USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 498 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -142:sc= 0.16 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 75:sc= 1.24 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -54:sc= 0.181 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.00328 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 59:sc= 0.0167 USER MOD Single : A 58 THR OG1 : rot -58:sc= 1.28 USER MOD Single : A 59 TYR OH : rot 169:sc= 0.0441 USER MOD Single : A 62 THR OG1 : rot 23:sc= 0.134 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.612 7.844 19.174 1.00 25.00 N ATOM 2 CA ALA A 1 -7.616 8.467 18.274 1.00 25.00 C ATOM 3 C ALA A 1 -6.172 8.025 18.524 1.00 25.00 C ATOM 4 O ALA A 1 -5.512 8.399 19.470 1.00 25.00 O ATOM 5 CB ALA A 1 -7.747 9.989 18.413 1.00 25.00 C ATOM 0 H1 ALA A 1 -9.562 8.197 18.938 1.00 25.00 H new ATOM 0 H2 ALA A 1 -8.587 6.811 19.057 1.00 25.00 H new ATOM 0 H3 ALA A 1 -8.388 8.086 20.160 1.00 25.00 H new ATOM 0 HA ALA A 1 -7.834 8.134 17.259 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -7.024 10.478 17.760 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -8.755 10.295 18.131 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -7.556 10.278 19.447 1.00 25.00 H new ATOM 10 N TYR A 2 -5.679 7.158 17.635 1.00 25.00 N ATOM 11 CA TYR A 2 -4.311 6.656 17.735 1.00 25.00 C ATOM 12 C TYR A 2 -3.366 7.597 16.983 1.00 25.00 C ATOM 13 O TYR A 2 -3.806 8.464 16.230 1.00 25.00 O ATOM 14 CB TYR A 2 -4.219 5.232 17.172 1.00 25.00 C ATOM 15 CG TYR A 2 -3.003 4.481 17.680 1.00 25.00 C ATOM 16 CD1 TYR A 2 -1.864 4.303 16.864 1.00 25.00 C ATOM 17 CD2 TYR A 2 -2.976 3.959 18.989 1.00 25.00 C ATOM 18 CE1 TYR A 2 -0.715 3.627 17.356 1.00 25.00 C ATOM 19 CE2 TYR A 2 -1.832 3.271 19.478 1.00 25.00 C ATOM 20 CZ TYR A 2 -0.712 3.118 18.657 1.00 25.00 C ATOM 21 OH TYR A 2 0.397 2.467 19.130 1.00 25.00 O ATOM 0 H TYR A 2 -6.206 6.792 16.842 1.00 25.00 H new ATOM 0 HA TYR A 2 -4.017 6.622 18.784 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -5.120 4.680 17.440 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -4.185 5.277 16.083 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -1.866 4.685 15.854 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -3.837 4.083 19.630 1.00 25.00 H new ATOM 0 HE1 TYR A 2 0.154 3.507 16.726 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -1.829 2.868 20.480 1.00 25.00 H new ATOM 0 HH TYR A 2 0.237 2.176 20.052 1.00 25.00 H new ATOM 31 N ARG A 3 -2.068 7.413 17.180 1.00 25.00 N ATOM 32 CA ARG A 3 -1.057 8.223 16.502 1.00 25.00 C ATOM 33 C ARG A 3 -1.178 8.046 14.981 1.00 25.00 C ATOM 34 O ARG A 3 -1.361 6.928 14.503 1.00 25.00 O ATOM 35 CB ARG A 3 0.341 7.777 16.912 1.00 25.00 C ATOM 36 CG ARG A 3 0.667 7.960 18.392 1.00 25.00 C ATOM 37 CD ARG A 3 1.900 7.136 18.776 1.00 25.00 C ATOM 38 NE ARG A 3 3.070 7.452 17.936 1.00 25.00 N ATOM 39 CZ ARG A 3 3.971 8.398 18.183 1.00 25.00 C ATOM 40 NH1 ARG A 3 3.911 9.173 19.238 1.00 25.00 N ATOM 41 NH2 ARG A 3 4.958 8.562 17.348 1.00 25.00 N ATOM 0 H ARG A 3 -1.685 6.706 17.808 1.00 25.00 H new ATOM 0 HA ARG A 3 -1.217 9.265 16.781 1.00 25.00 H new ATOM 0 HB2 ARG A 3 0.460 6.724 16.656 1.00 25.00 H new ATOM 0 HB3 ARG A 3 1.071 8.332 16.323 1.00 25.00 H new ATOM 0 HG2 ARG A 3 0.847 9.014 18.603 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -0.185 7.654 18.999 1.00 25.00 H new ATOM 0 HD2 ARG A 3 2.146 7.321 19.822 1.00 25.00 H new ATOM 0 HD3 ARG A 3 1.667 6.075 18.686 1.00 25.00 H new ATOM 0 HE ARG A 3 3.200 6.896 17.091 1.00 25.00 H new ATOM 0 HH11 ARG A 3 3.151 9.063 19.909 1.00 25.00 H new ATOM 0 HH12 ARG A 3 4.624 9.886 19.388 1.00 25.00 H new ATOM 0 HH21 ARG A 3 5.030 7.970 16.521 1.00 25.00 H new ATOM 0 HH22 ARG A 3 5.658 9.283 17.522 1.00 25.00 H new ATOM 55 N PRO A 4 -1.055 9.138 14.211 1.00 25.00 N ATOM 56 CA PRO A 4 -1.162 9.041 12.752 1.00 25.00 C ATOM 57 C PRO A 4 0.158 8.646 12.087 1.00 25.00 C ATOM 58 O PRO A 4 1.220 8.685 12.710 1.00 25.00 O ATOM 59 CB PRO A 4 -1.563 10.463 12.359 1.00 25.00 C ATOM 60 CG PRO A 4 -0.853 11.320 13.346 1.00 25.00 C ATOM 61 CD PRO A 4 -0.824 10.529 14.642 1.00 25.00 C ATOM 0 HA PRO A 4 -1.865 8.271 12.435 1.00 25.00 H new ATOM 0 HB2 PRO A 4 -1.261 10.696 11.338 1.00 25.00 H new ATOM 0 HB3 PRO A 4 -2.643 10.603 12.412 1.00 25.00 H new ATOM 0 HG2 PRO A 4 0.157 11.551 13.007 1.00 25.00 H new ATOM 0 HG3 PRO A 4 -1.369 12.270 13.480 1.00 25.00 H new ATOM 0 HD2 PRO A 4 0.132 10.635 15.154 1.00 25.00 H new ATOM 0 HD3 PRO A 4 -1.596 10.867 15.334 1.00 25.00 H new ATOM 69 N SER A 5 0.094 8.300 10.809 1.00 25.00 N ATOM 70 CA SER A 5 1.288 7.973 10.022 1.00 25.00 C ATOM 71 C SER A 5 1.075 8.435 8.580 1.00 25.00 C ATOM 72 O SER A 5 0.484 7.727 7.780 1.00 25.00 O ATOM 73 CB SER A 5 1.557 6.467 10.067 1.00 25.00 C ATOM 74 OG SER A 5 1.708 6.031 11.409 1.00 25.00 O ATOM 0 H SER A 5 -0.779 8.236 10.285 1.00 25.00 H new ATOM 0 HA SER A 5 2.154 8.484 10.442 1.00 25.00 H new ATOM 0 HB2 SER A 5 0.735 5.930 9.594 1.00 25.00 H new ATOM 0 HB3 SER A 5 2.458 6.235 9.499 1.00 25.00 H new ATOM 0 HG SER A 5 2.408 5.347 11.454 1.00 25.00 H new ATOM 80 N GLU A 6 1.495 9.658 8.283 1.00 25.00 N ATOM 81 CA GLU A 6 1.284 10.246 6.951 1.00 25.00 C ATOM 82 C GLU A 6 2.164 9.557 5.923 1.00 25.00 C ATOM 83 O GLU A 6 1.777 9.345 4.778 1.00 25.00 O ATOM 84 CB GLU A 6 1.650 11.734 6.965 1.00 25.00 C ATOM 85 CG GLU A 6 0.815 12.578 7.911 1.00 25.00 C ATOM 86 CD GLU A 6 -0.499 12.991 7.308 1.00 25.00 C ATOM 87 OE1 GLU A 6 -0.721 14.085 6.888 1.00 25.00 O ATOM 88 OE2 GLU A 6 -1.382 12.056 7.297 1.00 25.00 O ATOM 0 H GLU A 6 1.983 10.267 8.939 1.00 25.00 H new ATOM 0 HA GLU A 6 0.233 10.117 6.691 1.00 25.00 H new ATOM 0 HB2 GLU A 6 2.700 11.834 7.239 1.00 25.00 H new ATOM 0 HB3 GLU A 6 1.545 12.131 5.955 1.00 25.00 H new ATOM 0 HG2 GLU A 6 0.630 12.016 8.827 1.00 25.00 H new ATOM 0 HG3 GLU A 6 1.378 13.468 8.191 1.00 25.00 H new ATOM 96 N THR A 7 3.365 9.227 6.359 1.00 25.00 N ATOM 97 CA THR A 7 4.336 8.543 5.525 1.00 25.00 C ATOM 98 C THR A 7 4.561 7.168 6.106 1.00 25.00 C ATOM 99 O THR A 7 4.492 6.970 7.322 1.00 25.00 O ATOM 100 CB THR A 7 5.670 9.315 5.469 1.00 25.00 C ATOM 101 OG1 THR A 7 6.032 9.733 6.789 1.00 25.00 O ATOM 102 CG2 THR A 7 5.541 10.558 4.601 1.00 25.00 C ATOM 0 H THR A 7 3.696 9.426 7.303 1.00 25.00 H new ATOM 0 HA THR A 7 3.955 8.476 4.506 1.00 25.00 H new ATOM 0 HB THR A 7 6.427 8.654 5.047 1.00 25.00 H new ATOM 0 HG1 THR A 7 6.880 10.222 6.756 1.00 25.00 H new ATOM 0 HG21 THR A 7 6.494 11.086 4.577 1.00 25.00 H new ATOM 0 HG22 THR A 7 5.262 10.267 3.588 1.00 25.00 H new ATOM 0 HG23 THR A 7 4.774 11.213 5.015 1.00 25.00 H new ATOM 110 N LEU A 8 4.783 6.214 5.220 1.00 25.00 N ATOM 111 CA LEU A 8 4.949 4.820 5.591 1.00 25.00 C ATOM 112 C LEU A 8 6.243 4.315 4.998 1.00 25.00 C ATOM 113 O LEU A 8 6.534 4.552 3.832 1.00 25.00 O ATOM 114 CB LEU A 8 3.814 3.963 5.038 1.00 25.00 C ATOM 115 CG LEU A 8 2.386 4.020 5.602 1.00 25.00 C ATOM 116 CD1 LEU A 8 2.339 4.286 7.093 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.581 5.050 4.868 1.00 25.00 C ATOM 0 H LEU A 8 4.854 6.385 4.217 1.00 25.00 H new ATOM 0 HA LEU A 8 4.950 4.751 6.679 1.00 25.00 H new ATOM 0 HB2 LEU A 8 3.739 4.193 3.975 1.00 25.00 H new ATOM 0 HB3 LEU A 8 4.139 2.926 5.117 1.00 25.00 H new ATOM 0 HG LEU A 8 1.953 3.031 5.450 1.00 25.00 H new ATOM 0 HD11 LEU A 8 1.301 4.314 7.425 1.00 25.00 H new ATOM 0 HD12 LEU A 8 2.868 3.493 7.621 1.00 25.00 H new ATOM 0 HD13 LEU A 8 2.814 5.244 7.307 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.571 