 60.723 1.720 1.00 0.00 C ATOM 347 CD GLU A 22 54.241 61.372 0.346 1.00 0.00 C ATOM 348 OE1 GLU A 22 53.864 60.678 -0.621 1.00 0.00 O ATOM 349 OE2 GLU A 22 54.557 62.575 0.227 1.00 0.00 O ATOM 0 H GLU A 22 54.678 60.124 5.083 1.00 0.00 H new ATOM 0 HA GLU A 22 51.913 60.118 4.208 1.00 0.00 H new ATOM 0 HB2 GLU A 22 52.291 60.097 1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 22 52.607 61.657 2.575 1.00 0.00 H new ATOM 0 HG2 GLU A 22 55.053 61.286 2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 22 54.747 59.717 1.607 1.00 0.00 H new ATOM 356 N ASP A 23 52.240 57.608 3.611 1.00 0.00 N ATOM 357 CA ASP A 23 52.411 56.129 3.539 1.00 0.00 C ATOM 358 C ASP A 23 53.205 55.665 2.266 1.00 0.00 C ATOM 359 O ASP A 23 52.666 55.491 1.170 1.00 0.00 O ATOM 360 CB ASP A 23 51.048 55.423 3.783 1.00 0.00 C ATOM 361 CG ASP A 23 49.932 55.617 2.752 1.00 0.00 C ATOM 362 OD1 ASP A 23 49.311 56.702 2.742 1.00 0.00 O ATOM 363 OD2 ASP A 23 49.656 54.677 1.977 1.00 0.00 O ATOM 0 H ASP A 23 51.284 57.921 3.443 1.00 0.00 H new ATOM 0 HA ASP A 23 53.062 55.804 4.350 1.00 0.00 H new ATOM 0 HB2 ASP A 23 51.239 54.353 3.868 1.00 0.00 H new ATOM 0 HB3 ASP A 23 50.669 55.757 4.749 1.00 0.00 H new ATOM 368 N VAL A 24 54.527 55.480 2.433 1.00 0.00 N ATOM 369 CA VAL A 24 55.439 55.052 1.334 1.00 0.00 C ATOM 370 C VAL A 24 55.640 53.514 1.512 1.00 0.00 C ATOM 371 O VAL A 24 56.358 53.059 2.410 1.00 0.00 O ATOM 372 CB VAL A 24 56.779 55.871 1.329 1.00 0.00 C ATOM 373 CG1 VAL A 24 57.751 55.443 0.202 1.00 0.00 C ATOM 374 CG2 VAL A 24 56.585 57.401 1.184 1.00 0.00 C ATOM 0 H VAL A 24 55.000 55.620 3.326 1.00 0.00 H new ATOM 0 HA VAL A 24 55.011 55.256 0.353 1.00 0.00 H new ATOM 0 HB VAL A 24 57.199 55.644 2.309 1.00 0.00 H new ATOM 0 HG11 VAL A 24 58.657 56.047 0.254 1.00 0.00 H new ATOM 0 HG12 VAL A 24 58.009 54.391 0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 24 57.272 55.589 -0.766 1.00 0.00 H new ATOM 0 HG21 VAL A 24 57.558 57.893 1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 24 56.075 57.616 0.245 1.00 0.00 H new ATOM 0 HG23 VAL A 24 55.986 57.772 2.015 1.00 0.00 H new ATOM 384 N GLY A 25 54.990 52.724 0.647 1.00 0.00 N ATOM 385 CA GLY A 25 55.027 51.243 0.729 1.00 0.00 C ATOM 386 C GLY A 25 55.019 50.615 -0.670 1.00 0.00 C ATOM 387 O GLY A 25 53.961 50.269 -1.199 1.00 0.00 O ATOM 0 H GLY A 25 54.427 53.081 -0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 25 55.920 50.927 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 25 54.168 50.885 1.297 1.00 0.00 H new ATOM 391 N SER A 26 56.212 50.482 -1.263 1.00 0.00 N ATOM 392 CA SER A 26 56.380 49.896 -2.616 1.00 0.00 C ATOM 393 C SER A 26 56.515 48.345 -2.586 1.00 0.00 C ATOM 394 O SER A 26 57.140 47.776 -1.682 1.00 0.00 O ATOM 395 CB SER A 26 57.585 50.590 -3.298 1.00 0.00 C ATOM 396 OG SER A 26 58.840 50.362 -2.645 1.00 0.00 O ATOM 0 H SER A 26 57.088 50.773 -0.829 1.00 0.00 H new ATOM 0 HA SER A 26 55.480 50.079 -3.203 1.00 0.00 H new ATOM 0 HB2 SER A 26 57.655 50.241 -4.