USER MOD reduce.3.24.130724 H: found=0, std=0, add=499, rem=0, adj=14 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 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.8 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 27 TYR OH : rot -102:sc= 0.447 USER MOD Single : A 29 SER OG : rot 36:sc= 0.175 USER MOD Single : A 33 SER OG : rot 70:sc= 0.093 USER MOD Single : A 36 SER OG : rot 180:sc= 0.111 USER MOD Single : A 39 SER OG : rot -53:sc= 0.00985 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -50:sc= 1.32 USER MOD Single : A 59 TYR OH : rot 165:sc= 0 USER MOD Single : A 62 THR OG1 : rot -57:sc= 1.68 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot -94:sc= 0.726 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.772 16.252 14.369 1.00 25.00 N ATOM 2 CA ALA A 1 -3.437 15.705 14.053 1.00 25.00 C ATOM 3 C ALA A 1 -2.432 16.733 13.525 1.00 25.00 C ATOM 4 O ALA A 1 -2.449 17.170 12.399 1.00 25.00 O ATOM 5 CB ALA A 1 -3.617 14.562 13.045 1.00 25.00 C ATOM 0 H1 ALA A 1 -5.386 15.489 14.719 1.00 25.00 H new ATOM 0 H2 ALA A 1 -4.682 16.987 15.100 1.00 25.00 H new ATOM 0 H3 ALA A 1 -5.189 16.666 13.511 1.00 25.00 H new ATOM 0 HA ALA A 1 -3.003 15.352 14.989 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -2.643 14.141 12.795 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -4.246 13.787 13.482 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -4.089 14.945 12.141 1.00 25.00 H new ATOM 10 N TYR A 2 -1.521 17.140 14.417 1.00 25.00 N ATOM 11 CA TYR A 2 -0.493 18.140 14.101 1.00 25.00 C ATOM 12 C TYR A 2 0.542 17.603 13.111 1.00 25.00 C ATOM 13 O TYR A 2 1.233 18.345 12.424 1.00 25.00 O ATOM 14 CB TYR A 2 0.199 18.572 15.396 1.00 25.00 C ATOM 15 CG TYR A 2 1.033 19.825 15.248 1.00 25.00 C ATOM 16 CD1 TYR A 2 0.447 21.101 15.385 1.00 25.00 C ATOM 17 CD2 TYR A 2 2.413 19.748 14.968 1.00 25.00 C ATOM 18 CE1 TYR A 2 1.226 22.281 15.237 1.00 25.00 C ATOM 19 CE2 TYR A 2 3.193 20.926 14.818 1.00 25.00 C ATOM 20 CZ TYR A 2 2.588 22.180 14.954 1.00 25.00 C ATOM 21 OH TYR A 2 3.330 23.322 14.803 1.00 25.00 O ATOM 0 H TYR A 2 -1.475 16.788 15.373 1.00 25.00 H new ATOM 0 HA TYR A 2 -0.981 18.993 13.630 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -0.556 18.737 16.164 1.00 25.00 H new ATOM 0 HB3 TYR A 2 0.837 17.760 15.746 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -0.607 21.182 15.605 1.00 25.00 H new ATOM 0 HD2 TYR A 2 2.883 18.781 14.866 1.00 25.00 H new ATOM 0 HE1 TYR A 2 0.765 23.252 15.343 1.00 25.00 H new ATOM 0 HE2 TYR A 2 4.248 20.854 14.600 1.00 25.00 H new ATOM 0 HH TYR A 2 4.261 23.084 14.610 1.00 25.00 H new ATOM 31 N ARG A 3 0.628 16.287 13.051 1.00 25.00 N ATOM 32 CA ARG A 3 1.552 15.594 12.154 1.00 25.00 C ATOM 33 C ARG A 3 0.752 14.976 10.999 1.00 25.00 C ATOM 34 O ARG A 3 -0.354 14.479 11.214 1.00 25.00 O ATOM 35 CB ARG A 3 2.341 14.528 12.930 1.00 25.00 C ATOM 36 CG ARG A 3 1.478 13.505 13.679 1.00 25.00 C ATOM 37 CD ARG A 3 2.339 12.634 14.589 1.00 25.00 C ATOM 38 NE ARG A 3 1.511 11.842 15.518 1.00 25.00 N ATOM 39 CZ ARG A 3 1.978 11.072 16.495 1.00 25.00 C ATOM 40 NH1 ARG A 3 3.262 10.926 16.720 1.00 25.00 N ATOM 41 NH2 ARG A 3 1.135 10.438 17.264 1.00 25.00 N ATOM 0 H ARG A 3 0.060 15.661 13.622 1.00 25.00 H new ATOM 0 HA ARG A 3 2.275 16.297 11.741 1.00 25.00 H new ATOM 0 HB2 ARG A 3 2.987 13.995 12.232 1.00 25.00 H new ATOM 0 HB3 ARG A 3 2.991 15.028 13.648 1.00 25.00 H new ATOM 0 HG2 ARG A 3 0.723 14.023 14.271 1.00 25.00 H new ATOM 0 HG3 ARG A 3 0.946 12.877 12.964 1.00 25.00 H new ATOM 0 HD2 ARG A 3 2.950 11.965 13.983 1.00 25.00 H new ATOM 0 HD3 ARG A 3 3.024 13.264 15.157 1.00 25.00 H new ATOM 0 HE ARG A 3 0.499 11.889 15.401 1.00 25.00 H new ATOM 0 HH11 ARG A 3 3.941 11.413 16.135 1.00 25.00 H new ATOM 0 HH12 ARG A 3 3.582 10.326 17.480 1.00 25.00 H new ATOM 0 HH21 ARG A 3 0.131 10.537 17.111 1.00 25.00 H new ATOM 0 HH22 ARG A 3 1.480 9.844 18.018 1.00 25.00 H new ATOM 55 N PRO A 4 1.288 15.027 9.764 1.00 25.00 N ATOM 56 CA PRO A 4 0.527 14.504 8.622 1.00 25.00 C ATOM 57 C PRO A 4 0.512 12.981 8.557 1.00 25.00 C ATOM 58 O PRO A 4 1.343 12.315 9.169 1.00 25.00 O ATOM 59 CB PRO A 4 1.282 15.088 7.424 1.00 25.00 C ATOM 60 CG PRO A 4 2.685 15.144 7.887 1.00 25.00 C ATOM 61 CD PRO A 4 2.586 15.578 9.329 1.00 25.00 C ATOM 0 HA PRO A 4 -0.526 14.779 8.672 1.00 25.00 H new ATOM 0 HB2 PRO A 4 1.177 14.460 6.540 1.00 25.00 H new ATOM 0 HB3 PRO A 4 0.908 16.077 7.159 1.00 25.00 H new ATOM 0 HG2 PRO A 4 3.173 14.173 7.797 1.00 25.00 H new ATOM 0 HG3 PRO A 4 3.270 15.851 7.298 1.00 25.00 H new ATOM 0 HD2 PRO A 4 3.410 15.184 9.925 1.00 25.00 H new ATOM 0 HD3 PRO A 4 2.614 16.663 9.425 1.00 25.00 H new ATOM 69 N SER A 5 -0.417 12.437 7.780 1.00 25.00 N ATOM 70 CA SER A 5 -0.553 10.984 7.621 1.00 25.00 C ATOM 71 C SER A 5 -0.473 10.564 6.159 1.00 25.00 C ATOM 72 O SER A 5 -1.118 9.622 5.724 1.00 25.00 O ATOM 73 CB SER A 5 -1.879 10.530 8.227 1.00 25.00 C ATOM 74 OG SER A 5 -2.025 11.065 9.534 1.00 25.00 O ATOM 0 H SER A 5 -1.094 12.980 7.244 1.00 25.00 H new ATOM 0 HA SER A 5 0.276 10.506 8.142 1.00 25.00 H new ATOM 0 HB2 SER A 5 -2.707 10.856 7.597 1.00 25.00 H new ATOM 0 HB3 SER A 5 -1.917 9.441 8.265 1.00 25.00 H new ATOM 0 HG SER A 5 -2.879 10.770 9.915 1.00 25.00 H new ATOM 80 N GLU A 6 0.316 11.306 5.402 1.00 25.00 N ATOM 81 CA GLU A 6 0.467 11.063 