5.081 5.276 1.00 25.00 H new ATOM 0 HD22 LEU A 8 2.049 6.028 4.983 1.00 25.00 H new ATOM 0 HD23 LEU A 8 1.537 4.791 3.810 1.00 25.00 H new ATOM 129 N CYS A 9 7.004 3.605 5.810 1.00 25.00 N ATOM 130 CA CYS A 9 8.313 3.091 5.386 1.00 25.00 C ATOM 131 C CYS A 9 8.654 1.732 6.006 1.00 25.00 C ATOM 132 O CYS A 9 9.085 0.821 5.312 1.00 25.00 O ATOM 133 CB CYS A 9 9.396 4.109 5.762 1.00 25.00 C ATOM 134 SG CYS A 9 10.683 4.331 4.491 1.00 25.00 S ATOM 0 H CYS A 9 6.747 3.366 6.768 1.00 25.00 H new ATOM 0 HA CYS A 9 8.270 2.945 4.307 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.923 5.071 5.956 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.869 3.793 6.692 1.00 25.00 H new ATOM 139 N GLY A 10 8.450 1.608 7.314 1.00 25.00 N ATOM 140 CA GLY A 10 8.733 0.356 8.007 1.00 25.00 C ATOM 141 C GLY A 10 7.561 -0.605 7.944 1.00 25.00 C ATOM 142 O GLY A 10 6.802 -0.592 6.983 1.00 25.00 O ATOM 0 H GLY A 10 8.092 2.353 7.912 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.611 -0.113 7.564 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.975 0.565 9.049 1.00 25.00 H new ATOM 146 N GLY A 11 7.374 -1.402 8.991 1.00 25.00 N ATOM 147 CA GLY A 11 6.262 -2.353 9.032 1.00 25.00 C ATOM 148 C GLY A 11 4.901 -1.693 8.887 1.00 25.00 C ATOM 149 O GLY A 11 3.973 -2.293 8.390 1.00 25.00 O ATOM 0 H GLY A 11 7.971 -1.411 9.818 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.390 -3.085 8.235 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.295 -2.899 9.975 1.00 25.00 H new ATOM 153 N GLU A 12 4.823 -0.417 9.225 1.00 25.00 N ATOM 154 CA GLU A 12 3.597 0.366 9.059 1.00 25.00 C ATOM 155 C GLU A 12 3.127 0.413 7.600 1.00 25.00 C ATOM 156 O GLU A 12 1.942 0.556 7.330 1.00 25.00 O ATOM 157 CB GLU A 12 3.834 1.779 9.574 1.00 25.00 C ATOM 158 CG GLU A 12 4.102 1.835 11.061 1.00 25.00 C ATOM 159 CD GLU A 12 4.591 3.181 11.506 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.671 3.618 11.206 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.750 3.822 12.252 1.00 25.00 O ATOM 0 H GLU A 12 5.602 0.109 9.621 1.00 25.00 H new ATOM 0 HA GLU A 12 2.809 -0.121 9.633 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.680 2.215 9.042 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.963 2.393 9.345 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.188 1.587 11.601 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.842 1.079 11.322 1.00 25.00 H new ATOM 168 N LEU A 13 4.051 0.279 6.660 1.00 25.00 N ATOM 169 CA LEU A 13 3.694 0.233 5.244 1.00 25.00 C ATOM 170 C LEU A 13 2.948 -1.063 4.956 1.00 25.00 C ATOM 171 O LEU A 13 1.930 -1.065 4.278 1.00 25.00 O ATOM 172 CB LEU A 13 4.957 0.320 4.372 1.00 25.00 C ATOM 173 CG LEU A 13 4.764 0.271 2.847 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.811 1.350 2.320 1.00 25.00 C ATOM 175 CD2 LEU A 13 6.129 0.428 2.177 1.00 25.00 C ATOM 0 H LEU A 13 5.050 0.200 6.848 1.00 25.00 H new ATOM 0 HA LEU A 13 3.053 1.082 5.007 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.473 1.248 4.617 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.620 -0.498 4.655 1.00 25.00 H new ATOM 0 HG LEU A 13 4.309 -0.690 2.607 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.720 1.258 1.238 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.830 1.224 2.778 1.00 25.00 H new ATOM 0 HD13 LEU A 13 4.204 2.336 2.569 1.00 25.00 H new ATOM 0 HD21 LEU A 13 6.009 0.395 1.094 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.568 1.383 2.465 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.785 -0.383 2.494 1.00 25.00 H new ATOM 187 N VAL A 14 3.449 -2.154 5.515 1.00 25.00 N ATOM 188 CA VAL A 14 2.841 -3.476 5.358 1.00 25.00 C ATOM 189 C VAL A 14 1.463 -3.462 6.022 1.00 25.00 C ATOM 190 O VAL A 14 0.498 -4.000 5.483 1.00 25.00 O ATOM 191 CB VAL A 14 3.757 -4.570 6.010 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.199 -5.976 5.809 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.174 -4.501 5.413 1.00 25.00 C ATOM 0 H VAL A 14 4.290 -2.153 6.092 1.00 25.00 H new ATOM 0 HA VAL A 14 2.732 -3.714 4.300 1.00 25.00 H new ATOM 0 HB VAL A 14 3.790 -4.365 7.080 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.865 -6.702 6.276 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.211 -6.044 6.264 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.122 -6.188 4.743 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.800 -5.265 5.873 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.124 -4.672 4.338 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.602 -3.517 5.605 1.00 25.00 H new ATOM 203 N ASP A 15 1.367 -2.805 7.167 1.00 25.00 N ATOM 204 CA ASP A 15 0.104 -2.690 7.900 1.00 25.00 C ATOM 205 C ASP A 15 -0.925 -1.904 7.083 1.00 25.00 C ATOM 206 O ASP A 15 -2.081 -2.302 6.963 1.00 25.00 O ATOM 207 CB ASP A 15 0.325 -1.976 9.241 1.00 25.00 C ATOM 208 CG ASP A 15 1.308 -2.707 10.146 1.00 25.00 C ATOM 209 OD1 ASP A 15 1.391 -3.952 10.077 1.00 25.00 O ATOM 210 OD2 ASP A 15 2.024 -2.019 10.913 1.00 25.00 O ATOM 0 H ASP A 15 2.154 -2.337 7.617 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.270 -3.698 8.080 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.693 -0.967 9.054 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.631 -1.877 9.756 1.00 25.00 H new ATOM 215 N THR A 16 -0.502 -0.795 6.490 1.00 25.00 N ATOM 216 CA THR A 16 -1.402 0.021 5.677 1.00 25.00 C ATOM 217 C THR A 16 -1.827 -0.744 4.424 1.00 25.00 C ATOM 218 O THR A 16 -2.978 -0.674 4.005 1.00 25.00 O ATOM 219 CB THR A 16 -0.730 1.351 5.276 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.237 1.999 6.450 1.00 25.00 O ATOM 221 CG2 THR A 16 -1.718 2.297 4.616 1.00 25.00 C ATOM 0 H THR A 16 0.452 -0.439 6.554 1.00 25.00 H new ATOM 0 HA THR A 16 -2.285 0.246 6.275 1.00 25.00 H new ATOM 0 HB THR A 16 0.072 1.119 4.576 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.577 1.547 6.755 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.211 3.223 4.347 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.123 1.831 3.718 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.530 2.516 5.309 1.00 25.00 H new ATOM 229 N LEU A 17 -0.919 -1.516 3.849 1.00 25.00 N ATOM 230 CA LEU A 17 -1.251 -2.329 2.680 1.00 25.00 C ATOM 231 C LEU A 17 -2.311 -3.377 3.042 1.00 25.00 C ATOM 232 O LEU A 17 -3.237 -3.605 2.266 1.00 25.00 O ATOM 233 CB LEU A 17 0.015 -2.989 2.123 1.00 25.00 C ATOM 234 CG LEU A 17 0.898 -2.078 1.251 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.355 -2.515 1.275 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.408 -2.085 -0.196 1.00 25.00 C ATOM 0 H LEU A 17 0.047 -1.600 4.166 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.668 -1.686 1.905 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.612 -3.356 2.958 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.277 -3.858 1.533 1.00 25.00 H new ATOM 0 HG LEU A 17 0.826 -1.073 1.666 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.946 -1.847 0.648 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.729 -2.477 2.298 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.436 -3.534 0.896 1.00 25.00 H new ATOM 0 HD21 LEU A 17 1.043 -1.436 -0.798 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.450 -3.101 -0.589 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.620 -1.723 -0.234 1.00 25.00 H new ATOM 248 N GLN A 18 -2.231 -3.947 4.239 1.00 25.00 N ATOM 249 CA GLN A 18 -3.262 -4.885 4.713 1.00 25.00 C ATOM 250 C GLN A 18 -4.595 -4.176 4.910 1.00 25.00 C ATOM 251 O GLN A 18 -5.640 -4.736 4.632 1.00 25.00 O ATOM 252 CB GLN A 18 -2.864 -5.516 6.051 1.00 25.00 C