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 57.398 51.663 -3.337 1.00 0.00 H new ATOM 0 HG SER A 26 59.551 50.828 -3.132 1.00 0.00 H new ATOM 402 N ASN A 27 55.957 47.656 -3.602 1.00 0.00 N ATOM 403 CA ASN A 27 56.076 46.176 -3.726 1.00 0.00 C ATOM 404 C ASN A 27 57.509 45.772 -4.222 1.00 0.00 C ATOM 405 O ASN A 27 57.788 45.700 -5.422 1.00 0.00 O ATOM 406 CB ASN A 27 54.899 45.681 -4.612 1.00 0.00 C ATOM 407 CG ASN A 27 54.693 44.161 -4.618 1.00 0.00 C ATOM 408 OD1 ASN A 27 55.249 43.433 -5.431 1.00 0.00 O ATOM 409 ND2 ASN A 27 53.890 43.627 -3.728 1.00 0.00 N ATOM 0 H ASN A 27 55.419 48.093 -4.350 1.00 0.00 H new ATOM 0 HA ASN A 27 55.985 45.675 -2.762 1.00 0.00 H new ATOM 0 HB2 ASN A 27 53.980 46.157 -4.270 1.00 0.00 H new ATOM 0 HB3 ASN A 27 55.068 46.015 -5.636 1.00 0.00 H new ATOM 0 HD21 ASN A 27 53.736 42.619 -3.720 1.00 0.00 H new ATOM 0 HD22 ASN A 27 53.420 44.220 -3.044 1.00 0.00 H new ATOM 416 N LYS A 28 58.420 45.554 -3.258 1.00 0.00 N ATOM 417 CA LYS A 28 59.833 45.179 -3.529 1.00 0.00 C ATOM 418 C LYS A 28 59.988 43.627 -3.643 1.00 0.00 C ATOM 419 O LYS A 28 59.362 42.856 -2.907 1.00 0.00 O ATOM 420 CB LYS A 28 60.740 45.750 -2.398 1.00 0.00 C ATOM 421 CG LYS A 28 60.949 47.287 -2.396 1.00 0.00 C ATOM 422 CD LYS A 28 61.789 47.756 -1.183 1.00 0.00 C ATOM 423 CE LYS A 28 62.104 49.265 -1.139 1.00 0.00 C ATOM 424 NZ LYS A 28 60.943 50.070 -0.663 1.00 0.00 N ATOM 0 H LYS A 28 58.204 45.631 -2.264 1.00 0.00 H new ATOM 0 HA LYS A 28 60.141 45.606 -4.484 1.00 0.00 H new ATOM 0 HB2 LYS A 28 60.312 45.461 -1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.717 45.272 -2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 28 61.446 47.587 -3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.979 47.785 -2.380 1.00 0.00 H new ATOM 0 HD2 LYS A 28 61.259 47.486 -0.270 1.00 0.00 H new ATOM 0 HD3 LYS A 28 62.730 47.206 -1.180 1.00 0.00 H new ATOM 0 HE2 LYS A 28 62.957 49.437 -0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 28 62.394 49.603 -2.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 61.264 51.025 -0.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 60.232 50.135 -1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 60.521 49.612 0.170 1.00 0.00 H new ATOM 438 N GLY A 29 60.860 43.180 -4.558 1.00 0.00 N ATOM 439 CA GLY A 29 61.108 41.732 -4.780 1.00 0.00 C ATOM 440 C GLY A 29 62.472 41.473 -5.438 1.00 0.00 C ATOM 441 O GLY A 29 63.447 41.174 -4.747 1.00 0.00 O ATOM 0 H GLY A 29 61.409 43.793 -5.160 1.00 0.00 H new ATOM 0 HA2 GLY A 29 61.060 41.206 -3.826 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.319 41.322 -5.410 1.00 0.00 H new ATOM 445 N ALA A 30 62.539 41.603 -6.771 1.00 0.00 N ATOM 446 CA ALA A 30 63.808 41.463 -7.529 1.00 0.00 C ATOM 447 C ALA A 30 64.692 42.753 -7.511 1.00 0.00 C ATOM 448 O ALA A 30 64.205 43.863 -7.752 1.00 0.00 O ATOM 449 CB ALA A 30 63.411 41.075 -8.966 1.00 0.00 C ATOM 0 H ALA A 30 61.729 41.806 -7.356 1.00 0.00 H new ATOM 0 HA ALA A 30 64.432 40.702 -7.060 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.309 40.958 -9.573 