3.960 1.00 25.00 C ATOM 82 C GLU A 6 1.630 10.123 3.693 1.00 25.00 C ATOM 83 O GLU A 6 1.790 9.584 2.603 1.00 25.00 O ATOM 84 CB GLU A 6 0.744 12.371 3.229 1.00 25.00 C ATOM 85 CG GLU A 6 -0.227 13.473 3.561 1.00 25.00 C ATOM 86 CD GLU A 6 -1.649 13.113 3.230 1.00 25.00 C ATOM 87 OE1 GLU A 6 -2.535 13.149 4.027 1.00 25.00 O ATOM 88 OE2 GLU A 6 -1.829 12.773 1.986 1.00 25.00 O ATOM 0 H GLU A 6 0.868 12.088 5.755 1.00 25.00 H new ATOM 0 HA GLU A 6 -0.462 10.618 3.602 1.00 25.00 H new ATOM 0 HB2 GLU A 6 1.753 12.704 3.471 1.00 25.00 H new ATOM 0 HB3 GLU A 6 0.718 12.188 2.155 1.00 25.00 H new ATOM 0 HG2 GLU A 6 -0.154 13.708 4.623 1.00 25.00 H new ATOM 0 HG3 GLU A 6 0.052 14.374 3.015 1.00 25.00 H new ATOM 96 N THR A 7 2.466 9.981 4.702 1.00 25.00 N ATOM 97 CA THR A 7 3.649 9.130 4.635 1.00 25.00 C ATOM 98 C THR A 7 3.551 8.093 5.721 1.00 25.00 C ATOM 99 O THR A 7 2.916 8.320 6.748 1.00 25.00 O ATOM 100 CB THR A 7 4.936 9.953 4.852 1.00 25.00 C ATOM 101 OG1 THR A 7 4.780 10.765 6.019 1.00 25.00 O ATOM 102 CG2 THR A 7 5.206 10.870 3.675 1.00 25.00 C ATOM 0 H THR A 7 2.348 10.453 5.598 1.00 25.00 H new ATOM 0 HA THR A 7 3.695 8.666 3.650 1.00 25.00 H new ATOM 0 HB THR A 7 5.768 9.258 4.962 1.00 25.00 H new ATOM 0 HG1 THR A 7 5.595 11.290 6.164 1.00 25.00 H new ATOM 0 HG21 THR A 7 6.119 11.437 3.857 1.00 25.00 H new ATOM 0 HG22 THR A 7 5.323 10.275 2.769 1.00 25.00 H new ATOM 0 HG23 THR A 7 4.370 11.559 3.551 1.00 25.00 H new ATOM 110 N LEU A 8 4.174 6.953 5.476 1.00 25.00 N ATOM 111 CA LEU A 8 4.159 5.836 6.412 1.00 25.00 C ATOM 112 C LEU A 8 5.602 5.413 6.681 1.00 25.00 C ATOM 113 O LEU A 8 6.277 5.987 7.523 1.00 25.00 O ATOM 114 CB LEU A 8 3.373 4.654 5.815 1.00 25.00 C ATOM 115 CG LEU A 8 1.838 4.602 5.798 1.00 25.00 C ATOM 116 CD1 LEU A 8 1.246 5.068 7.109 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.247 5.369 4.639 1.00 25.00 C ATOM 0 H LEU A 8 4.705 6.773 4.624 1.00 25.00 H new ATOM 0 HA LEU A 8 3.675 6.138 7.341 1.00 25.00 H new ATOM 0 HB2 LEU A 8 3.699 4.555 4.780 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.708 3.760 6.341 1.00 25.00 H new ATOM 0 HG LEU A 8 1.571 3.554 5.662 1.00 25.00 H new ATOM 0 HD11 LEU A 8 0.159 5.016 7.056 1.00 25.00 H new ATOM 0 HD12 LEU A 8 1.601 4.428 7.917 1.00 25.00 H new ATOM 0 HD13 LEU A 8 1.551 6.097 7.301 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.160 5.300 4.674 1.00 25.00 H new ATOM 0 HD22 LEU A 8 1.547 6.415 4.704 1.00 25.00 H new ATOM 0 HD23 LEU A 8 1.607 4.946 3.701 1.00 25.00 H new ATOM 129 N CYS A 9 6.047 4.423 5.914 1.00 25.00 N ATOM 130 CA CYS A 9 7.397 3.862 5.972 1.00 25.00 C ATOM 131 C CYS A 9 7.517 3.110 7.288 1.00 25.00 C ATOM 132 O CYS A 9 6.511 2.796 7.887 1.00 25.00 O ATOM 133 CB CYS A 9 8.467 4.952 5.820 1.00 25.00 C ATOM 134 SG CYS A 9 9.955 4.407 4.923 1.00 25.00 S ATOM 0 H CYS A 9 5.461 3.973 5.211 1.00 25.00 H new ATOM 0 HA CYS A 9 7.565 3.177 5.141 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.032 5.804 5.298 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.759 5.301 6.810 1.00 25.00 H new ATOM 139 N GLY A 10 8.732 2.766 7.684 1.00 25.00 N ATOM 140 CA GLY A 10 8.988 2.129 8.980 1.00 25.00 C ATOM 141 C GLY A 10 8.158 0.914 9.388 1.00 25.00 C ATOM 142 O GLY A 10 8.003 0.650 10.566 1.00 25.00 O ATOM 0 H GLY A 10 9.571 2.917 7.123 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.036 1.832 8.998 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.859 2.889 9.751 1.00 25.00 H new ATOM 146 N GLY A 11 7.597 0.188 8.430 1.00 25.00 N ATOM 147 CA GLY A 11 6.721 -0.936 8.748 1.00 25.00 C ATOM 148 C GLY A 11 5.258 -0.528 8.831 1.00 25.00 C ATOM 149 O GLY A 11 4.388 -1.320 8.518 1.00 25.00 O ATOM 0 H GLY A 11 7.730 0.354 7.432 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.837 -1.709 7.988 1.00 25.00 H new ATOM 0 HA3 GLY A 11 7.027 -1.374 9.698 1.00 25.00 H new ATOM 153 N GLU A 12 4.989 0.735 9.134 1.00 25.00 N ATOM 154 CA GLU A 12 3.619 1.275 9.142 1.00 25.00 C ATOM 155 C GLU A 12 2.991 1.134 7.763 1.00 25.00 C ATOM 156 O GLU A 12 1.786 0.966 7.608 1.00 25.00 O ATOM 157 CB GLU A 12 3.649 2.761 9.507 1.00 25.00 C ATOM 158 CG GLU A 12 3.775 3.034 11.000 1.00 25.00 C ATOM 159 CD GLU A 12 5.158 2.751 11.521 1.00 25.00 C ATOM 160 OE1 GLU A 12 6.151 3.221 11.046 1.00 25.00 O ATOM 161 OE2 GLU A 12 5.176 1.928 12.522 1.00 25.00 O ATOM 0 H GLU A 12 5.705 1.418 9.381 1.00 25.00 H new ATOM 0 HA GLU A 12 3.034 0.718 9.874 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.484 3.234 8.991 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.738 3.233 9.138 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.521 4.075 11.199 1.00 25.00 H new ATOM 0 HG3 GLU A 12 3.054 2.421 11.541 1.00 25.00 H new ATOM 168 N LEU A 13 3.840 1.179 6.753 1.00 25.00 N ATOM 169 CA LEU A 13 3.418 0.988 5.378 1.00 25.00 C ATOM 170 C LEU A 13 2.808 -0.393 5.152 1.00 25.00 C ATOM 171 O LEU A 13 1.839 -0.534 4.417 1.00 25.00 O ATOM 172 CB LEU A 13 4.633 1.173 4.471 1.00 25.00 C ATOM 173 CG LEU A 13 4.367 1.116 2.967 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.261 2.085 2.565 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.669 1.448 2.248 1.00 25.00 C ATOM 0 H LEU A 13 4.840 1.349 6.862 1.00 25.00 H new ATOM 0 HA LEU A 13 2.646 1.721 5.146 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.090 2.135 4.702 