ATOM 253 CG GLN A 18 -1.766 -6.529 5.951 1.00 25.00 C ATOM 254 CD GLN A 18 -1.250 -6.935 7.297 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.039 -6.559 7.569 1.00 25.00 O flip ATOM 256 NE2 GLN A 18 -1.932 -7.566 8.084 1.00 25.00 N flip ATOM 0 H GLN A 18 -1.472 -3.783 4.900 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.357 -5.658 3.951 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.552 -4.726 6.734 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.741 -5.990 6.491 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -2.133 -7.409 5.423 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.948 -6.119 5.358 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -2.880 -7.842 7.830 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -1.555 -7.818 8.997 1.00 25.00 H new ATOM 265 N PHE A 19 -4.566 -2.947 5.399 1.00 25.00 N ATOM 266 CA PHE A 19 -5.800 -2.195 5.618 1.00 25.00 C ATOM 267 C PHE A 19 -6.511 -1.861 4.304 1.00 25.00 C ATOM 268 O PHE A 19 -7.720 -2.039 4.184 1.00 25.00 O ATOM 269 CB PHE A 19 -5.487 -0.898 6.374 1.00 25.00 C ATOM 270 CG PHE A 19 -6.686 -0.010 6.564 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.682 -0.339 7.499 1.00 25.00 C ATOM 272 CD2 PHE A 19 -6.828 1.164 5.797 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.822 0.490 7.667 1.00 25.00 C ATOM 274 CE2 PHE A 19 -7.959 2.001 5.954 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.960 1.660 6.887 1.00 25.00 C ATOM 0 H PHE A 19 -3.712 -2.449 5.651 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.468 -2.823 6.207 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.071 -1.147 7.350 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.719 -0.347 5.831 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.579 -1.233 8.097 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.064 1.428 5.080 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.581 0.227 8.389 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.055 2.898 5.361 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.829 2.291 7.005 1.00 25.00 H new ATOM 285 N VAL A 20 -5.772 -1.349 3.332 1.00 25.00 N ATOM 286 CA VAL A 20 -6.372 -0.870 2.083 1.00 25.00 C ATOM 287 C VAL A 20 -6.740 -2.003 1.117 1.00 25.00 C ATOM 288 O VAL A 20 -7.775 -1.951 0.455 1.00 25.00 O ATOM 289 CB VAL A 20 -5.410 0.137 1.387 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.009 0.677 0.086 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.116 1.316 2.334 1.00 25.00 C ATOM 0 H VAL A 20 -4.758 -1.252 3.378 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.305 -0.374 2.350 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.488 -0.394 1.148 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.311 1.377 -0.373 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.197 -0.150 -0.599 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.947 1.189 0.302 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.442 2.018 1.843 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.048 1.822 2.585 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.649 0.943 3.246 1.00 25.00 H new ATOM 301 N CYS A 21 -5.906 -3.028 1.032 1.00 25.00 N ATOM 302 CA CYS A 21 -6.167 -4.147 0.119 1.00 25.00 C ATOM 303 C CYS A 21 -7.001 -5.231 0.811 1.00 25.00 C ATOM 304 O CYS A 21 -7.590 -6.113 0.171 1.00 25.00 O ATOM 305 CB CYS A 21 -4.830 -4.724 -0.348 1.00 25.00 C ATOM 306 SG CYS A 21 -4.941 -6.137 -1.487 1.00 25.00 S ATOM 0 H CYS A 21 -5.048 -3.115 1.576 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.735 -3.787 -0.739 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.262 -3.931 -0.835 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.261 -5.031 0.529 1.00 25.00 H new ATOM 311 N GLY A 22 -7.044 -5.177 2.130 1.00 25.00 N ATOM 312 CA GLY A 22 -7.732 -6.198 2.891 1.00 25.00 C ATOM 313 C GLY A 22 -6.880 -7.451 2.956 1.00 25.00 C ATOM 314 O GLY A 22 -5.724 -7.472 2.539 1.00 25.00 O ATOM 0 H GLY A 22 -6.613 -4.442 2.691 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.940 -5.836 3.898 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.693 -6.424 2.429 1.00 25.00 H new ATOM 318 N ASP A 23 -7.480 -8.527 3.440 1.00 25.00 N ATOM 319 CA ASP A 23 -6.800 -9.824 3.577 1.00 25.00 C ATOM 320 C ASP A 23 -6.443 -10.503 2.238 1.00 25.00 C ATOM 321 O ASP A 23 -6.035 -11.652 2.218 1.00 25.00 O ATOM 322 CB ASP A 23 -7.637 -10.778 4.437 1.00 25.00 C ATOM 323 CG ASP A 23 -6.792 -11.803 5.148 1.00 25.00 C ATOM 324 OD1 ASP A 23 -5.637 -11.646 5.400 1.00 25.00 O ATOM 325 OD2 ASP A 23 -7.450 -12.866 5.493 1.00 25.00 O ATOM 0 H ASP A 23 -8.451 -8.535 3.751 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.851 -9.604 4.065 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.199 -10.202 5.172 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.366 -11.287 3.806 1.00 25.00 H new ATOM 330 N ARG A 24 -6.709 -9.835 1.119 1.00 25.00 N ATOM 331 CA ARG A 24 -6.456 -10.388 -0.215 1.00 25.00 C ATOM 332 C ARG A 24 -4.972 -10.650 -0.466 1.00 25.00 C ATOM 333 O ARG A 24 -4.622 -11.471 -1.307 1.00 25.00 O ATOM 334 CB ARG A 24 -6.930 -9.380 -1.267 1.00 25.00 C ATOM 335 CG ARG A 24 -8.416 -9.426 -1.631 1.00 25.00 C ATOM 336 CD ARG A 24 -9.380 -9.076 -0.493 1.00 25.00 C ATOM 337 NE ARG A 24 -9.760 -10.270 0.289 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.712 -10.310 1.212 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.418 -9.253 1.535 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.955 -11.436 1.822 1.00 25.00 N ATOM 0 H ARG A 24 -7.106 -8.895 1.108 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.992 -11.335 -0.280 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.697 -8.377 -0.909 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.350 -9.537 -2.177 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.592 -8.739 -2.458 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.654 -10.427 -1.992 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -8.914 -8.343 0.166 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.276 -8.611 -0.905 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.249 -11.133 0.104 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.243 -8.362 1.071 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -12.142 -9.322 2.250 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -10.416 -12.270 1.587 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -11.684 -11.483 2.534 1.00 25.00 H new ATOM 354 N GLY A 25 -4.114 -9.923 0.234 1.00 25.00 N ATOM 355 CA GLY A 25 -2.683 -10.008 -0.004 1.00 25.00 C ATOM 356 C GLY A 25 -2.303 -8.950 -1.020 1.00 25.00 C ATOM 357 O GLY A 25 -3.155 -8.449 -1.733 1.00 25.00 O ATOM 0 H GLY A 25 -4.384 -9.270 0.969 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.134 -9.856 0.925 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.418 -10.999 -0.372 1.00 25.00 H new ATOM 361 N PHE A 26 -1.040 -8.568 -1.059 1.00 25.00 N ATOM 362 CA PHE A 26 -0.590 -7.465 -1.903 1.00 25.00 C ATOM 363 C PHE A 26 0.864 -7.724 -2.232 1.00 25.00 C ATOM 364 O PHE A 26 1.488 -8.583 -1.606 1.00 25.00 O ATOM 365 CB PHE A 26 -0.709 -6.150 -1.120 1.00 25.00 C ATOM 366 CG PHE A 26 -0.086 -6.219 0.244 1.00 25.00 C ATOM 367 CD1 PHE A 26 -0.872 -6.514 1.375 1.00 25.00 C ATOM 368 CD2 PHE A 26 1.296 -6.009 0.413 1.00 25.00 C ATOM 369 CE1 PHE A 26 -0.283 -6.612 2.653 1.00 25.00 C ATOM 370 CE2 PHE A 26 1.888 -6.105 1.693 1.00 25.00 C ATOM 371 CZ PHE A 26 1.090 -6.401 2.810 1.00 25.00 C ATOM 0 H PHE A 26 -0.298 -9.006 -0.513 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.189 -7.392 -2.810 