1.00 0.00 H new ATOM 0 HB2 ALA A 30 62.859 40.135 -8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 30 62.784 41.857 -9.394 1.00 0.00 H new ATOM 455 N ILE A 31 66.004 42.600 -7.248 1.00 0.00 N ATOM 456 CA ILE A 31 66.976 43.739 -7.258 1.00 0.00 C ATOM 457 C ILE A 31 67.478 44.092 -8.709 1.00 0.00 C ATOM 458 O ILE A 31 67.669 43.214 -9.556 1.00 0.00 O ATOM 459 CB ILE A 31 68.096 43.493 -6.177 1.00 0.00 C ATOM 460 CG1 ILE A 31 68.889 44.792 -5.836 1.00 0.00 C ATOM 461 CG2 ILE A 31 69.071 42.329 -6.500 1.00 0.00 C ATOM 462 CD1 ILE A 31 69.506 44.844 -4.426 1.00 0.00 C ATOM 0 H ILE A 31 66.428 41.700 -7.024 1.00 0.00 H new ATOM 0 HA ILE A 31 66.472 44.657 -6.955 1.00 0.00 H new ATOM 0 HB ILE A 31 67.539 43.180 -5.294 1.00 0.00 H new ATOM 0 HG12 ILE A 31 69.688 44.911 -6.567 1.00 0.00 H new ATOM 0 HG13 ILE A 31 68.221 45.645 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 31 69.805 42.237 -5.700 1.00 0.00 H new ATOM 0 HG22 ILE A 31 68.510 41.398 -6.587 1.00 0.00 H new ATOM 0 HG23 ILE A 31 69.583 42.534 -7.440 1.00 0.00 H new ATOM 0 HD11 ILE A 31 70.034 45.789 -4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 31 68.716 44.763 -3.680 1.00 0.00 H new ATOM 0 HD13 ILE A 31 70.206 44.017 -4.304 1.00 0.00 H new ATOM 474 N ILE A 32 67.683 45.395 -8.993 1.00 0.00 N ATOM 475 CA ILE A 32 68.170 45.883 -10.326 1.00 0.00 C ATOM 476 C ILE A 32 69.715 45.664 -10.525 1.00 0.00 C ATOM 477 O ILE A 32 70.509 45.785 -9.585 1.00 0.00 O ATOM 478 CB ILE A 32 67.668 47.359 -10.572 1.00 0.00 C ATOM 479 CG1 ILE A 32 67.811 47.874 -12.037 1.00 0.00 C ATOM 480 CG2 ILE A 32 68.297 48.422 -9.631 1.00 0.00 C ATOM 481 CD1 ILE A 32 66.864 47.229 -13.065 1.00 0.00 C ATOM 0 H ILE A 32 67.521 46.143 -8.319 1.00 0.00 H new ATOM 0 HA ILE A 32 67.729 45.271 -11.113 1.00 0.00 H new ATOM 0 HB ILE A 32 66.608 47.255 -10.341 1.00 0.00 H new ATOM 0 HG12 ILE A 32 67.644 48.951 -12.042 1.00 0.00 H new ATOM 0 HG13 ILE A 32 68.838 47.709 -12.362 1.00 0.00 H new ATOM 0 HG21 ILE A 32 67.894 49.406 -9.872 1.00 0.00 H new ATOM 0 HG22 ILE A 32 68.060 48.177 -8.596 1.00 0.00 H new ATOM 0 HG23 ILE A 32 69.379 48.431 -9.764 1.00 0.00 H new ATOM 0 HD11 ILE A 32 67.048 47.659 -14.049 1.00 0.00 H new ATOM 0 HD12 ILE A 32 67.042 46.154 -13.100 1.00 0.00 H new ATOM 0 HD13 ILE A 32 65.830 47.416 -12.775 1.00 0.00 H new ATOM 493 N GLY A 33 70.128 45.343 -11.766 1.00 0.00 N ATOM 494 CA GLY A 33 71.558 45.103 -12.107 1.00 0.00 C ATOM 495 C GLY A 33 72.379 46.370 -12.431 1.00 0.00 C ATOM 496 O GLY A 33 73.133 46.854 -11.585 1.00 0.00 O ATOM 0 H GLY A 33 69.494 45.242 -12.558 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.032 44.586 -11.273 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.603 44.432 -12.965 1.00 0.00 H new ATOM 500 N LEU A 34 72.241 46.896 -13.660 1.00 0.00 N ATOM 501 CA LEU A 34 72.905 48.167 -14.070 1.00 0.00 C ATOM 502 C LEU A 34 72.018 49.396 -13.687 1.00 0.00 C ATOM 503 O LEU A 34 70.861 49.506 -14.109 1.00 0.00 O ATOM 504 CB LEU A 34 73.195 48.156 -15.601 1.00 0.00 C ATOM 505 CG LEU A 34 