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.366 0.405 4.719 1.00 25.00 H new ATOM 0 HG LEU A 13 4.028 0.118 2.689 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.095 2.022 1.490 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.342 1.826 3.090 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.555 3.101 2.827 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.508 1.415 1.170 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.999 2.447 2.535 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.433 0.721 2.524 1.00 25.00 H new ATOM 187 N VAL A 14 3.370 -1.404 5.796 1.00 25.00 N ATOM 188 CA VAL A 14 2.871 -2.772 5.672 1.00 25.00 C ATOM 189 C VAL A 14 1.503 -2.868 6.340 1.00 25.00 C ATOM 190 O VAL A 14 0.591 -3.462 5.780 1.00 25.00 O ATOM 191 CB VAL A 14 3.861 -3.794 6.316 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.310 -5.216 6.256 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.220 -3.740 5.593 1.00 25.00 C ATOM 0 H VAL A 14 4.176 -1.306 6.414 1.00 25.00 H new ATOM 0 HA VAL A 14 2.782 -3.019 4.614 1.00 25.00 H new ATOM 0 HB VAL A 14 3.989 -3.519 7.363 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.023 -5.902 6.712 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.365 -5.263 6.796 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.148 -5.500 5.216 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.904 -4.456 6.049 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.083 -3.989 4.541 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.637 -2.736 5.677 1.00 25.00 H new ATOM 203 N ASP A 15 1.342 -2.236 7.495 1.00 25.00 N ATOM 204 CA ASP A 15 0.049 -2.236 8.195 1.00 25.00 C ATOM 205 C ASP A 15 -1.003 -1.573 7.316 1.00 25.00 C ATOM 206 O ASP A 15 -2.114 -2.070 7.172 1.00 25.00 O ATOM 207 CB ASP A 15 0.126 -1.465 9.521 1.00 25.00 C ATOM 208 CG ASP A 15 0.823 -2.244 10.622 1.00 25.00 C ATOM 209 OD1 ASP A 15 0.381 -2.134 11.783 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.842 -2.913 10.344 1.00 25.00 O ATOM 0 H ASP A 15 2.081 -1.718 7.971 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.215 -3.273 8.405 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.654 -0.526 9.358 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.883 -1.211 9.846 1.00 25.00 H new ATOM 215 N THR A 16 -0.641 -0.460 6.696 1.00 25.00 N ATOM 216 CA THR A 16 -1.569 0.252 5.824 1.00 25.00 C ATOM 217 C THR A 16 -1.937 -0.604 4.612 1.00 25.00 C ATOM 218 O THR A 16 -3.088 -0.643 4.203 1.00 25.00 O ATOM 219 CB THR A 16 -0.959 1.585 5.359 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.497 2.307 6.501 1.00 25.00 O ATOM 221 CG2 THR A 16 -1.986 2.449 4.650 1.00 25.00 C ATOM 0 H THR A 16 0.281 -0.031 6.778 1.00 25.00 H new ATOM 0 HA THR A 16 -2.475 0.459 6.393 1.00 25.00 H new ATOM 0 HB THR A 16 -0.145 1.359 4.670 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.328 1.897 6.836 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.521 3.383 4.335 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.365 1.920 3.776 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.811 2.665 5.329 1.00 25.00 H new ATOM 229 N LEU A 17 -0.974 -1.322 4.056 1.00 25.00 N ATOM 230 CA LEU A 17 -1.249 -2.200 2.919 1.00 25.00 C ATOM 231 C LEU A 17 -2.170 -3.346 3.328 1.00 25.00 C ATOM 232 O LEU A 17 -3.071 -3.707 2.581 1.00 25.00 O ATOM 233 CB LEU A 17 0.056 -2.751 2.347 1.00 25.00 C ATOM 234 CG LEU A 17 0.807 -1.775 1.428 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.271 -2.136 1.389 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.235 -1.796 0.004 1.00 25.00 C ATOM 0 H LEU A 17 -0.002 -1.318 4.366 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.752 -1.614 2.150 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.711 -3.031 3.172 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.162 -3.662 1.789 1.00 25.00 H new ATOM 0 HG LEU A 17 0.683 -0.770 1.831 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.800 -1.441 0.736 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.687 -2.077 2.395 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.385 -3.151 1.008 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.788 -1.095 -0.621 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.326 -2.800 -0.410 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.816 -1.508 0.030 1.00 25.00 H new ATOM 248 N GLN A 18 -1.985 -3.884 4.525 1.00 25.00 N ATOM 249 CA GLN A 18 -2.868 -4.936 5.021 1.00 25.00 C ATOM 250 C GLN A 18 -4.275 -4.384 5.238 1.00 25.00 C ATOM 251 O GLN A 18 -5.251 -5.042 4.921 1.00 25.00 O ATOM 252 CB GLN A 18 -2.349 -5.515 6.341 1.00 25.00 C ATOM 253 CG GLN A 18 -1.123 -6.405 6.183 1.00 25.00 C ATOM 254 CD GLN A 18 -0.636 -6.959 7.507 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.379 -7.062 8.464 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.616 -7.331 7.559 1.00 25.00 N ATOM 0 H GLN A 18 -1.240 -3.615 5.167 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.893 -5.729 4.273 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.106 -4.694 7.016 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.146 -6.090 6.813 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.361 -7.231 5.512 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.321 -5.834 5.714 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.212 -7.231 6.738 