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.235 -5.351 -1.690 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.762 -5.888 -1.019 1.00 25.00 H new ATOM 0 HD1 PHE A 26 -1.935 -6.667 1.263 1.00 25.00 H new ATOM 0 HD2 PHE A 26 1.910 -5.772 -0.444 1.00 25.00 H new ATOM 0 HE1 PHE A 26 -0.894 -6.850 3.511 1.00 25.00 H new ATOM 0 HE2 PHE A 26 2.950 -5.951 1.812 1.00 25.00 H new ATOM 0 HZ PHE A 26 1.537 -6.466 3.791 1.00 25.00 H new ATOM 381 N TYR A 27 1.424 -6.968 -3.167 1.00 25.00 N ATOM 382 CA TYR A 27 2.842 -7.100 -3.483 1.00 25.00 C ATOM 383 C TYR A 27 3.473 -5.725 -3.621 1.00 25.00 C ATOM 384 O TYR A 27 2.872 -4.813 -4.177 1.00 25.00 O ATOM 385 CB TYR A 27 3.012 -7.873 -4.796 1.00 25.00 C ATOM 386 CG TYR A 27 2.320 -9.222 -4.788 1.00 25.00 C ATOM 387 CD1 TYR A 27 2.909 -10.333 -4.150 1.00 25.00 C ATOM 388 CD2 TYR A 27 1.062 -9.392 -5.407 1.00 25.00 C ATOM 389 CE1 TYR A 27 2.251 -11.594 -4.128 1.00 25.00 C ATOM 390 CE2 TYR A 27 0.405 -10.654 -5.389 1.00 25.00 C ATOM 391 CZ TYR A 27 1.007 -11.738 -4.743 1.00 25.00 C ATOM 392 OH TYR A 27 0.374 -12.955 -4.711 1.00 25.00 O ATOM 0 H TYR A 27 0.927 -6.265 -3.714 1.00 25.00 H new ATOM 0 HA TYR A 27 3.334 -7.643 -2.676 1.00 25.00 H new ATOM 0 HB2 TYR A 27 2.617 -7.274 -5.617 1.00 25.00 H new ATOM 0 HB3 TYR A 27 4.075 -8.018 -4.990 1.00 25.00 H new ATOM 0 HD1 TYR A 27 3.872 -10.225 -3.672 1.00 25.00 H new ATOM 0 HD2 TYR A 27 0.593 -8.554 -5.900 1.00 25.00 H new ATOM 0 HE1 TYR A 27 2.713 -12.437 -3.637 1.00 25.00 H new ATOM 0 HE2 TYR A 27 -0.554 -10.774 -5.872 1.00 25.00 H new ATOM 0 HH TYR A 27 -0.483 -12.891 -5.183 1.00 25.00 H new ATOM 402 N PHE A 28 4.709 -5.590 -3.160 1.00 25.00 N ATOM 403 CA PHE A 28 5.441 -4.341 -3.264 1.00 25.00 C ATOM 404 C PHE A 28 6.927 -4.637 -3.100 1.00 25.00 C ATOM 405 O PHE A 28 7.291 -5.705 -2.622 1.00 25.00 O ATOM 406 CB PHE A 28 4.957 -3.351 -2.211 1.00 25.00 C ATOM 407 CG PHE A 28 5.532 -3.559 -0.838 1.00 25.00 C ATOM 408 CD1 PHE A 28 5.009 -4.545 0.015 1.00 25.00 C ATOM 409 CD2 PHE A 28 6.580 -2.734 -0.371 1.00 25.00 C ATOM 410 CE1 PHE A 28 5.522 -4.716 1.320 1.00 25.00 C ATOM 411 CE2 PHE A 28 7.108 -2.900 0.927 1.00 25.00 C ATOM 412 CZ PHE A 28 6.577 -3.893 1.777 1.00 25.00 C ATOM 0 H PHE A 28 5.228 -6.341 -2.706 1.00 25.00 H new ATOM 0 HA PHE A 28 5.269 -3.887 -4.240 1.00 25.00 H new ATOM 0 HB2 PHE A 28 5.201 -2.342 -2.542 1.00 25.00 H new ATOM 0 HB3 PHE A 28 3.871 -3.412 -2.148 1.00 25.00 H new ATOM 0 HD1 PHE A 28 4.206 -5.179 -0.331 1.00 25.00 H new ATOM 0 HD2 PHE A 28 6.982 -1.967 -1.016 1.00 25.00 H new ATOM 0 HE1 PHE A 28 5.109 -5.475 1.968 1.00 25.00 H new ATOM 0 HE2 PHE A 28 7.915 -2.269 1.268 1.00 25.00 H new ATOM 0 HZ PHE A 28 6.975 -4.024 2.773 1.00 25.00 H new ATOM 422 N SER A 29 7.767 -3.696 -3.515 1.00 25.00 N ATOM 423 CA SER A 29 9.232 -3.797 -3.388 1.00 25.00 C ATOM 424 C SER A 29 9.834 -5.101 -3.885 1.00 25.00 C ATOM 425 O SER A 29 10.698 -5.703 -3.248 1.00 25.00 O ATOM 426 CB SER A 29 9.658 -3.537 -1.938 1.00 25.00 C ATOM 427 OG SER A 29 11.043 -3.249 -1.865 1.00 25.00 O ATOM 0 H SER A 29 7.456 -2.830 -3.955 1.00 25.00 H new ATOM 0 HA SER A 29 9.629 -3.027 -4.049 1.00 25.00 H new ATOM 0 HB2 SER A 29 9.087 -2.703 -1.530 1.00 25.00 H new ATOM 0 HB3 SER A 29 9.430 -4.409 -1.325 1.00 25.00 H new ATOM 0 HG SER A 29 11.550 -3.971 -2.292 1.00 25.00 H new ATOM 433 N ARG A 30 9.401 -5.514 -5.061 1.00 25.00 N ATOM 434 CA ARG A 30 9.915 -6.729 -5.659 1.00 25.00 C ATOM 435 C ARG A 30 11.274 -6.520 -6.297 1.00 25.00 C ATOM 436 O ARG A 30 11.458 -5.564 -7.054 1.00 25.00 O ATOM 437 CB ARG A 30 8.950 -7.209 -6.727 1.00 25.00 C ATOM 438 CG ARG A 30 8.497 -8.591 -6.472 1.00 25.00 C ATOM 439 CD ARG A 30 9.273 -9.611 -7.317 1.00 25.00 C ATOM 440 NE ARG A 30 8.541 -10.886 -7.448 1.00 25.00 N ATOM 441 CZ ARG A 30 8.638 -11.924 -6.622 1.00 25.00 C ATOM 442 NH1 ARG A 30 9.422 -11.920 -5.570 1.00 25.00 N ATOM 443 NH2 ARG A 30 7.929 -12.992 -6.861 1.00 25.00 N ATOM 0 H ARG A 30 8.698 -5.028 -5.618 1.00 25.00 H new ATOM 0 HA ARG A 30 10.020 -7.467 -4.864 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.087 -6.544 -6.763 1.00 25.00 H new ATOM 0 HB3 ARG A 30 9.433 -7.158 -7.703 1.00 25.00 H new ATOM 0 HG2 ARG A 30 8.622 -8.825 -5.415 1.00 25.00 H new ATOM 0 HG3 ARG A 30 7.433 -8.671 -6.693 1.00 25.00 H new ATOM 0 HD2 ARG A 30 9.459 -9.196 -8.307 1.00 25.00 H new ATOM 0 HD3 ARG A 30 10.246 -9.796 -6.861 1.00 25.00 H new ATOM 0 HE ARG A 30 7.906 -10.979 -8.241 1.00 25.00 H new ATOM 0 HH11 ARG A 30 9.988 -11.098 -5.359 1.00 25.00 H new ATOM 0 HH12 ARG A 30 9.465 -12.739 -4.963 1.00 25.00 H new ATOM 0 HH21 ARG A 30 7.311 -13.023 -7.672 1.00 25.00 H new ATOM 0 HH22 ARG A 30 7.992 -13.796 -6.237 1.00 25.00 H new ATOM 457 N PRO A 31 12.230 -7.429 -6.041 1.00 25.00 N ATOM 458 CA PRO A 31 13.467 -7.243 -6.797 1.00 25.00 C ATOM 459 C PRO A 31 13.291 -7.610 -8.269 1.00 25.00 C ATOM 460 O PRO A 31 12.348 -8.320 -8.632 1.00 25.00 O ATOM 461 CB PRO A 31 14.442 -8.190 -6.093 1.00 25.00 C ATOM 462 CG PRO A 31 13.575 -9.297 -5.618 1.00 25.00 C ATOM 463 CD PRO A 31 12.310 -8.613 -5.161 1.00 25.00 C ATOM 0 HA PRO A 31 13.808 -6.208 -6.811 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.213 -8.549 -6.774 1.00 25.00 H new ATOM 0 HB3 PRO A 31 14.952 -7.697 -5.265 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.374 -10.014 -6.414 1.00 25.00 H new ATOM 0 HG3 PRO A 31 14.045 -9.849 -4.804 1.00 25.00 H new ATOM 0 HD2 PRO A 31 11.439 -9.259 -5.275 1.00 25.00 H new ATOM 0 HD3 PRO A 31 12.362 -8.331 -4.110 1.00 25.00 H new ATOM 471 N ALA A 32 14.194 -7.123 -9.108 1.00 25.00 N ATOM 472 CA ALA A 32 14.148 -7.371 -10.543 1.00 25.00 C ATOM 473 C ALA A 32 15.573 -7.267 -11.083 1.00 25.00 C ATOM 474 O ALA A 32 16.463 -6.798 -10.375 1.00 25.00 O ATOM 475 CB ALA A 32 13.234 -6.331 -11.227 1.00 25.00 C ATOM 0 H ALA A 32 14.980 -6.544 -8.813 1.00 25.00 H new ATOM 0 HA ALA A 32 13.743 -8.362 -10.748 1.00 25.00 H new ATOM 0 HB1 ALA A 32 13.204 -6.522 -12.300 1.00 25.00 H new ATOM 0 HB2 ALA A 32 12.227 -6.406 -10.817 1.00 25.00 H new ATOM 0 HB3 ALA A 32 13.625 -5.329 -11.048 1.00 25.00 H new ATOM 481 N SER A 33 15.742 -7.659 -12.344 1.00 25.00 N ATOM 482 CA SER A 33 17.005 -7.603 -13.070 1.00 25.00 C ATOM 483 C SER A 33 18.189 -8.378 -12.470 1.00 25.00 C ATOM 484 O SER A 33 18.096 -8.993 -11.415 1.00 25.00 O ATOM 485 CB SER A 33 17.380 -6.144 -13.289 1.00 25.00 C ATOM 486 OG SER A 33 16.221 -5.355 -13.498 1.00 25.00 O ATOM 0 H SER A 33 14.978 -8.036 -12.905 1.00 25.00 H new ATOM 0 HA SER A 33 16.816 -8.126 -14.007 1.00 25.00 H new ATOM 0 HB2 SER A 33 17.929 -5.771 -12.425 1.00 25.00 H new ATOM 0 HB3 SER A 33 18.044 -6.059 -14.149 1.00 25.00 H new ATOM 0 HG SER A 33 16.482 -4.420 -13.635 1.00 25.00 H new ATOM 492 N ARG A 34 19.295 -8.391 -13.209 1.00 25.00 N ATOM 493 CA ARG A 34 20.524 -9.082 -12.785 1.00 25.00 C ATOM 494 C ARG A 34 21.535 -8.091 -12.224 1.00 25.00 C ATOM 495 O ARG A 34 22.573 -8.480 -11.706 1.00 25.00 O ATOM 496 CB ARG A 34 21.156 -9.803 -13.981 1.00 25.00 C ATOM 497 CG ARG A 34 20.548 -11.174 -14.287 1.00 25.00 C ATOM 498 CD ARG A 34 21.029 -12.228 -13.284 1.00 25.00 C ATOM 499 NE ARG A 34 20.572 -13.582 -13.651 1.00 25.00 N ATOM 500 CZ ARG A 34 20.889 -14.699 -13.003 1.00 25.00 C ATOM 501 NH1 ARG A 34 21.661 -14.699 -11.943 1.00 25.00 N ATOM 502 NH2 ARG A 34 20.427 -15.838 -13.437 1.00 25.00 N ATOM 0 H ARG A 34 19.372 -7.928 -14.114 1.00 25.00 H new ATOM 0 HA ARG A 34 20.257 -9.801 -12.011 1.00 25.00 H new ATOM 0 HB2 ARG A 34 21.059 -9.171 -14.864 1.00 25.00 H new ATOM 0 HB3 ARG A 34 22.223 -9.926 -13.793 1.00 