74.267 47.158 -16.122 1.00 0.00 C ATOM 506 CD1 LEU A 34 74.132 46.979 -17.645 1.00 0.00 C ATOM 507 CD2 LEU A 34 75.708 47.600 -15.801 1.00 0.00 C ATOM 0 H LEU A 34 71.677 46.468 -14.394 1.00 0.00 H new ATOM 0 HA LEU A 34 73.853 48.251 -13.539 1.00 0.00 H new ATOM 0 HB2 LEU A 34 72.259 47.945 -16.119 1.00 0.00 H new ATOM 0 HB3 LEU A 34 73.501 49.161 -15.892 1.00 0.00 H new ATOM 0 HG LEU A 34 74.084 46.216 -15.605 1.00 0.00 H new ATOM 0 HD11 LEU A 34 74.888 46.278 -17.997 1.00 0.00 H new ATOM 0 HD12 LEU A 34 73.141 46.591 -17.879 1.00 0.00 H new ATOM 0 HD13 LEU A 34 74.271 47.941 -18.138 1.00 0.00 H new ATOM 0 HD21 LEU A 34 76.410 46.863 -16.190 1.00 0.00 H new ATOM 0 HD22 LEU A 34 75.904 48.567 -16.264 1.00 0.00 H new ATOM 0 HD23 LEU A 34 75.831 47.683 -14.721 1.00 0.00 H new ATOM 519 N MET A 35 72.579 50.330 -12.902 1.00 0.00 N ATOM 520 CA MET A 35 71.884 51.584 -12.505 1.00 0.00 C ATOM 521 C MET A 35 72.236 52.730 -13.509 1.00 0.00 C ATOM 522 O MET A 35 73.400 53.127 -13.634 1.00 0.00 O ATOM 523 CB MET A 35 72.302 51.890 -11.042 1.00 0.00 C ATOM 524 CG MET A 35 71.464 52.965 -10.325 1.00 0.00 C ATOM 525 SD MET A 35 72.110 53.176 -8.654 1.00 0.00 S ATOM 526 CE MET A 35 71.020 54.477 -8.054 1.00 0.00 C ATOM 0 H MET A 35 73.522 50.246 -12.522 1.00 0.00 H new ATOM 0 HA MET A 35 70.799 51.486 -12.543 1.00 0.00 H new ATOM 0 HB2 MET A 35 72.246 50.966 -10.466 1.00 0.00 H new ATOM 0 HB3 MET A 35 73.345 52.205 -11.039 1.00 0.00 H new ATOM 0 HG2 MET A 35 71.510 53.907 -10.871 1.00 0.00 H new ATOM 0 HG3 MET A 35 70.416 52.668 -10.291 1.00 0.00 H new ATOM 0 HE1 MET A 35 71.285 54.729 -7.027 1.00 0.00 H new ATOM 0 HE2 MET A 35 71.127 55.360 -8.684 1.00 0.00 H new ATOM 0 HE3 MET A 35 69.987 54.131 -8.087 1.00 0.00 H new ATOM 536 N VAL A 36 71.230 53.256 -14.231 1.00 0.00 N ATOM 537 CA VAL A 36 71.429 54.367 -15.211 1.00 0.00 C ATOM 538 C VAL A 36 71.292 55.753 -14.490 1.00 0.00 C ATOM 539 O VAL A 36 70.212 56.133 -14.028 1.00 0.00 O ATOM 540 CB VAL A 36 70.532 54.141 -16.479 1.00 0.00 C ATOM 541 CG1 VAL A 36 69.004 54.281 -16.275 1.00 0.00 C ATOM 542 CG2 VAL A 36 70.950 55.028 -17.673 1.00 0.00 C ATOM 0 H VAL A 36 70.264 52.936 -14.162 1.00 0.00 H new ATOM 0 HA VAL A 36 72.445 54.371 -15.605 1.00 0.00 H new ATOM 0 HB VAL A 36 70.721 53.090 -16.696 1.00 0.00 H new ATOM 0 HG11 VAL A 36 68.493 54.103 -17.221 1.00 0.00 H new ATOM 0 HG12 VAL A 36 68.667 53.553 -15.537 1.00 0.00 H new ATOM 0 HG13 VAL A 36 68.775 55.287 -15.923 1.00 0.00 H new ATOM 0 HG21 VAL A 36 70.295 54.829 -18.521 1.00 0.00 H new ATOM 0 HG22 VAL A 36 70.870 56.078 -17.392 1.00 0.00 H new ATOM 0 HG23 VAL A 36 71.980 54.804 -17.950 1.00 0.00 H new ATOM 552 N GLY A 37 72.411 56.485 -14.364 1.00 0.00 N ATOM 553 CA GLY A 37 72.436 57.780 -13.638 1.00 0.00 C ATOM 554 C GLY A 37 73.805 58.476 -13.736 1.00 0.00 C ATOM 555 O GLY A 37 74.027 59.271 -14.650 1.00 0.00 O ATOM 0 H GLY A 37 73.313 56.208 -14.752 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.667 58.437 -14.044 1.00 0.00 H new ATOM 0 HA3 GLY A 37 72.190 57.611 -12.589 1.00 0.00 H new ATOM 559 N GLY A 38 74.719 58.171 -12.804 1.00 0.00 N ATOM 560 CA GLY A 38 76.090 58.744 -12.822 1.00 0.00 C ATOM 561 C GLY A 38 77.044 58.198 -11.735 1.00 0.00 C ATOM 562 O GLY A 38 76.678 57.358 -10.908 1.00 0.00 O ATOM 0 H GLY A 38 74.543 57.534 -12.027 1.00 0.00 H new ATOM 0 HA2 GLY A 38 76.533 58.555 -13.800 1.00 0.00 H new ATOM 0 HA3 GLY A 38 76.016 59.826 -12.709 1.00 0.00 H new ATOM 566 N VAL A 39 78.293 58.695 -11.748 1.00 0.00 N ATOM 567 CA VAL A 39 79.327 58.316 -10.728 1.00 0.00 C ATOM 568 C VAL A 39 79.184 59.091 -9.372 1.00 0.00 C ATOM 569 O VAL A 39 78.989 58.454 -8.333 1.00 0.00 O ATOM 570 CB VAL A 39 80.797 58.287 -11.292 1.00 0.00 C ATOM 571 CG1 VAL A 39 81.037 57.153 -12.314 1.00 0.00 C ATOM 572 CG2 VAL A 39 81.346 59.605 -11.893 1.00 0.00 C ATOM 0 H VAL A 39 78.625 59.360 -12.446 1.00 0.00 H new ATOM 0 HA VAL A 39 79.108 57.277 -10.481 1.00 0.00 H new ATOM 0 HB VAL A 39 81.359 58.107 -10.375 1.00 0.00 H new ATOM 0 HG11 VAL A 39 82.069 57.190 -12.663 1.00 0.00 H new ATOM 0 HG12 VAL A 39 80.849 56.190 -11.840 1.00 0.00 H new ATOM 0 HG13 VAL A 39 80.363 57.278 -13.161 1.00 0.00 H new ATOM 0 HG21 VAL A 39 82.366 59.448 -12.244 1.00 0.00 H new ATOM 0 HG22 VAL A 39 80.718 59.913 -12.729 1.00 0.00 H new ATOM 0 HG23 VAL A 39 81.341 60.383 -11.129 1.00 0.00 H new ATOM 582 N VAL A 40 79.304 60.431 -9.372 1.00 0.00 N ATOM 583 CA VAL A 40 79.113 61.285 -8.166 1.00 0.00 C ATOM 584 C VAL A 40 78.342 62.524 -8.699 1.00 0.00 C ATOM 585 O VAL A 40 77.121 62.628 -8.440 1.00 0.00 O ATOM 586 CB VAL A 40 80.465 61.630 -7.439 1.00 0.00 C ATOM 587 CG1 VAL A 40 80.291 62.575 -6.225 1.00 0.00 C ATOM 588 CG2 VAL A 40 81.250 60.397 -6.928 1.00 0.00 C ATOM 589 OXT VAL A 40 78.943 63.388 -9.385 1.00 0.00 O ATOM 0 H VAL A 40 79.538 60.964 -10.210 1.00 0.00 H new ATOM 0 HA VAL A 40 78.553 60.779 -7.379 1.00 0.00 H new ATOM 0 HB VAL A 40 81.029 62.122 -8.231 1.00 0.00 H new ATOM 0 HG11 VAL A 40 81.264 62.769 -5.773 1.00 0.00 H new ATOM 0 HG12 VAL A 40 79.850 63.515 -6.556 1.00 0.00 H new ATOM 0 HG13 VAL A 40 79.637 62.106 -5.490 1.00 0.00 H new ATOM 0 HG21 VAL A 40 82.168 60.726 -6.441 1.00 0.00 H new ATOM 0 HG22 VAL A 40 80.638 59.846 -6.214 1.00 0.00 H new ATOM 0 HG23 VAL A 40 81.498 59.750 -7.769 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 67.986 66.275 4.670 1.00 0.00 C HETATM 601 CG9 23Y A 101 68.957 65.499 4.003 1.00 0.00 C HETATM 602 CG8 23Y A 101 70.160 66.084 3.591 1.00 0.00 C HETATM 603 OG2 23Y A 101 66.769 65.843 5.128 1.00 0.00 O HETATM 604 CG3 23Y A 101 66.207 66.926 5.929 1.00 0.00 C HETATM 605 CG5 23Y A 101 68.228 67.661 4.907 1.00 0.00 C HETATM 606 CG6 23Y A 101 69.448 68.276 4.446 1.00 0.00 C HETATM 607 CG7 23Y A 101 70.384 67.444 3.810 1.00 0.00 C HETATM 608 CG4 23Y A 101 66.986 68.243 5.587 1.00 0.00 C HETATM 609 CB1 23Y A 101 64.026 66.792 4.575 1.00 0.00 C HETATM 610 CB2 23Y A 101 62.641 66.903 4.470 1.00 0.00 C HETATM 611 CB3 23Y A 101 61.887 67.272 5.581 1.00 0.00 C HETATM 612 OB3 23Y A 101 60.528 67.398 5.480 1.00 0.00 O