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.997 -7.721 8.421 1.00 25.00 H new ATOM 265 N PHE A 19 -4.375 -3.167 5.748 1.00 25.00 N ATOM 266 CA PHE A 19 -5.672 -2.537 5.987 1.00 25.00 C ATOM 267 C PHE A 19 -6.433 -2.249 4.687 1.00 25.00 C ATOM 268 O PHE A 19 -7.632 -2.474 4.601 1.00 25.00 O ATOM 269 CB PHE A 19 -5.462 -1.232 6.759 1.00 25.00 C ATOM 270 CG PHE A 19 -6.742 -0.538 7.131 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.453 -0.922 8.283 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.248 0.506 6.331 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.664 -0.274 8.639 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.456 1.163 6.674 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.164 0.769 7.832 1.00 25.00 C ATOM 0 H PHE A 19 -3.574 -2.591 6.006 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.277 -3.234 6.567 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.897 -1.444 7.667 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.855 -0.557 6.156 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.072 -1.720 8.904 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.709 0.809 5.446 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.201 -0.578 9.525 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.834 1.962 6.053 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.086 1.265 8.098 1.00 25.00 H new ATOM 285 N VAL A 20 -5.736 -1.726 3.688 1.00 25.00 N ATOM 286 CA VAL A 20 -6.370 -1.345 2.422 1.00 25.00 C ATOM 287 C VAL A 20 -6.680 -2.556 1.538 1.00 25.00 C ATOM 288 O VAL A 20 -7.730 -2.605 0.894 1.00 25.00 O ATOM 289 CB VAL A 20 -5.462 -0.331 1.643 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.016 -0.019 0.241 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.346 0.982 2.436 1.00 25.00 C ATOM 0 H VAL A 20 -4.731 -1.554 3.724 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.320 -0.870 2.669 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.483 -0.796 1.528 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.356 0.687 -0.262 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.074 -0.939 -0.340 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.011 0.416 0.332 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.714 1.682 1.890 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.337 1.415 2.569 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.904 0.780 3.412 1.00 25.00 H new ATOM 301 N CYS A 21 -5.769 -3.516 1.471 1.00 25.00 N ATOM 302 CA CYS A 21 -5.941 -4.648 0.563 1.00 25.00 C ATOM 303 C CYS A 21 -6.611 -5.860 1.207 1.00 25.00 C ATOM 304 O CYS A 21 -7.304 -6.622 0.534 1.00 25.00 O ATOM 305 CB CYS A 21 -4.581 -5.060 0.010 1.00 25.00 C ATOM 306 SG CYS A 21 -3.658 -3.668 -0.726 1.00 25.00 S ATOM 0 H CYS A 21 -4.913 -3.538 2.025 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.607 -4.311 -0.231 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.987 -5.499 0.812 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.721 -5.835 -0.744 1.00 25.00 H new ATOM 311 N GLY A 22 -6.395 -6.052 2.499 1.00 25.00 N ATOM 312 CA GLY A 22 -6.980 -7.185 3.196 1.00 25.00 C ATOM 313 C GLY A 22 -6.594 -8.525 2.596 1.00 25.00 C ATOM 314 O GLY A 22 -5.454 -8.750 2.184 1.00 25.00 O ATOM 0 H GLY A 22 -5.823 -5.442 3.082 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.669 -7.160 4.240 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.066 -7.089 3.184 1.00 25.00 H new ATOM 318 N ASP A 23 -7.591 -9.394 2.513 1.00 25.00 N ATOM 319 CA ASP A 23 -7.464 -10.750 1.959 1.00 25.00 C ATOM 320 C ASP A 23 -6.911 -10.795 0.531 1.00 25.00 C ATOM 321 O ASP A 23 -6.317 -11.781 0.114 1.00 25.00 O ATOM 322 CB ASP A 23 -8.859 -11.384 1.960 1.00 25.00 C ATOM 323 CG ASP A 23 -8.870 -12.784 1.379 1.00 25.00 C ATOM 324 OD1 ASP A 23 -8.373 -13.715 2.042 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.442 -12.953 0.276 1.00 25.00 O ATOM 0 H ASP A 23 -8.535 -9.179 2.834 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.750 -11.288 2.582 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -9.237 -11.417 2.982 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.540 -10.753 1.388 1.00 25.00 H new ATOM 330 N ARG A 24 -7.091 -9.714 -0.220 1.00 25.00 N ATOM 331 CA ARG A 24 -6.650 -9.678 -1.620 1.00 25.00 C ATOM 332 C ARG A 24 -5.134 -9.758 -1.742 1.00 25.00 C ATOM 333 O ARG A 24 -4.611 -10.121 -2.797 1.00 25.00 O ATOM 334 CB ARG A 24 -7.145 -8.401 -2.307 1.00 25.00 C ATOM 335 CG ARG A 24 -8.644 -8.099 -2.106 1.00 25.00 C ATOM 336 CD ARG A 24 -9.559 -9.243 -2.538 1.00 25.00 C ATOM 337 NE ARG A 24 -9.444 -9.533 -3.974 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.162 -10.437 -4.628 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.055 -11.189 -4.031 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.978 -10.582 -5.909 1.00 25.00 N ATOM 0 H ARG A 24 -7.534 -8.856 0.108 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.080 -10.551 -2.111 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.565 -7.556 -1.934 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.944 -8.479 -3.376 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.824 -7.878 -1.054 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.905 -7.203 -2.669 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.313 -10.138 -1.967 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.592 -8.989 -2.302 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.760 -8.998 -4.509 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.217 -11.090 -3.029 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.587 -11.873 -4.569 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -9.290 -10.005 -6.394 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.521 -11.272 -6.427 1.00 25.00 H new ATOM 354 N GLY A 25 -4.430 -9.412 -0.675 1.00 25.00 N ATOM 355 CA GLY A 25 -2.982 -9.436 -0.691 1.00 25.00 C ATOM 356 C GLY A 25 -2.443 -8.186 -1.346 1.00 25.00 C ATOM 357 O GLY A 25 -3.192 -7.376 -1.885 1.00 25.00 O ATOM 0 H GLY A 25 -4.840 -9.112 0.210 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.602 -9.514 0.328 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.632 -10.317 -1.230 1.00 25.00 H new ATOM 361 N PHE A 26 -1.135 -8.012 -1.294 1.00 25.00 N ATOM 362 CA PHE A 26 -0.493 -6.827 -1.846 1.00 25.00 C ATOM 363 C PHE A 26 0.944 -7.166 -2.196 1.00 25.00 C ATOM 364 O PHE A 26 1.440 -8.225 -1.816 1.00 25.00 O ATOM 365 CB PHE A 26 -0.529 -5.689 -0.820 1.00 25.00 C ATOM 366 CG PHE A 26 0.241 -5.982 0.440 1.00 25.00 C ATOM 367 CD1 PHE A 26 1.621 -5.705 0.522 1.00 25.00 C ATOM 368 CD2 PHE A 26 -0.412 -6.527 1.561 1.00 25.00 C ATOM 369 CE1 PHE A 26 2.346 -5.980 1.706 1.00 25.00 C ATOM 370 CE2 PHE A 26 0.301 -6.805 2.748 1.00 25.00 C ATOM 371 CZ PHE A 26 1.683 -6.529 2.821 1.00 25.00 C ATOM 0 H PHE A 26 -0.490 -8.680 -0.872 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.022 -6.504 -2.743 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.127 -4.786 -1.279 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.567 -5.479 -0.560 1.00 25.00 H new ATOM 0 HD1 PHE A 26 2.131 -5.278 -0.329 1.00 25.00 H new ATOM 0 HD2 PHE A 26 -1.471 -6.735 1.513 1.00 25.00 H new ATOM 0 HE1 PHE A 26 3.404 -5.770 1.754 1.00 25.00 H new ATOM 0 HE2 PHE A 26 -0.211 -7.229 3.599 1.00 25.00 H new ATOM 0 HZ PHE A 26 2.230 -6.738 3.728 1.00 25.00 H new ATOM 381 N TYR A 27 1.619 -6.268 -2.899 1.00 25.00 N ATOM 382 CA TYR A 27 3.018 -6.479 -3.257 1.00 25.00 C ATOM 383 C TYR A 27 3.815 -5.186 -3.156 1.00 25.00 C ATOM 384 O TYR A 27 3.279 -4.084 -3.265 1.00 25.00 O ATOM 385 CB TYR A 27 3.115 -7.040 -4.683 1.00 25.00 C ATOM 386 CG TYR A 27 2.376 -6.203 -5.704 1.00 25.00 C ATOM 387 CD1 TYR A 27 2.994 -5.095 -6.326 1.00 25.00 C ATOM 388 CD2 TYR A 27 1.039 -6.502 -6.043 1.00 25.00 C ATOM 389 CE1 TYR A 27 2.283 -4.295 -7.256 1.00 25.00 C ATOM 390 CE2 TYR A 27 0.328 -5.708 -6.971 1.00 25.00 C ATOM 391 CZ TYR A 27 0.957 -4.607 -7.565 1.00 25.00 C ATOM 392 OH TYR A 27 0.286 -3.808 -8.454 1.00 25.00 O ATOM 0 H TYR A 27 1.224 -5.389 -3.233 1.00 25.00 H new ATOM 0 HA TYR A 27 3.442 -7.196 -2.554 1.00 25.00 H new ATOM 0 HB2 TYR A 27 4.165 -7.108 -4.969 1.00 25.00 H new ATOM 0 HB3 TYR A 27 2.715 -8.054 -4.696 1.00 25.00 H new ATOM 0 HD1 TYR A 27 4.020 -4.855 -6.090 1.00 25.00 H new ATOM 0 HD2 TYR A 27 0.552 -7.351 -5.586 1.00 25.00 H new ATOM 0 HE1 TYR A 27 2.764 -3.449 -7.723 1.00 25.00 H new ATOM 0 HE2 TYR A 27 -0.695 -5.949 -7.221 1.00 25.00 H new ATOM 0 HH TYR A 27 -0.316 -3.209 -7.965 1.00 25.00 H new ATOM 402 N PHE A 28 5.116 -5.329 -2.967 1.00 25.00 N ATOM 403 CA PHE A 28 6.026 -4.190 -2.955 1.00 25.00 C ATOM 404 C PHE A 28 6.617 -4.081 -4.362 1.00 25.00 C ATOM 405 O PHE A 28 6.551 -5.028 -5.138 1.00 25.00 O ATOM 406 CB PHE A 28 7.133 -4.397 -1.913 1.00 25.00 C ATOM 407 CG PHE A 28 6.829 -3.781 -0.558 1.00 25.00 C ATOM 408 CD1 PHE A 28 7.768 -2.926 0.052 1.00 25.00 C ATOM 409 CD2 PHE A 28 5.619 -4.053 0.120 1.00 25.00 C ATOM 410 CE1 PHE A 28 7.509 -2.351 1.327 1.00 25.00 C ATOM 411 CE2 PHE A 28 5.363 -3.489 1.395 1.00 25.00 C ATOM 412 CZ PHE A 28 6.306 -2.637 1.992 1.00 25.00 C ATOM 0 H PHE A 28 5.571 -6.230 -2.818 1.00 25.00 H new ATOM 0 HA PHE A 28 5.501 -3.273 -2.685 1.00 25.00 H new ATOM 0 HB2 PHE A 28 7.302 -5.466 -1.785 1.00 25.00 H new ATOM 0 HB3 PHE A 28 8.061 -3.971 -2.294 1.00 25.00 H new ATOM 0 HD1 PHE A 28 8.696 -2.704 -0.455 1.00 25.00 H new ATOM 0 HD2 PHE A 28 4.882 -4.697 -0.338 1.00 25.00 H new ATOM 0 HE1 PHE A 28 8.236 -1.696 1.783 1.00 25.00 H new ATOM 0 HE2 PHE A 28 4.440 -3.715 1.909 1.00 25.00 H new ATOM 0 HZ PHE A 28 6.106 -2.203 2.960 1.00 25.00 H new ATOM 422 N SER A 29 7.179 -2.917 -4.677 1.00 25.00 N ATOM 423 CA SER A 29 7.731 -2.616 -6.015 1.00 25.00 C ATOM 424 C SER A 29 6.688 -2.805 -7.131 1.00 25.00 C ATOM 425 O SER A 29 5.852 -1.920 -7.356 1.00 25.00 O ATOM 426 CB SER A 29 9.010 -3.423 -6.291 1.00 25.00 C ATOM 427 OG SER A 29 9.642 -2.957 -7.478 1.00 25.00 O ATOM 0 H SER A 29 7.270 -2.146 -4.015 1.00 25.00 H new ATOM 0 HA SER A 29 8.003 -1.560 -6.016 1.00 25.00 H new ATOM 0 HB2 SER A 29 9.694 -3.333 -5.447 1.00 25.00 H new ATOM 0 HB3 SER A 29 8.766 -4.481 -6.392 1.00 25.00 H new ATOM 0 HG SER A 29 9.531 -1.986 -7.548 1.00 25.00 H new ATOM 433 N ARG A 30 6.751 -3.929 -7.831 1.00 25.00 N ATOM 434 CA ARG A 30 5.806 -4.302 -8.877 1.00 25.00 C ATOM 435 C ARG A 30 6.096 -5.784 -9.111 1.00 25.00 C ATOM 436 O ARG A 30 7.188 -6.244 -8.753 1.00 25.00 O ATOM 437 CB ARG A 30 6.005 -3.455 -10.154 1.00 25.00 C ATOM 438 CG ARG A 30 7.450 -3.211 -10.622 1.00 25.00 C ATOM 439 CD ARG A 30 7.984 -4.379 -11.401 1.00 25.00 C ATOM 440 NE ARG A 30 9.175 -4.052 -12.197 1.00 25.00 N ATOM 441 CZ ARG A 30 9.895 -4.944 -12.868 