25.00 H new ATOM 0 HG2 ARG A 34 19.460 -11.108 -14.256 1.00 25.00 H new ATOM 0 HG3 ARG A 34 20.820 -11.478 -15.298 1.00 25.00 H new ATOM 0 HD2 ARG A 34 22.118 -12.213 -13.235 1.00 25.00 H new ATOM 0 HD3 ARG A 34 20.661 -11.977 -12.289 1.00 25.00 H new ATOM 0 HE ARG A 34 19.965 -13.668 -14.466 1.00 25.00 H new ATOM 0 HH11 ARG A 34 22.041 -13.821 -11.589 1.00 25.00 H new ATOM 0 HH12 ARG A 34 21.882 -15.577 -11.473 1.00 25.00 H new ATOM 0 HH21 ARG A 34 19.830 -15.865 -14.264 1.00 25.00 H new ATOM 0 HH22 ARG A 34 20.662 -16.703 -12.950 1.00 25.00 H new ATOM 516 N VAL A 35 21.236 -6.814 -12.378 1.00 25.00 N ATOM 517 CA VAL A 35 22.106 -5.734 -11.939 1.00 25.00 C ATOM 518 C VAL A 35 21.270 -4.808 -11.072 1.00 25.00 C ATOM 519 O VAL A 35 20.090 -5.065 -10.862 1.00 25.00 O ATOM 520 CB VAL A 35 22.685 -4.938 -13.156 1.00 25.00 C ATOM 521 CG1 VAL A 35 23.504 -5.868 -14.064 1.00 25.00 C ATOM 522 CG2 VAL A 35 21.568 -4.240 -13.979 1.00 25.00 C ATOM 0 H VAL A 35 20.373 -6.492 -12.816 1.00 25.00 H new ATOM 0 HA VAL A 35 22.952 -6.142 -11.386 1.00 25.00 H new ATOM 0 HB VAL A 35 23.335 -4.161 -12.754 1.00 25.00 H new ATOM 0 HG11 VAL A 35 23.900 -5.299 -14.905 1.00 25.00 H new ATOM 0 HG12 VAL A 35 24.329 -6.297 -13.496 1.00 25.00 H new ATOM 0 HG13 VAL A 35 22.865 -6.669 -14.436 1.00 25.00 H new ATOM 0 HG21 VAL A 35 22.015 -3.699 -14.813 1.00 25.00 H new ATOM 0 HG22 VAL A 35 20.875 -4.990 -14.361 1.00 25.00 H new ATOM 0 HG23 VAL A 35 21.029 -3.540 -13.340 1.00 25.00 H new ATOM 532 N SER A 36 21.871 -3.720 -10.613 1.00 25.00 N ATOM 533 CA SER A 36 21.167 -2.673 -9.876 1.00 25.00 C ATOM 534 C SER A 36 20.220 -1.872 -10.794 1.00 25.00 C ATOM 535 O SER A 36 19.499 -2.435 -11.601 1.00 25.00 O ATOM 536 CB SER A 36 22.213 -1.754 -9.242 1.00 25.00 C ATOM 537 OG SER A 36 23.293 -2.520 -8.744 1.00 25.00 O ATOM 0 H SER A 36 22.866 -3.535 -10.740 1.00 25.00 H new ATOM 0 HA SER A 36 20.545 -3.127 -9.104 1.00 25.00 H new ATOM 0 HB2 SER A 36 22.574 -1.038 -9.980 1.00 25.00 H new ATOM 0 HB3 SER A 36 21.761 -1.179 -8.434 1.00 25.00 H new ATOM 0 HG SER A 36 23.959 -1.924 -8.341 1.00 25.00 H new ATOM 543 N ARG A 37 20.243 -0.546 -10.663 1.00 25.00 N ATOM 544 CA ARG A 37 19.437 0.368 -11.485 1.00 25.00 C ATOM 545 C ARG A 37 17.936 0.052 -11.368 1.00 25.00 C ATOM 546 O ARG A 37 17.188 0.151 -12.330 1.00 25.00 O ATOM 547 CB ARG A 37 19.889 0.291 -12.951 1.00 25.00 C ATOM 548 CG ARG A 37 21.411 0.401 -13.203 1.00 25.00 C ATOM 549 CD ARG A 37 21.997 1.701 -12.683 1.00 25.00 C ATOM 550 NE ARG A 37 23.421 1.843 -13.042 1.00 25.00 N ATOM 551 CZ ARG A 37 24.218 2.837 -12.654 1.00 25.00 C ATOM 552 NH1 ARG A 37 23.797 3.817 -11.891 1.00 25.00 N ATOM 553 NH2 ARG A 37 25.463 2.843 -13.042 1.00 25.00 N ATOM 0 H ARG A 37 20.827 -0.067 -9.977 1.00 25.00 H new ATOM 0 HA ARG A 37 19.591 1.382 -11.116 1.00 25.00 H new ATOM 0 HB2 ARG A 37 19.540 -0.654 -13.368 1.00 25.00 H new ATOM 0 HB3 ARG A 37 19.392 1.087 -13.505 1.00 25.00 H new ATOM 0 HG2 ARG A 37 21.916 -0.438 -12.724 1.00 25.00 H new ATOM 0 HG3 ARG A 37 21.605 0.322 -14.273 1.00 25.00 H new ATOM 0 HD2 ARG A 37 21.434 2.541 -13.089 1.00 25.00 H new ATOM 0 HD3 ARG A 37 21.890 1.740 -11.599 1.00 25.00 H new ATOM 0 HE ARG A 37 23.828 1.121 -13.636 1.00 25.00 H new ATOM 0 HH11 ARG A 37 22.828 3.836 -11.573 1.00 25.00 H new ATOM 0 HH12 ARG A 37 24.439 4.560 -11.615 1.00 25.00 H new ATOM 0 HH21 ARG A 37 25.816 2.092 -13.636 1.00 25.00 H new ATOM 0 HH22 ARG A 37 26.084 3.598 -12.752 1.00 25.00 H new ATOM 567 N ARG A 38 17.529 -0.353 -10.169 1.00 25.00 N ATOM 568 CA ARG A 38 16.141 -0.738 -9.888 1.00 25.00 C ATOM 569 C ARG A 38 15.133 0.386 -10.142 1.00 25.00 C ATOM 570 O ARG A 38 15.437 1.565 -9.984 1.00 25.00 O ATOM 571 CB ARG A 38 16.020 -1.230 -8.444 1.00 25.00 C ATOM 572 CG ARG A 38 16.553 -0.257 -7.386 1.00 25.00 C ATOM 573 CD ARG A 38 15.550 -0.091 -6.266 1.00 25.00 C ATOM 574 NE ARG A 38 14.598 0.988 -6.573 1.00 25.00 N ATOM 575 CZ ARG A 38 14.608 2.214 -6.061 1.00 25.00 C ATOM 576 NH1 ARG A 38 15.476 2.609 -5.162 1.00 25.00 N ATOM 577 NH2 ARG A 38 13.709 3.053 -6.478 1.00 25.00 N ATOM 0 H ARG A 38 18.148 -0.425 -9.362 1.00 25.00 H new ATOM 0 HA ARG A 38 15.894 -1.539 -10.584 1.00 25.00 H new ATOM 0 HB2 ARG A 38 14.971 -1.436 -8.232 1.00 25.00 H new ATOM 0 HB3 ARG A 38 16.556 -2.175 -8.351 1.00 25.00 H new ATOM 0 HG2 ARG A 38 17.497 -0.627 -6.985 1.00 25.00 H new ATOM 0 HG3 ARG A 38 16.759 0.710 -7.844 1.00 25.00 H new ATOM 0 HD2 ARG A 38 15.010 -1.026 -6.113 1.00 25.00 H new ATOM 0 HD3 ARG A 38 16.071 0.132 -5.335 1.00 25.00 H new ATOM 0 HE ARG A 38 13.859 0.774 -7.243 1.00 25.00 H new ATOM 0 HH11 ARG A 38 16.189 1.963 -4.823 1.00 25.00 H new ATOM 0 HH12 ARG A 38 15.439 3.563 -4.802 1.00 25.00 H new ATOM 0 HH21 ARG A 38 13.025 2.762 -7.177 1.00 25.00 H new ATOM 0 HH22 ARG A 38 13.687 4.003 -6.107 1.00 25.00 H new ATOM 591 N SER A 39 13.926 -0.013 -10.515 1.00 25.00 N ATOM 592 CA SER A 39 12.839 0.915 -10.829 1.00 25.00 C ATOM 593 C SER A 39 12.208 1.550 -9.590 1.00 25.00 C ATOM 594 O SER A 39 12.488 1.157 -8.456 1.00 25.00 O ATOM 595 CB SER A 39 11.752 0.150 -11.583 1.00 25.00 C ATOM 596 OG SER A 39 12.324 -0.591 -12.646 1.00 25.00 O ATOM 0 H SER A 39 13.667 -0.995 -10.610 1.00 25.00 H new ATOM 0 HA SER A 39 13.266 1.721 -11.425 1.00 25.00 H new ATOM 0 HB2 SER A 39 11.230 -0.522 -10.901 1.00 25.00 H new ATOM 0 HB3 SER A 39 11.011 0.847 -11.973 1.00 25.00 H new ATOM 0 HG SER A 39 11.619 -1.079 -13.121 1.00 25.00 H new ATOM 602 N ARG A 40 11.308 2.500 -9.824 1.00 25.00 N ATOM 603 CA ARG A 40 10.525 3.140 -8.755 1.00 25.00 C ATOM 604 C ARG A 40 9.599 2.116 -8.092 1.00 25.00 C ATOM 605 O ARG A 40 9.343 1.054 -8.651 1.00 25.00 O ATOM 606 CB ARG A 40 9.689 4.290 -9.342 1.00 25.00 C ATOM 607 CG ARG A 40 8.617 3.838 -10.347 1.00 25.00 C ATOM 608 CD ARG A 40 7.855 5.018 -10.945 1.00 25.00 C ATOM 609 NE ARG A 40 8.719 5.863 -11.792 1.00 25.00 N ATOM 610 CZ ARG A 40 8.290 6.789 -12.643 1.00 25.00 C ATOM 611 NH1 ARG A 40 7.014 7.038 -12.827 1.00 25.00 N ATOM 612 NH2 ARG A 40 9.162 7.474 -13.329 1.00 25.00 N ATOM 0 H ARG A 40 11.096 2.853 -10.757 1.00 25.00 H new ATOM 0 HA ARG A 40 11.210 3.535 -8.005 1.00 25.00 H new ATOM 0 HB2 ARG A 40 9.204 4.825 -8.526 1.00 25.00 H new ATOM 0 HB3 ARG A 40 10.358 4.997 -9.834 1.00 25.00 H new ATOM 0 HG2 ARG A 40 9.089 3.269 -11.148 1.00 25.00 H new ATOM 0 HG3 ARG A 40 7.915 3.168 -9.851 1.00 25.00 H new ATOM 0 HD2 ARG A 40 7.019 4.647 -11.537 1.00 25.00 H new ATOM 0 HD3 ARG A 40 7.433 5.622 -10.141 1.00 25.00 H new ATOM 0 HE ARG A 40 9.727 5.725 -11.718 1.00 25.00 H new ATOM 0 HH11 ARG A 40 6.312 6.512 -12.307 1.00 25.00 H new ATOM 0 HH12 ARG A 40 6.725 7.757 -13.490 1.00 25.00 H new ATOM 0 HH21 ARG A 40 10.159 7.296 -13.209 1.00 25.00 H new ATOM 0 HH22 ARG A 40 8.847 8.188 -13.986 1.00 25.00 H new ATOM 626 N GLY A 41 9.070 2.453 -6.925 1.00 25.00 N ATOM 627 CA GLY A 41 8.147 1.565 -6.231 1.00 25.00 C ATOM 628 C GLY A 41 7.345 2.325 -5.195 1.00 25.00 C ATOM 629 O GLY A 41 7.524 3.527 -5.055 1.00 25.00 O ATOM 0 H GLY A 41 9.262 3.330 -6.440 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.473 1.100 -6.950 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.703 0.761 -5.749 1.00 25.00 H new ATOM 633 N ILE A 42 6.480 1.642 -4.460 1.00 25.00 N ATOM 634 CA ILE A 42 5.633 2.301 -3.458 1.00 25.00 C ATOM 635 C ILE A 42 6.419 2.970 -2.318 1.00 25.00 C ATOM 636 O ILE A 42 5.978 3.962 -1.766 1.00 25.00 O ATOM 637 CB ILE A 42 4.590 1.324 -2.882 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.604 2.094 -1.998 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.251 