HETATM 613 CB4 23Y A 101 62.513 67.522 6.797 1.00 0.00 C HETATM 614 CB5 23Y A 101 63.898 67.412 6.906 1.00 0.00 C HETATM 615 CB6 23Y A 101 64.669 67.043 5.795 1.00 0.00 C HETATM 616 CC1 23Y A 101 68.101 68.948 7.822 1.00 0.00 C HETATM 617 CC2 23Y A 101 68.248 69.840 8.881 1.00 0.00 C HETATM 618 OC2 23Y A 101 69.167 69.586 9.862 1.00 0.00 O HETATM 619 CC3 23Y A 101 67.464 70.987 8.937 1.00 0.00 C HETATM 620 CC4 23Y A 101 66.537 71.248 7.937 1.00 0.00 C HETATM 621 OC4 23Y A 101 65.811 72.407 7.981 1.00 0.00 O HETATM 622 CC5 23Y A 101 66.374 70.348 6.886 1.00 0.00 C HETATM 623 CC6 23Y A 101 67.166 69.195 6.807 1.00 0.00 C HETATM 624 CD1 23Y A 101 69.699 69.784 4.632 1.00 0.00 C HETATM 625 CD2 23Y A 101 70.793 70.502 4.306 1.00 0.00 C HETATM 626 CE1 23Y A 101 70.417 74.210 5.296 1.00 0.00 C HETATM 627 CE2 23Y A 101 71.615 74.730 4.808 1.00 0.00 C HETATM 628 OE2 23Y A 101 71.898 76.062 4.946 1.00 0.00 O HETATM 629 CE3 23Y A 101 72.534 73.894 4.185 1.00 0.00 C HETATM 630 CE4 23Y A 101 72.256 72.539 4.033 1.00 0.00 C HETATM 631 CE5 23Y A 101 71.053 71.999 4.514 1.00 0.00 C HETATM 632 CE6 23Y A 101 70.146 72.850 5.164 1.00 0.00 C HETATM 633 CF5 23Y A 101 71.358 61.772 3.783 1.00 0.00 C HETATM 634 OF 23Y A 101 71.222 63.221 3.911 1.00 0.00 O HETATM 635 CF1 23Y A 101 71.272 63.990 2.667 1.00 0.00 C HETATM 636 OF1 23Y A 101 71.211 65.414 2.957 1.00 0.00 O HETATM 637 CF2 23Y A 101 72.613 63.714 1.928 1.00 0.00 C HETATM 638 OF2 23Y A 101 72.589 64.317 0.634 1.00 0.00 O HETATM 639 CF3 23Y A 101 72.882 62.193 1.777 1.00 0.00 C HETATM 640 OF3 23Y A 101 74.204 61.970 1.292 1.00 0.00 O HETATM 641 CF4 23Y A 101 72.719 61.433 3.114 1.00 0.00 C HETATM 642 OF4 23Y A 101 72.817 60.035 2.853 1.00 0.00 O HETATM 643 CF6 23Y A 101 71.224 61.155 5.184 1.00 0.00 C HETATM 644 OF6 23Y A 101 69.968 61.508 5.755 1.00 0.00 O HETATM 0 HOF4 23Y A 101 73.680 59.841 2.430 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 74.263 61.072 0.904 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 73.437 64.141 0.175 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 72.774 76.253 4.551 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 65.487 72.555 8.894 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 69.497 70.433 10.228 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 60.158 67.660 6.349 1.00 0.00 H new HETATM 0 HF62 23Y A 101 71.312 60.070 5.122 1.00 0.00 H new HETATM 0 HF61 23Y A 101 72.034 61.505 5.823 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 68.770 64.443 3.808 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 71.325 67.879 3.473 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 66.482 68.956 4.935 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 66.345 66.711 6.988 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 69.688 62.383 5.414 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 70.578 61.355 3.145 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 73.505 61.737 3.805 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 72.144 61.815 1.070 