1.00 25.00 C ATOM 442 NH1 ARG A 30 9.622 -6.223 -12.844 1.00 25.00 N ATOM 443 NH2 ARG A 30 10.906 -4.541 -13.577 1.00 25.00 N ATOM 0 H ARG A 30 7.481 -4.626 -7.684 1.00 25.00 H new ATOM 0 HA ARG A 30 4.768 -4.124 -8.595 1.00 25.00 H new ATOM 0 HB2 ARG A 30 5.464 -3.939 -10.967 1.00 25.00 H new ATOM 0 HB3 ARG A 30 5.535 -2.485 -9.992 1.00 25.00 H new ATOM 0 HG2 ARG A 30 7.486 -2.314 -11.240 1.00 25.00 H new ATOM 0 HG3 ARG A 30 8.087 -3.028 -9.757 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.228 -5.186 -10.710 1.00 25.00 H new ATOM 0 HD3 ARG A 30 7.203 -4.752 -12.064 1.00 25.00 H new ATOM 0 HE ARG A 30 9.468 -3.076 -12.237 1.00 25.00 H new ATOM 0 HH11 ARG A 30 8.833 -6.566 -12.297 1.00 25.00 H new ATOM 0 HH12 ARG A 30 10.198 -6.878 -13.373 1.00 25.00 H new ATOM 0 HH21 ARG A 30 11.140 -3.549 -13.614 1.00 25.00 H new ATOM 0 HH22 ARG A 30 11.466 -5.217 -14.097 1.00 25.00 H new ATOM 457 N PRO A 31 5.154 -6.541 -9.697 1.00 25.00 N ATOM 458 CA PRO A 31 5.450 -7.963 -9.925 1.00 25.00 C ATOM 459 C PRO A 31 6.468 -8.194 -11.048 1.00 25.00 C ATOM 460 O PRO A 31 6.988 -7.248 -11.642 1.00 25.00 O ATOM 461 CB PRO A 31 4.076 -8.534 -10.290 1.00 25.00 C ATOM 462 CG PRO A 31 3.402 -7.415 -10.974 1.00 25.00 C ATOM 463 CD PRO A 31 3.798 -6.201 -10.172 1.00 25.00 C ATOM 0 HA PRO A 31 5.912 -8.435 -9.058 1.00 25.00 H new ATOM 0 HB2 PRO A 31 4.164 -9.405 -10.939 1.00 25.00 H new ATOM 0 HB3 PRO A 31 3.526 -8.851 -9.404 1.00 25.00 H new ATOM 0 HG2 PRO A 31 3.725 -7.330 -12.012 1.00 25.00 H new ATOM 0 HG3 PRO A 31 2.320 -7.549 -10.987 1.00 25.00 H new ATOM 0 HD2 PRO A 31 3.799 -5.298 -10.782 1.00 25.00 H new ATOM 0 HD3 PRO A 31 3.113 -6.025 -9.343 1.00 25.00 H new ATOM 471 N ALA A 32 6.765 -9.452 -11.342 1.00 25.00 N ATOM 472 CA ALA A 32 7.706 -9.774 -12.409 1.00 25.00 C ATOM 473 C ALA A 32 7.210 -9.181 -13.738 1.00 25.00 C ATOM 474 O ALA A 32 6.031 -9.249 -14.064 1.00 25.00 O ATOM 475 CB ALA A 32 7.873 -11.296 -12.525 1.00 25.00 C ATOM 0 H ALA A 32 6.372 -10.262 -10.862 1.00 25.00 H new ATOM 0 HA ALA A 32 8.677 -9.339 -12.173 1.00 25.00 H new ATOM 0 HB1 ALA A 32 8.578 -11.525 -13.325 1.00 25.00 H new ATOM 0 HB2 ALA A 32 8.251 -11.693 -11.583 1.00 25.00 H new ATOM 0 HB3 ALA A 32 6.909 -11.752 -12.750 1.00 25.00 H new ATOM 481 N SER A 33 8.116 -8.568 -14.481 1.00 25.00 N ATOM 482 CA SER A 33 7.807 -7.942 -15.748 1.00 25.00 C ATOM 483 C SER A 33 9.060 -8.075 -16.585 1.00 25.00 C ATOM 484 O SER A 33 10.154 -8.082 -16.033 1.00 25.00 O ATOM 485 CB SER A 33 7.508 -6.469 -15.534 1.00 25.00 C ATOM 486 OG SER A 33 6.418 -6.288 -14.649 1.00 25.00 O ATOM 0 H SER A 33 9.098 -8.492 -14.215 1.00 25.00 H new ATOM 0 HA SER A 33 6.941 -8.403 -16.223 1.00 25.00 H new ATOM 0 HB2 SER A 33 8.391 -5.971 -15.133 1.00 25.00 H new ATOM 0 HB3 SER A 33 7.284 -5.999 -16.491 1.00 25.00 H new ATOM 0 HG SER A 33 6.687 -6.544 -13.742 1.00 25.00 H new ATOM 492 N ARG A 34 8.904 -8.191 -17.897 1.00 25.00 N ATOM 493 CA ARG A 34 10.050 -8.370 -18.794 1.00 25.00 C ATOM 494 C ARG A 34 10.872 -7.087 -18.934 1.00 25.00 C ATOM 495 O ARG A 34 12.075 -7.130 -19.125 1.00 25.00 O ATOM 496 CB ARG A 34 9.578 -8.819 -20.189 1.00 25.00 C ATOM 497 CG ARG A 34 9.202 -10.313 -20.292 1.00 25.00 C ATOM 498 CD ARG A 34 7.769 -10.622 -19.822 1.00 25.00 C ATOM 499 NE ARG A 34 7.438 -12.048 -19.995 1.00 25.00 N ATOM 500 CZ ARG A 34 6.283 -12.619 -19.664 1.00 25.00 C ATOM 501 NH1 ARG A 34 5.291 -11.944 -19.133 1.00 25.00 N ATOM 502 NH2 ARG A 34 6.121 -13.896 -19.870 1.00 25.00 N ATOM 0 H ARG A 34 8.000 -8.165 -18.368 1.00 25.00 H new ATOM 0 HA ARG A 34 10.683 -9.139 -18.351 1.00 25.00 H new ATOM 0 HB2 ARG A 34 8.714 -8.220 -20.476 1.00 25.00 H new ATOM 0 HB3 ARG A 34 10.367 -8.606 -20.911 1.00 25.00 H new ATOM 0 HG2 ARG A 34 9.314 -10.637 -21.327 1.00 25.00 H new ATOM 0 HG3 ARG A 34 9.904 -10.898 -19.698 1.00 25.00 H new ATOM 0 HD2 ARG A 34 7.662 -10.348 -18.772 1.00 25.00 H new ATOM 0 HD3 ARG A 34 7.061 -10.013 -20.384 1.00 25.00 H new ATOM 0 HE ARG A 34 8.155 -12.648 -20.403 1.00 25.00 H new ATOM 0 HH11 ARG A 34 5.390 -10.944 -18.960 1.00 25.00 H new ATOM 0 HH12 ARG A 34 4.421 -12.420 -18.893 1.00 25.00 H new ATOM 0 HH21 ARG A 34 6.875 -14.446 -20.281 1.00 25.00 H new ATOM 0 HH22 ARG A 34 5.240 -14.345 -19.620 1.00 25.00 H new ATOM 516 N VAL A 35 10.204 -5.948 -18.862 1.00 25.00 N ATOM 517 CA VAL A 35 10.871 -4.656 -19.043 1.00 25.00 C ATOM 518 C VAL A 35 11.757 -4.266 -17.854 1.00 25.00 C ATOM 519 O VAL A 35 11.461 -4.579 -16.687 1.00 25.00 O ATOM 520 CB VAL A 35 9.838 -3.519 -19.311 1.00 25.00 C ATOM 521 CG1 VAL A 35 9.124 -3.760 -20.649 1.00 25.00 C ATOM 522 CG2 VAL A 35 8.793 -3.422 -18.179 1.00 25.00 C ATOM 0 H VAL A 35 9.202 -5.885 -18.680 1.00 25.00 H new ATOM 0 HA VAL A 35 11.517 -4.778 -19.913 1.00 25.00 H new ATOM 0 HB VAL A 35 10.386 -2.578 -19.350 1.00 25.00 H new ATOM 0 HG11 VAL A 35 8.405 -2.961 -20.827 1.00 25.00 H new ATOM 0 HG12 VAL A 35 9.857 -3.774 -21.455 1.00 25.00 H new ATOM 0 HG13 VAL A 35 8.602 -4.717 -20.616 1.00 25.00 H new ATOM 0 HG21 VAL A 35 8.090 -2.619 -18.401 1.00 25.00 H new ATOM 0 HG22 VAL A 35 8.253 -4.366 -18.101 1.00 25.00 H new ATOM 0 HG23 VAL A 35 9.297 -3.213 -17.235 1.00 25.00 H new ATOM 532 N SER A 36 12.830 -3.548 -18.153 1.00 25.00 N ATOM 533 CA SER A 36 13.777 -3.065 -17.151 1.00 25.00 C ATOM 534 C SER A 36 13.241 -1.834 -16.412 