0.177 -2.110 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.251 1.524 -1.965 1.00 25.00 C ATOM 0 H ILE A 42 6.341 0.634 -4.533 1.00 25.00 H new ATOM 0 HA ILE A 42 5.124 3.103 -3.993 1.00 25.00 H new ATOM 0 HB ILE A 42 4.046 0.869 -3.710 1.00 25.00 H new ATOM 0 HG12 ILE A 42 3.996 2.129 -0.982 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.544 3.123 -2.352 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.482 -0.490 -1.720 1.00 25.00 H new ATOM 0 HG22 ILE A 42 5.909 -0.379 -2.778 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.833 0.583 -1.283 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.617 2.129 -1.317 1.00 25.00 H new ATOM 0 HD12 ILE A 42 1.836 1.514 -2.973 1.00 25.00 H new ATOM 0 HD13 ILE A 42 2.295 0.505 -1.581 1.00 25.00 H new ATOM 652 N VAL A 43 7.611 2.490 -2.000 1.00 25.00 N ATOM 653 CA VAL A 43 8.409 3.137 -0.955 1.00 25.00 C ATOM 654 C VAL A 43 8.771 4.567 -1.395 1.00 25.00 C ATOM 655 O VAL A 43 8.830 5.484 -0.591 1.00 25.00 O ATOM 656 CB VAL A 43 9.672 2.287 -0.598 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.639 2.171 -1.790 1.00 25.00 C ATOM 658 CG2 VAL A 43 10.387 2.862 0.621 1.00 25.00 C ATOM 0 H VAL A 43 8.044 1.675 -2.434 1.00 25.00 H new ATOM 0 HA VAL A 43 7.818 3.204 -0.041 1.00 25.00 H new ATOM 0 HB VAL A 43 9.328 1.282 -0.356 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.503 1.573 -1.501 1.00 25.00 H new ATOM 0 HG12 VAL A 43 10.130 1.692 -2.626 1.00 25.00 H new ATOM 0 HG13 VAL A 43 10.970 3.166 -2.088 1.00 25.00 H new ATOM 0 HG21 VAL A 43 11.262 2.254 0.850 1.00 25.00 H new ATOM 0 HG22 VAL A 43 10.701 3.884 0.410 1.00 25.00 H new ATOM 0 HG23 VAL A 43 9.710 2.859 1.475 1.00 25.00 H new ATOM 668 N GLU A 44 8.918 4.780 -2.692 1.00 25.00 N ATOM 669 CA GLU A 44 9.198 6.110 -3.216 1.00 25.00 C ATOM 670 C GLU A 44 7.969 6.996 -3.106 1.00 25.00 C ATOM 671 O GLU A 44 8.057 8.208 -3.025 1.00 25.00 O ATOM 672 CB GLU A 44 9.594 5.995 -4.677 1.00 25.00 C ATOM 673 CG GLU A 44 10.927 6.590 -4.977 1.00 25.00 C ATOM 674 CD GLU A 44 11.309 6.339 -6.428 1.00 25.00 C ATOM 675 OE1 GLU A 44 10.592 6.817 -7.335 1.00 25.00 O ATOM 676 OE2 GLU A 44 12.235 5.528 -6.658 1.00 25.00 O ATOM 0 H GLU A 44 8.849 4.051 -3.402 1.00 25.00 H new ATOM 0 HA GLU A 44 10.008 6.553 -2.636 1.00 25.00 H new ATOM 0 HB2 GLU A 44 9.601 4.943 -4.962 1.00 25.00 H new ATOM 0 HB3 GLU A 44 8.839 6.486 -5.290 1.00 25.00 H new ATOM 0 HG2 GLU A 44 10.906 7.662 -4.781 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.680 6.160 -4.317 1.00 25.00 H new ATOM 683 N GLU A 45 6.813 6.364 -3.127 1.00 25.00 N ATOM 684 CA GLU A 45 5.543 7.066 -3.116 1.00 25.00 C ATOM 685 C GLU A 45 5.043 7.377 -1.711 1.00 25.00 C ATOM 686 O GLU A 45 4.365 8.370 -1.527 1.00 25.00 O ATOM 687 CB GLU A 45 4.509 6.210 -3.835 1.00 25.00 C ATOM 688 CG GLU A 45 4.857 5.953 -5.302 1.00 25.00 C ATOM 689 CD GLU A 45 4.006 4.884 -5.915 1.00 25.00 C ATOM 690 OE1 GLU A 45 3.298 4.167 -5.289 1.00 25.00 O ATOM 691 OE2 GLU A 45 4.142 4.792 -7.199 1.00 25.00 O ATOM 0 H GLU A 45 6.726 5.348 -3.152 1.00 25.00 H new ATOM 0 HA GLU A 45 5.693 8.022 -3.618 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.414 5.255 -3.318 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.537 6.701 -3.779 1.00 25.00 H new ATOM 0 HG2 GLU A 45 4.737 6.877 -5.868 1.00 25.00 H new ATOM 0 HG3 GLU A 45 5.906 5.666 -5.378 1.00 25.00 H new ATOM 698 N CYS A 46 5.345 6.509 -0.748 1.00 25.00 N ATOM 699 CA CYS A 46 4.853 6.663 0.628 1.00 25.00 C ATOM 700 C CYS A 46 5.913 7.050 1.661 1.00 25.00 C ATOM 701 O CYS A 46 5.554 7.446 2.761 1.00 25.00 O ATOM 702 CB CYS A 46 4.196 5.362 1.103 1.00 25.00 C ATOM 703 SG CYS A 46 2.666 4.903 0.226 1.00 25.00 S ATOM 0 H CYS A 46 5.931 5.686 -0.892 1.00 25.00 H new ATOM 0 HA CYS A 46 4.146 7.490 0.571 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.915 4.550 0.996 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.974 5.453 2.166 1.00 25.00 H new ATOM 708 N CYS A 47 7.194 6.917 1.339 1.00 25.00 N ATOM 709 CA CYS A 47 8.265 7.254 2.290 1.00 25.00 C ATOM 710 C CYS A 47 9.080 8.456 1.818 1.00 25.00 C ATOM 711 O CYS A 47 9.276 9.410 2.561 1.00 25.00 O ATOM 712 CB CYS A 47 9.185 6.045 2.497 1.00 25.00 C ATOM 713 SG CYS A 47 10.382 6.235 3.853 1.00 25.00 S ATOM 0 H CYS A 47 7.523 6.581 0.434 1.00 25.00 H new ATOM 0 HA CYS A 47 7.796 7.520 3.237 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.571 5.166 2.691 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.729 5.856 1.572 1.00 25.00 H new ATOM 718 N PHE A 48 9.541 8.421 0.571 1.00 25.00 N ATOM 719 CA PHE A 48 10.316 9.537 0.009 1.00 25.00 C ATOM 720 C PHE A 48 9.409 10.760 -0.176 1.00 25.00 C ATOM 721 O PHE A 48 9.843 11.901 -0.048 1.00 25.00 O ATOM 722 CB PHE A 48 10.931 9.135 -1.334 1.00 25.00 C ATOM 723 CG PHE A 48 12.141 8.248 -1.213 1.00 25.00 C ATOM 724 CD1 PHE A 48 13.431 8.792 -1.359 1.00 25.00 C ATOM 725 CD2 PHE A 48 12.008 6.869 -0.967 1.00 25.00 C ATOM 726 CE1 PHE A 48 14.578 7.967 -1.271 1.00 25.00 C ATOM 727 CE2 PHE A 48 13.144 6.034 -0.878 1.00 25.00 C ATOM 728 CZ PHE A 48 14.433 6.587 -1.025 1.00 25.00 C ATOM 0 H PHE A 48 9.396 7.641 -0.070 1.00 25.00 H new ATOM 0 HA PHE A 48 11.120 9.789 0.700 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.175 8.622 -1.929 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.208 10.037 -1.880 1.00 25.00 H new ATOM 0 HD1 PHE A 48 13.547 9.850 -1.540 1.00 25.00 H new ATOM 0 HD2 PHE A 48 11.023 6.443 -0.844 1.00 25.00 H new ATOM 0 HE1 PHE A 48 15.562 8.394 -1.392 1.00 25.00 H new ATOM 0 HE2 PHE A 48 13.026 4.976 -0.698 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.306 5.955 -0.949 1.00 25.00 H new ATOM 738 N ARG A 49 8.136 10.499 -0.427 1.00 25.00 N ATOM 739 CA ARG A 49 7.092 11.532 -0.440 1.00 25.00 C ATOM 740 C ARG A 49 5.869 10.882 0.196 1.00 25.00 C ATOM 741 O ARG A 49 5.905 9.697 0.462 1.00 25.00 O ATOM 742 CB ARG A 49 6.800 12.009 -1.869 1.00 25.00 C ATOM 743 CG ARG A 49 6.364 10.902 -2.823 1.00 25.00 C ATOM 744 CD ARG A 49 5.084 11.263 -3.546 1.00 25.00 C ATOM 745 NE ARG A 49 5.289 12.347 -4.523 1.00 25.00 N ATOM 746 CZ ARG A 49 4.317 13.016 -5.133 1.00 25.00 C ATOM 747 NH1 ARG A 49 3.050 12.775 -4.897 1.00 25.00 N ATOM 748 NH2 ARG A 49 4.627 13.948 -5.991 1.00 25.00 N ATOM 0 H ARG A 49 7.788 9.562 -0.630 1.00 25.00 H new ATOM 0 HA ARG A 49 7.399 12.422 0.109 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.020 12.770 -1.833 1.00 25.00 H new ATOM 0 HB3 ARG A 49 7.694 12.487 -2.270 1.00 25.00 H new ATOM 0 HG2 ARG A 49 7.154 10.716 -3.551 1.00 25.00 H new ATOM 0 HG3 ARG A 49 6.219 9.976 -2.266 1.00 25.00 H new ATOM 0 HD2 ARG A 49 4.696 10.382 -4.058 1.00 25.00 H new ATOM 0 HD3 ARG A 49 4.331 11.567 -2.819 1.00 25.00 H new ATOM 0 HE ARG A 49 6.250 12.603 -4.748 1.00 25.00 H new ATOM 0 HH11 ARG A 49 2.784 12.054 -4.226 1.00 25.00 H new ATOM 0 HH12 ARG A 49 2.330 13.309 -5.384 1.00 25.00 H new ATOM 0 HH21 ARG A 49 5.606 14.156 -6.187 1.00 25.00 H new ATOM 0 HH22 ARG A 49 3.890 14.469 -6.466 1.00 25.00 H new ATOM 762 N SER A 50 4.806 11.638 0.434 1.00 25.00 N ATOM 763 CA SER A 50 3.574 11.077 1.010 1.00 25.00 C ATOM 764 C SER A 50 2.672 10.517 -0.096 1.00 25.00 C ATOM 765 O SER A 50 2.643 11.054 -1.208 1.00 25.00 O ATOM 766 CB SER A 50 2.818 12.162 1.783 1.00 25.00 C ATOM 767 OG SER A 50 1.693 11.631 2.463 1.00 25.00 O ATOM 0 H SER A 50 4.764 12.639 0.241 1.00 25.00 H new ATOM 0 HA SER A 50 3.847 10.269 1.689 1.00 25.00 H new ATOM 0 HB2 SER A 50 3.489 12.632 2.501 1.00 25.00 H new ATOM 0 HB3 SER A 50 2.493 12.941 1.093 1.00 25.00 H