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 73.414 64.146 2.528 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 70.425 63.693 2.048 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 69.220 72.443 5.570 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 72.979 71.892 3.536 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 73.475 74.301 3.814 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 69.694 74.866 5.780 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 71.600 69.944 3.831 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 68.884 70.346 5.088 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 65.624 70.542 6.119 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 67.578 71.683 9.768 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 68.718 68.050 7.782 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 64.384 67.614 7.860 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 61.920 67.805 7.667 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 62.148 66.701 3.519 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 64.614 66.508 3.702 1.00 0.00 H new HETATM 677 CG1 23Y A 102 70.198 44.167 4.270 1.00 0.00 C HETATM 678 CG9 23Y A 102 70.972 43.268 3.523 1.00 0.00 C HETATM 679 CG8 23Y A 102 70.986 43.335 2.136 1.00 0.00 C HETATM 680 OG2 23Y A 102 70.090 44.195 5.634 1.00 0.00 O HETATM 681 CG3 23Y A 102 69.351 45.401 5.971 1.00 0.00 C HETATM 682 CG5 23Y A 102 69.408 45.146 3.603 1.00 0.00 C HETATM 683 CG6 23Y A 102 69.386 45.206 2.161 1.00 0.00 C HETATM 684 CG7 23Y A 102 70.205 44.295 1.468 1.00 0.00 C HETATM 685 CG4 23Y A 102 68.631 45.912 4.677 1.00 0.00 C HETATM 686 CB1 23Y A 102 68.232 46.250 8.101 1.00 0.00 C HETATM 687 CB2 23Y A 102 67.397 46.085 9.204 1.00 0.00 C HETATM 688 CB3 23Y A 102 66.741 44.875 9.406 1.00 0.00 C HETATM 689 OB3 23Y A 102 65.922 44.721 10.492 1.00 0.00 O HETATM 690 CB4 23Y A 102 66.917 43.826 8.507 1.00 0.00 C HETATM 691 CB5 23Y A 102 67.749 43.989 7.402 1.00 0.00 C HETATM 692 CB6 23Y A 102 68.418 45.202 7.189 1.00 0.00 C HETATM 693 CC1 23Y A 102 69.657 48.257 4.264 1.00 0.00 C HETATM 694 CC2 23Y A 102 69.538 49.641 4.196 1.00 0.00 C HETATM 695 OC2 23Y A 102 70.626 50.401 3.861 1.00 0.00 O HETATM 696 CC3 23Y A 102 68.316 50.249 4.466 1.00 0.00 C HETATM 697 CC4 23Y A 102 67.211 49.475 4.803 1.00 0.00 C HETATM 698 OC4 23Y A 102 66.015 50.083 5.073 1.00 0.00 O HETATM 699 CC5 23Y A 102 67.325 48.089 4.869 1.00 0.00 C HETATM 700 CC6 23Y A 102 68.548 47.463 4.593 1.00 0.00 C HETATM 701 CD1 23Y A 102 68.475 46.210 1.433 1.00 0.00 C HETATM 702 CD2 23Y A 102 68.343 46.430 0.108 1.00 0.00 C HETATM 703 CE1 23Y A 102 65.817 49.254 -0.620 1.00 0.00 C HETATM 704 CE2 23Y A 102 65.823 49.254 -2.012 1.00 0.00 C HETATM 705 OE2 23Y A 102 65.010 50.117 -2.697 1.00 0.00 O HETATM 706 CE3 23Y A 102 66.644 48.371 -2.704 1.00 0.00 C HETATM 707 CE4 23Y A 102 67.449 47.474 -2.006 1.00 0.00 C HETATM 708 CE5 23Y A 102 67.439 47.446 -0.603 1.00 0.00 C HETATM 709 CE6 23Y A 102 66.613 48.352 0.081 1.00 0.00 C HETATM 