1.00 25.00 C ATOM 535 O SER A 36 13.738 -0.719 -16.558 1.00 25.00 O ATOM 536 CB SER A 36 15.094 -2.728 -17.848 1.00 25.00 C ATOM 537 OG SER A 36 14.829 -2.187 -19.133 1.00 25.00 O ATOM 0 H SER A 36 13.073 -3.280 -19.107 1.00 25.00 H new ATOM 0 HA SER A 36 13.930 -3.847 -16.407 1.00 25.00 H new ATOM 0 HB2 SER A 36 15.660 -2.013 -17.251 1.00 25.00 H new ATOM 0 HB3 SER A 36 15.708 -3.624 -17.939 1.00 25.00 H new ATOM 0 HG SER A 36 15.675 -1.970 -19.577 1.00 25.00 H new ATOM 543 N ARG A 37 12.198 -2.039 -15.620 1.00 25.00 N ATOM 544 CA ARG A 37 11.582 -0.953 -14.846 1.00 25.00 C ATOM 545 C ARG A 37 11.497 -1.286 -13.362 1.00 25.00 C ATOM 546 O ARG A 37 10.425 -1.268 -12.760 1.00 25.00 O ATOM 547 CB ARG A 37 10.196 -0.604 -15.418 1.00 25.00 C ATOM 548 CG ARG A 37 10.243 0.044 -16.818 1.00 25.00 C ATOM 549 CD ARG A 37 10.885 1.442 -16.768 1.00 25.00 C ATOM 550 NE ARG A 37 10.937 2.087 -18.092 1.00 25.00 N ATOM 551 CZ ARG A 37 11.957 2.023 -18.943 1.00 25.00 C ATOM 552 NH1 ARG A 37 13.049 1.337 -18.697 1.00 25.00 N ATOM 553 NH2 ARG A 37 11.877 2.669 -20.072 1.00 25.00 N ATOM 0 H ARG A 37 11.754 -2.948 -15.492 1.00 25.00 H new ATOM 0 HA ARG A 37 12.225 -0.077 -14.937 1.00 25.00 H new ATOM 0 HB2 ARG A 37 9.595 -1.512 -15.469 1.00 25.00 H new ATOM 0 HB3 ARG A 37 9.690 0.075 -14.731 1.00 25.00 H new ATOM 0 HG2 ARG A 37 10.809 -0.594 -17.497 1.00 25.00 H new ATOM 0 HG3 ARG A 37 9.233 0.120 -17.220 1.00 25.00 H new ATOM 0 HD2 ARG A 37 10.320 2.073 -16.082 1.00 25.00 H new ATOM 0 HD3 ARG A 37 11.895 1.360 -16.367 1.00 25.00 H new ATOM 0 HE ARG A 37 10.122 2.628 -18.380 1.00 25.00 H new ATOM 0 HH11 ARG A 37 13.142 0.823 -17.821 1.00 25.00 H new ATOM 0 HH12 ARG A 37 13.805 1.318 -19.382 1.00 25.00 H new ATOM 0 HH21 ARG A 37 11.042 3.212 -20.291 1.00 25.00 H new ATOM 0 HH22 ARG A 37 12.650 2.631 -20.737 1.00 25.00 H new ATOM 567 N ARG A 38 12.641 -1.577 -12.761 1.00 25.00 N ATOM 568 CA ARG A 38 12.727 -1.723 -11.300 1.00 25.00 C ATOM 569 C ARG A 38 13.144 -0.358 -10.762 1.00 25.00 C ATOM 570 O ARG A 38 14.248 -0.168 -10.297 1.00 25.00 O ATOM 571 CB ARG A 38 13.740 -2.791 -10.879 1.00 25.00 C ATOM 572 CG ARG A 38 13.149 -4.182 -10.728 1.00 25.00 C ATOM 573 CD ARG A 38 13.994 -4.952 -9.732 1.00 25.00 C ATOM 574 NE ARG A 38 13.473 -6.303 -9.451 1.00 25.00 N ATOM 575 CZ ARG A 38 14.047 -7.190 -8.639 1.00 25.00 C ATOM 576 NH1 ARG A 38 15.169 -6.942 -8.009 1.00 25.00 N ATOM 577 NH2 ARG A 38 13.481 -8.352 -8.460 1.00 25.00 N ATOM 0 H ARG A 38 13.524 -1.718 -13.252 1.00 25.00 H new ATOM 0 HA ARG A 38 11.767 -2.048 -10.899 1.00 25.00 H new ATOM 0 HB2 ARG A 38 14.542 -2.827 -11.617 1.00 25.00 H new ATOM 0 HB3 ARG A 38 14.191 -2.495 -9.932 1.00 25.00 H new ATOM 0 HG2 ARG A 38 12.117 -4.121 -10.383 1.00 25.00 H new ATOM 0 HG3 ARG A 38 13.134 -4.695 -11.690 1.00 25.00 H new ATOM 0 HD2 ARG A 38 15.011 -5.034 -10.115 1.00 25.00 H new ATOM 0 HD3 ARG A 38 14.049 -4.389 -8.800 1.00 25.00 H new ATOM 0 HE ARG A 38 12.607 -6.579 -9.914 1.00 25.00 H new ATOM 0 HH11 ARG A 38 15.635 -6.043 -8.132 1.00 25.00 H new ATOM 0 HH12 ARG A 38 15.576 -7.648 -7.396 1.00 25.00 H new ATOM 0 HH21 ARG A 38 12.608 -8.573 -8.939 1.00 25.00 H new ATOM 0 HH22 ARG A 38 13.911 -9.039 -7.841 1.00 25.00 H new ATOM 591 N SER A 39 12.247 0.598 -10.920 1.00 25.00 N ATOM 592 CA SER A 39 12.510 1.994 -10.549 1.00 25.00 C ATOM 593 C SER A 39 11.242 2.645 -10.013 1.00 25.00 C ATOM 594 O SER A 39 11.043 3.850 -10.097 1.00 25.00 O ATOM 595 CB SER A 39 13.019 2.764 -11.764 1.00 25.00 C ATOM 596 OG SER A 39 13.749 3.912 -11.370 1.00 25.00 O ATOM 0 H SER A 39 11.317 0.439 -11.307 1.00 25.00 H new ATOM 0 HA SER A 39 13.270 2.015 -9.768 1.00 25.00 H new ATOM 0 HB2 SER A 39 13.653 2.116 -12.370 1.00 25.00 H new ATOM 0 HB3 SER A 39 12.177 3.061 -12.389 1.00 25.00 H new ATOM 0 HG SER A 39 13.206 4.451 -10.757 1.00 25.00 H new ATOM 602 N ARG A 40 10.360 1.805 -9.495 1.00 25.00 N ATOM 603 CA ARG A 40 9.126 2.244 -8.878 1.00 25.00 C ATOM 604 C ARG A 40 8.824 1.320 -7.720 1.00 25.00 C ATOM 605 O ARG A 40 9.286 0.172 -7.694 1.00 25.00 O ATOM 606 CB ARG A 40 7.972 2.212 -9.878 1.00 25.00 C ATOM 607 CG ARG A 40 7.684 0.847 -10.520 1.00 25.00 C ATOM 608 CD ARG A 40 6.210 0.746 -10.916 1.00 25.00 C ATOM 609 NE ARG A 40 5.391 0.117 -9.858 1.00 25.00 N ATOM 610 CZ ARG A 40 4.065 -0.011 -9.880 1.00 25.00 C ATOM 611 NH1 ARG A 40 3.330 0.461 -10.856 1.00 25.00 N ATOM 612 NH2 ARG A 40 3.474 -0.634 -8.904 1.00 25.00 N ATOM 0 H ARG A 40 10.485 0.793 -9.493 1.00 25.00 H new ATOM 0 HA ARG A 40 9.239 3.271 -8.532 1.00 25.00 H new ATOM 0 HB2 ARG A 40 7.068 2.553 -9.373 1.00 25.00 H new ATOM 0 HB3 ARG A 40 8.183 2.929 -10.672 1.00 25.00 H new ATOM 0 HG2 ARG A 40 8.314 0.711 -11.399 1.00 25.00 H new ATOM 0 HG3 ARG A 40 7.935 0.049 -9.821 1.00 25.00 H new ATOM 0 HD2 ARG A 40 5.823 1.743 -11.129 1.00 25.00 H new ATOM 0 HD3 ARG A 40 6.121 0.167 -11.835 1.00 25.00 H new ATOM 0 HE ARG A 40 5.882 -0.250 -9.043 1.00 25.00 H new ATOM 0 HH11 ARG A 40 3.770 0.947 -11.637 1.00 25.00 H new ATOM 0 HH12 ARG A 40 2.317 0.342 -10.835 1.00 25.00 H new ATOM 0 HH21 ARG A 40 4.025 -1.017 -8.136 1.00 25.00 H new ATOM 0 HH22 ARG A 40 2.460 -0.740 -8.907 1.00 25.00 H new ATOM 626 N GLY A 41 8.006 1.785 -6.795 1.00 25.00 N ATOM 627 CA GLY A 41 7.586 0.949 -5.694 1.00 25.00 C ATOM 628 C GLY A 41 6.812 1.707 -4.656 1.00 25.00 C