new ATOM 0 HG SER A 50 1.987 10.934 3.087 1.00 25.00 H new ATOM 773 N CYS A 51 1.915 9.473 0.222 1.00 25.00 N ATOM 774 CA CYS A 51 0.996 8.844 -0.733 1.00 25.00 C ATOM 775 C CYS A 51 -0.456 9.020 -0.289 1.00 25.00 C ATOM 776 O CYS A 51 -0.730 9.672 0.712 1.00 25.00 O ATOM 777 CB CYS A 51 1.334 7.357 -0.893 1.00 25.00 C ATOM 778 SG CYS A 51 1.365 6.406 0.653 1.00 25.00 S ATOM 0 H CYS A 51 1.917 9.037 1.144 1.00 25.00 H new ATOM 0 HA CYS A 51 1.115 9.335 -1.699 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.605 6.905 -1.566 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.308 7.271 -1.374 1.00 25.00 H new ATOM 783 N ASP A 52 -1.380 8.462 -1.063 1.00 25.00 N ATOM 784 CA ASP A 52 -2.814 8.586 -0.795 1.00 25.00 C ATOM 785 C ASP A 52 -3.479 7.223 -0.943 1.00 25.00 C ATOM 786 O ASP A 52 -2.911 6.324 -1.559 1.00 25.00 O ATOM 787 CB ASP A 52 -3.438 9.579 -1.777 1.00 25.00 C ATOM 788 CG ASP A 52 -2.919 10.972 -1.588 1.00 25.00 C ATOM 789 OD1 ASP A 52 -2.247 11.547 -2.396 1.00 25.00 O ATOM 790 OD2 ASP A 52 -3.254 11.495 -0.464 1.00 25.00 O ATOM 0 H ASP A 52 -1.160 7.911 -1.893 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.963 8.950 0.222 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -3.234 9.254 -2.797 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -4.521 9.578 -1.652 1.00 25.00 H new ATOM 795 N LEU A 53 -4.685 7.090 -0.404 1.00 25.00 N ATOM 796 CA LEU A 53 -5.429 5.822 -0.386 1.00 25.00 C ATOM 797 C LEU A 53 -5.543 5.153 -1.754 1.00 25.00 C ATOM 798 O LEU A 53 -5.198 3.990 -1.911 1.00 25.00 O ATOM 799 CB LEU A 53 -6.845 6.119 0.162 1.00 25.00 C ATOM 800 CG LEU A 53 -7.852 5.000 0.512 1.00 25.00 C ATOM 801 CD1 LEU A 53 -8.316 4.153 -0.672 1.00 25.00 C ATOM 802 CD2 LEU A 53 -7.277 4.105 1.589 1.00 25.00 C ATOM 0 H LEU A 53 -5.184 7.862 0.038 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.879 5.122 0.243 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.711 6.712 1.067 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.334 6.761 -0.570 1.00 25.00 H new ATOM 0 HG LEU A 53 -8.744 5.517 0.867 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -9.020 3.396 -0.325 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -8.804 4.792 -1.407 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -7.455 3.665 -1.130 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -7.993 3.319 1.830 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -6.351 3.655 1.232 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -7.073 4.696 2.482 1.00 25.00 H new ATOM 814 N ALA A 54 -6.038 5.891 -2.735 1.00 25.00 N ATOM 815 CA ALA A 54 -6.310 5.331 -4.056 1.00 25.00 C ATOM 816 C ALA A 54 -5.033 4.891 -4.762 1.00 25.00 C ATOM 817 O ALA A 54 -5.023 3.915 -5.490 1.00 25.00 O ATOM 818 CB ALA A 54 -7.061 6.362 -4.885 1.00 25.00 C ATOM 0 H ALA A 54 -6.261 6.882 -2.644 1.00 25.00 H new ATOM 0 HA ALA A 54 -6.923 4.438 -3.936 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.269 5.953 -5.874 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -8.000 6.612 -4.391 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.453 7.261 -4.985 1.00 25.00 H new ATOM 824 N LEU A 55 -3.948 5.602 -4.509 1.00 25.00 N ATOM 825 CA LEU A 55 -2.656 5.236 -5.067 1.00 25.00 C ATOM 826 C LEU A 55 -2.181 3.943 -4.410 1.00 25.00 C ATOM 827 O LEU A 55 -1.765 3.009 -5.081 1.00 25.00 O ATOM 828 CB LEU A 55 -1.663 6.374 -4.813 1.00 25.00 C ATOM 829 CG LEU A 55 -0.163 6.045 -4.840 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.267 5.336 -6.116 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.601 7.346 -4.670 1.00 25.00 C ATOM 0 H LEU A 55 -3.935 6.436 -3.921 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.734 5.074 -6.142 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.848 7.150 -5.556 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.892 6.805 -3.839 1.00 25.00 H new ATOM 0 HG LEU A 55 0.056 5.352 -4.028 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.337 5.130 -6.075 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.279 4.398 -6.213 1.00 25.00 H new ATOM 0 HD13 LEU A 55 0.052 5.971 -6.975 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.672 7.144 -4.685 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.348 8.025 -5.484 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.332 7.804 -3.718 1.00 25.00 H new ATOM 843 N LEU A 56 -2.263 3.886 -3.094 1.00 25.00 N ATOM 844 CA LEU A 56 -1.787 2.724 -2.356 1.00 25.00 C ATOM 845 C LEU A 56 -2.558 1.464 -2.752 1.00 25.00 C ATOM 846 O LEU A 56 -1.998 0.373 -2.851 1.00 25.00 O ATOM 847 CB LEU A 56 -1.930 2.998 -0.855 1.00 25.00 C ATOM 848 CG LEU A 56 -1.041 2.122 0.025 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.537 2.943 1.200 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.744 0.882 0.538 1.00 25.00 C ATOM 0 H LEU A 56 -2.653 4.627 -2.512 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.739 2.551 -2.599 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.694 4.045 -0.663 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -2.970 2.847 -0.566 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.213 1.780 -0.596 1.00 25.00 H new ATOM 0 HD11 LEU A 56 0.098 2.322 1.832 1.00 25.00 H new ATOM 0 HD12 LEU A 56 0.038 3.792 0.831 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.385 3.304 1.782 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.057 0.304 1.156 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.609 1.174 1.133 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.072 0.274 -0.305 1.00 25.00 H new ATOM 862 N GLU A 57 -3.837 1.649 -3.039 1.00 25.00 N ATOM 863 CA GLU A 57 -4.734 0.570 -3.444 1.00 25.00 C ATOM 864 C GLU A 57 -4.280 -0.164 -4.710 1.00 25.00 C ATOM 865 O GLU A 57 -4.621 -1.320 -4.914 1.00 25.00 O ATOM 866 CB GLU A 57 -6.123 1.172 -3.670 1.00 25.00 C ATOM 867 CG GLU A 57 -7.247 0.164 -3.770 1.00 25.00 C ATOM 868 CD GLU A 57 -8.603 0.814 -3.784 1.00 25.00 C ATOM 869 OE1 GLU A 57 -8.771 1.999 -3.914 1.00 25.00 O ATOM 870 OE2 GLU A 57 -9.576 -0.024 -3.633 1.00 25.00 O ATOM 0 H GLU A 57 -4.290 2.562 -2.998 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.737 -0.175 -2.649 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.342 1.859 -2.853 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.102 1.763 -4.586 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.121 -0.427 -4.677 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.187 -0.527 -2.929 1.00 25.00 H new ATOM 878 N THR A 58 -3.504 0.496 -5.552 1.00 25.00 N ATOM 879 CA THR A 58 -3.059 -0.104 -6.812 1.00 25.00 C ATOM 880 C THR A 58 -2.064 -1.254 -6.619 1.00 25.00 C ATOM 881 O THR A 58 -1.877 -2.067 -7.514 1.00 25.00 O ATOM 882 CB THR A 58 -2.456 0.957 -7.750 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.240 1.469 -7.197 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.434 2.122 -7.929 1.00 25.00 C ATOM 0 H THR A 58 -3.166 1.445 -5.393 1.00 25.00 H new ATOM 0 HA THR A 58 -3.953 -0.527 -7.269 1.00 25.00 H new ATOM 0 HB THR A 58 -2.258 0.487 -8.713 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.419 1.856 -6.315 1.00 25.00 H new ATOM 0 HG21 THR A 58 -2.996 2.866 -8.595 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.365 1.753 -8.360 1.00 25.00 H new ATOM 0 HG23 THR A 58 -3.638 2.578 -6.960 1.00 25.00 H new ATOM 892 N TYR A 59 -1.435 -1.322 -5.451 1.00 25.00 N ATOM 893 CA TYR A 59 -0.467 -2.387 -5.145 1.00 25.00 C ATOM 894 C TYR A 59 -1.149 -3.611 -4.515 1.00 25.00 C ATOM 895 O TYR A 59 -0.487 -4.584 -4.128 1.00 25.00 O ATOM 896 CB TYR A 59 0.627 -1.841 -4.224 1.00 25.00 C ATOM 897 