710 CF5 23Y A 102 70.785 41.370 -1.887 1.00 0.00 C HETATM 711 OF 23Y A 102 70.755 41.903 -0.535 1.00 0.00 O HETATM 712 CF1 23Y A 102 72.030 42.204 0.113 1.00 0.00 C HETATM 713 OF1 23Y A 102 71.801 42.373 1.536 1.00 0.00 O HETATM 714 CF2 23Y A 102 73.086 41.062 -0.065 1.00 0.00 C HETATM 715 OF2 23Y A 102 74.176 41.538 -0.855 1.00 0.00 O HETATM 716 CF3 23Y A 102 72.507 39.781 -0.724 1.00 0.00 C HETATM 717 OF3 23Y A 102 71.691 39.101 0.228 1.00 0.00 O HETATM 718 CF4 23Y A 102 71.638 40.060 -1.981 1.00 0.00 C HETATM 719 OF4 23Y A 102 72.485 40.141 -3.127 1.00 0.00 O HETATM 720 CF6 23Y A 102 69.325 41.196 -2.353 1.00 0.00 C HETATM 721 OF6 23Y A 102 68.593 40.310 -1.505 1.00 0.00 O HETATM 0 HOF4 23Y A 102 73.025 39.326 -3.193 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 70.940 39.676 0.485 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 74.046 41.268 -1.788 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 65.136 49.990 -3.661 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 65.344 49.403 5.290 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 70.375 51.348 3.857 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 65.539 43.819 10.487 1.00 0.00 H new HETATM 0 HF62 23Y A 102 68.833 42.168 -2.372 1.00 0.00 H new HETATM 0 HF61 23Y A 102 69.314 40.813 -3.373 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 71.567 42.511 4.034 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 70.235 44.335 0.379 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 67.563 45.713 4.595 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 70.035 46.181 6.305 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 68.975 40.330 -0.603 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 71.287 42.063 -2.562 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 70.933 39.232 -2.058 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 73.363 39.186 -1.043 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 73.415 40.786 0.937 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 72.422 43.107 -0.354 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 66.595 48.349 1.171 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 68.093 46.787 -2.555 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 66.658 48.381 -3.794 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 65.189 49.961 -0.078 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 68.958 45.806 -0.541 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 67.850 46.829 2.076 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 66.457 47.487 5.137 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 68.225 51.334 4.413 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 70.619 47.786 4.060 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 67.881 43.167 6.698 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 66.404 42.878 8.668 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 67.258 46.904 9.909 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 68.744 47.200 7.946 1.00 0.00 H new