CG TYR A 59 1.564 -0.890 -4.942 1.00 25.00 C ATOM 898 CD1 TYR A 59 2.813 -1.338 -5.423 1.00 25.00 C ATOM 899 CD2 TYR A 59 1.203 0.455 -5.167 1.00 25.00 C ATOM 900 CE1 TYR A 59 3.690 -0.452 -6.115 1.00 25.00 C ATOM 901 CE2 TYR A 59 2.069 1.335 -5.859 1.00 25.00 C ATOM 902 CZ TYR A 59 3.306 0.877 -6.322 1.00 25.00 C ATOM 903 OH TYR A 59 4.147 1.740 -6.976 1.00 25.00 O ATOM 0 H TYR A 59 -1.574 -0.653 -4.694 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.016 -2.717 -6.081 1.00 25.00 H new ATOM 0 HB2 TYR A 59 0.166 -1.326 -3.382 1.00 25.00 H new ATOM 0 HB3 TYR A 59 1.201 -2.672 -3.814 1.00 25.00 H new ATOM 0 HD1 TYR A 59 3.108 -2.365 -5.265 1.00 25.00 H new ATOM 0 HD2 TYR A 59 0.252 0.818 -4.806 1.00 25.00 H new ATOM 0 HE1 TYR A 59 4.644 -0.805 -6.477 1.00 25.00 H new ATOM 0 HE2 TYR A 59 1.774 2.360 -6.029 1.00 25.00 H new ATOM 0 HH TYR A 59 3.667 2.568 -7.187 1.00 25.00 H new ATOM 913 N CYS A 60 -2.473 -3.571 -4.451 1.00 25.00 N ATOM 914 CA CYS A 60 -3.266 -4.711 -3.998 1.00 25.00 C ATOM 915 C CYS A 60 -3.068 -5.841 -5.008 1.00 25.00 C ATOM 916 O CYS A 60 -2.804 -5.583 -6.184 1.00 25.00 O ATOM 917 CB CYS A 60 -4.743 -4.304 -3.936 1.00 25.00 C ATOM 918 SG CYS A 60 -5.903 -5.466 -3.141 1.00 25.00 S ATOM 0 H CYS A 60 -3.027 -2.754 -4.709 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.956 -5.038 -3.006 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -4.808 -3.351 -3.410 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -5.087 -4.130 -4.955 1.00 25.00 H new ATOM 923 N ALA A 61 -3.170 -7.084 -4.565 1.00 25.00 N ATOM 924 CA ALA A 61 -2.969 -8.211 -5.463 1.00 25.00 C ATOM 925 C ALA A 61 -3.999 -8.200 -6.590 1.00 25.00 C ATOM 926 O ALA A 61 -5.182 -7.931 -6.374 1.00 25.00 O ATOM 927 CB ALA A 61 -3.063 -9.507 -4.694 1.00 25.00 C ATOM 0 H ALA A 61 -3.388 -7.337 -3.601 1.00 25.00 H new ATOM 0 HA ALA A 61 -1.976 -8.124 -5.904 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.911 -10.345 -5.374 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -2.298 -9.526 -3.918 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -4.048 -9.587 -4.234 1.00 25.00 H new ATOM 933 N THR A 62 -3.549 -8.546 -7.783 1.00 25.00 N ATOM 934 CA THR A 62 -4.432 -8.658 -8.921 1.00 25.00 C ATOM 935 C THR A 62 -5.335 -9.864 -8.681 1.00 25.00 C ATOM 936 O THR A 62 -4.865 -10.919 -8.241 1.00 25.00 O ATOM 937 CB THR A 62 -3.632 -8.880 -10.216 1.00 25.00 C ATOM 938 OG1 THR A 62 -2.708 -9.953 -10.014 1.00 25.00 O ATOM 939 CG2 THR A 62 -2.835 -7.637 -10.584 1.00 25.00 C ATOM 0 H THR A 62 -2.571 -8.754 -7.985 1.00 25.00 H new ATOM 0 HA THR A 62 -5.009 -7.740 -9.031 1.00 25.00 H new ATOM 0 HB THR A 62 -4.335 -9.108 -11.018 1.00 25.00 H new ATOM 0 HG1 THR A 62 -3.025 -10.525 -9.284 1.00 25.00 H new ATOM 0 HG21 THR A 62 -2.278 -7.820 -11.503 1.00 25.00 H new ATOM 0 HG22 THR A 62 -3.516 -6.799 -10.733 1.00 25.00 H new ATOM 0 HG23 THR A 62 -2.139 -7.400 -9.780 1.00 25.00 H new ATOM 947 N PRO A 63 -6.642 -9.727 -8.947 1.00 25.00 N ATOM 948 CA PRO A 63 -7.531 -10.860 -8.680 1.00 25.00 C ATOM 949 C PRO A 63 -7.296 -12.040 -9.604 1.00 25.00 C ATOM 950 O PRO A 63 -6.872 -11.888 -10.750 1.00 25.00 O ATOM 951 CB PRO A 63 -8.923 -10.269 -8.894 1.00 25.00 C ATOM 952 CG PRO A 63 -8.707 -9.148 -9.860 1.00 25.00 C ATOM 953 CD PRO A 63 -7.380 -8.561 -9.460 1.00 25.00 C ATOM 0 HA PRO A 63 -7.371 -11.270 -7.683 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -9.613 -11.012 -9.295 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -9.350 -9.910 -7.958 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -8.689 -9.508 -10.889 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -9.505 -8.408 -9.795 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -6.870 -8.102 -10.307 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -7.493 -7.789 -8.699 1.00 25.00 H new ATOM 961 N ALA A 64 -7.617 -13.222 -9.099 1.00 25.00 N ATOM 962 CA ALA A 64 -7.445 -14.478 -9.835 1.00 25.00 C ATOM 963 C ALA A 64 -8.584 -14.712 -10.842 1.00 25.00 C ATOM 964 O ALA A 64 -9.196 -15.776 -10.863 1.00 25.00 O ATOM 965 CB ALA A 64 -7.369 -15.638 -8.839 1.00 25.00 C ATOM 0 H ALA A 64 -8.006 -13.344 -8.164 1.00 25.00 H new ATOM 0 HA ALA A 64 -6.519 -14.417 -10.406 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -7.241 -16.575 -9.381 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -6.522 -15.488 -8.169 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -8.290 -15.678 -8.257 1.00 25.00 H new ATOM 971 N LYS A 65 -8.881 -13.681 -11.628 1.00 25.00 N ATOM 972 CA LYS A 65 -9.970 -13.695 -12.622 1.00 25.00 C ATOM 973 C LYS A 65 -11.309 -14.095 -11.982 1.00 25.00 C ATOM 974 O LYS A 65 -12.139 -14.763 -12.591 1.00 25.00 O ATOM 975 CB LYS A 65 -9.611 -14.626 -13.793 1.00 25.00 C ATOM 976 CG LYS A 65 -10.297 -14.255 -15.108 1.00 25.00 C ATOM 977 CD LYS A 65 -10.040 -15.305 -16.174 1.00 25.00 C ATOM 978 CE LYS A 65 -10.736 -14.930 -17.477 1.00 25.00 C ATOM 979 NZ LYS A 65 -10.537 -15.982 -18.531 1.00 25.00 N ATOM 0 H LYS A 65 -8.371 -12.798 -11.599 1.00 25.00 H new ATOM 0 HA LYS A 65 -10.089 -12.684 -13.011 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -8.531 -14.610 -13.940 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -9.881 -15.648 -13.529 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -11.370 -14.152 -14.946 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -9.932 -13.287 -15.451 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -8.968 -15.404 -16.344 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -10.399 -16.275 -15.830 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -11.802 -14.793 -17.295 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -10.349 -13.976 -17.836 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -11.024 -15.695 -19.404 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -9.521 -16.094 -18.722 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -10.929 -16.886 -18.198 1.00 25.00 H new ATOM 993 N SER A 66 -11.503 -13.672 -10.744 1.00 25.00 N ATOM 994 CA SER A 66 -12.711 -13.974 -9.994 1.00 25.00 C ATOM 995 C SER A 66 -12.968 -12.793 -9.080 1.00 25.00 C ATOM 996 O SER A 66 -12.032 -12.135 -8.626 1.00 25.00 O ATOM 997 CB SER A 66 -12.530 -15.253 -9.175 1.00 25.00 C ATOM 998 OG SER A 66 -13.708 -15.560 -8.450 1.00 25.00 O ATOM 0 H SER A 66 -10.826 -13.108 -10.230 1.00 25.00 H new ATOM 0 HA SER A 66 -13.553 -14.137 -10.667 1.00 25.00 H new ATOM 0 HB2 SER A 66 -12.280 -16.082 -9.838 1.00 25.00 H new ATOM 0 HB3 SER A 66 -11.695 -15.133 -8.485 1.00 25.00 H new ATOM 0 HG SER A 66 -13.570 -16.382 -7.935 1.00 25.00 H new ATOM 1004 N GLU A 67 -14.246 -12.489 -8.854 1.00 25.00 N ATOM 1005 CA GLU A 67 -14.659 -11.333 -8.053 1.00 25.00 C ATOM 1006 C GLU A 67 -14.791 -11.653 -6.561 1.00 25.00 C ATOM 1007 O GLU A 67 -15.312 -12.809 -6.297 1.00 25.00 O ATOM 1008 CB GLU A 67 -15.965 -10.726 -8.620 1.00 25.00 C ATOM 1009 CG GLU A 67 -16.251 -9.333 -8.019 1.00 25.00 C ATOM 1010 CD GLU A 67 -15.196 -8.343 -8.448 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -14.983 -8.056 -9.602 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -14.511 -7.858 -7.457 1.00 25.00 O ATOM 0 H GLU A 67 -15.025 -13.036 -9.220 1.00 25.00 H new ATOM 0 HA GLU A 67 -13.864 -10.591 -8.128 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -15.889 -10.647 -9.704 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -16.800 -11.393 -8.407 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -17.234 -8.987 -8.340 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -16.275 -9.398 -6.931 1.00 25.00 H new TER 1019 GLU A 67