ATOM 629 O GLY A 41 6.860 2.925 -4.614 1.00 25.00 O ATOM 0 H GLY A 41 7.623 2.730 -6.786 1.00 25.00 H new ATOM 0 HA2 GLY A 41 6.972 0.133 -6.076 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.463 0.498 -5.230 1.00 25.00 H new ATOM 633 N ILE A 42 6.107 0.976 -3.810 1.00 25.00 N ATOM 634 CA ILE A 42 5.273 1.573 -2.775 1.00 25.00 C ATOM 635 C ILE A 42 6.098 2.407 -1.784 1.00 25.00 C ATOM 636 O ILE A 42 5.656 3.449 -1.329 1.00 25.00 O ATOM 637 CB ILE A 42 4.449 0.449 -2.057 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.434 1.047 -1.082 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.371 -0.546 -1.313 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.248 1.747 -1.736 1.00 25.00 C ATOM 0 H ILE A 42 6.095 -0.044 -3.819 1.00 25.00 H new ATOM 0 HA ILE A 42 4.577 2.269 -3.243 1.00 25.00 H new ATOM 0 HB ILE A 42 3.912 -0.097 -2.832 1.00 25.00 H new ATOM 0 HG12 ILE A 42 3.058 0.251 -0.439 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.948 1.761 -0.438 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.765 -1.311 -0.828 1.00 25.00 H new ATOM 0 HG22 ILE A 42 6.048 -1.018 -2.026 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.951 -0.012 -0.561 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.585 2.137 -0.964 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.607 2.569 -2.356 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.703 1.036 -2.357 1.00 25.00 H new ATOM 652 N VAL A 43 7.333 2.005 -1.521 1.00 25.00 N ATOM 653 CA VAL A 43 8.211 2.770 -0.634 1.00 25.00 C ATOM 654 C VAL A 43 8.541 4.113 -1.281 1.00 25.00 C ATOM 655 O VAL A 43 8.563 5.148 -0.632 1.00 25.00 O ATOM 656 CB VAL A 43 9.526 1.994 -0.349 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.444 2.792 0.587 1.00 25.00 C ATOM 658 CG2 VAL A 43 9.212 0.634 0.281 1.00 25.00 C ATOM 0 H VAL A 43 7.752 1.158 -1.905 1.00 25.00 H new ATOM 0 HA VAL A 43 7.693 2.929 0.312 1.00 25.00 H new ATOM 0 HB VAL A 43 10.040 1.845 -1.299 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.357 2.226 0.770 1.00 25.00 H new ATOM 0 HG12 VAL A 43 10.695 3.746 0.124 1.00 25.00 H new ATOM 0 HG13 VAL A 43 9.932 2.971 1.533 1.00 25.00 H new ATOM 0 HG21 VAL A 43 10.142 0.100 0.476 1.00 25.00 H new ATOM 0 HG22 VAL A 43 8.675 0.782 1.218 1.00 25.00 H new ATOM 0 HG23 VAL A 43 8.595 0.050 -0.402 1.00 25.00 H new ATOM 668 N GLU A 44 8.744 4.110 -2.585 1.00 25.00 N ATOM 669 CA GLU A 44 9.031 5.346 -3.293 1.00 25.00 C ATOM 670 C GLU A 44 7.841 6.290 -3.267 1.00 25.00 C ATOM 671 O GLU A 44 8.007 7.499 -3.306 1.00 25.00 O ATOM 672 CB GLU A 44 9.431 5.047 -4.725 1.00 25.00 C ATOM 673 CG GLU A 44 10.848 5.460 -5.013 1.00 25.00 C ATOM 674 CD GLU A 44 11.268 5.108 -6.411 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.107 4.018 -6.892 1.00 25.00 O ATOM 676 OE2 GLU A 44 11.788 6.085 -7.062 1.00 25.00 O ATOM 0 H GLU A 44 8.716 3.276 -3.171 1.00 25.00 H new ATOM 0 HA GLU A 44 9.860 5.839 -2.785 1.00 25.00 H new ATOM 0 HB2 GLU A 44 9.318 3.980 -4.917 1.00 25.00 H new ATOM 0 HB3 GLU A 44 8.757 5.567 -5.406 1.00 25.00 H new ATOM 0 HG2 GLU A 44 10.949 6.535 -4.865 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.517 4.976 -4.302 1.00 25.00 H new ATOM 683 N GLU A 45 6.642 5.733 -3.181 1.00 25.00 N ATOM 684 CA GLU A 45 5.437 6.548 -3.144 1.00 25.00 C ATOM 685 C GLU A 45 5.069 7.037 -1.744 1.00 25.00 C ATOM 686 O GLU A 45 4.538 8.114 -1.617 1.00 25.00 O ATOM 687 CB GLU A 45 4.250 5.760 -3.706 1.00 25.00 C ATOM 688 CG GLU A 45 4.411 5.318 -5.161 1.00 25.00 C ATOM 689 CD GLU A 45 4.663 6.467 -6.098 1.00 25.00 C ATOM 690 OE1 GLU A 45 4.096 7.513 -6.045 1.00 25.00 O ATOM 691 OE2 GLU A 45 5.546 6.210 -6.997 1.00 25.00 O ATOM 0 H GLU A 45 6.478 4.727 -3.136 1.00 25.00 H new ATOM 0 HA GLU A 45 5.655 7.425 -3.753 1.00 25.00 H new ATOM 0 HB2 GLU A 45 4.091 4.877 -3.087 1.00 25.00 H new ATOM 0 HB3 GLU A 45 3.352 6.373 -3.623 1.00 25.00 H new ATOM 0 HG2 GLU A 45 5.237 4.611 -5.231 1.00 25.00 H new ATOM 0 HG3 GLU A 45 3.511 4.789 -5.476 1.00 25.00 H new ATOM 698 N CYS A 46 5.295 6.220 -0.717 1.00 25.00 N ATOM 699 CA CYS A 46 4.825 6.530 0.648 1.00 25.00 C ATOM 700 C CYS A 46 5.927 6.767 1.689 1.00 25.00 C ATOM 701 O CYS A 46 5.641 6.848 2.889 1.00 25.00 O ATOM 702 CB CYS A 46 3.945 5.385 1.147 1.00 25.00 C ATOM 703 SG CYS A 46 2.466 5.068 0.133 1.00 25.00 S ATOM 0 H CYS A 46 5.800 5.337 -0.796 1.00 25.00 H new ATOM 0 HA CYS A 46 4.286 7.473 0.554 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.544 4.475 1.187 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.630 5.604 2.167 1.00 25.00 H new ATOM 708 N CYS A 47 7.176 6.831 1.251 1.00 25.00 N ATOM 709 CA CYS A 47 8.305 7.111 2.147 1.00 25.00 C ATOM 710 C CYS A 47 9.195 8.188 1.527 1.00 25.00 C ATOM 711 O CYS A 47 9.439 9.218 2.132 1.00 25.00 O ATOM 712 CB CYS A 47 9.109 5.833 2.404 1.00 25.00 C ATOM 713 SG CYS A 47 10.359 5.987 3.716 1.00 25.00 S ATOM 0 H CYS A 47 7.441 6.693 0.276 1.00 25.00 H new ATOM 0 HA CYS A 47 7.924 7.472 3.102 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.420 5.031 2.667 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.604 5.537 1.479 1.00 25.00 H new ATOM 718 N PHE A 48 9.635 7.967 0.293 1.00 25.00 N ATOM 719 CA PHE A 48 10.429 8.975 -0.423 1.00 25.00 C ATOM 720 C PHE A 48 9.531 10.130 -0.870 1.00 25.00 C ATOM 721 O PHE A 48 9.991 11.246 -1.085 1.00 25.00 O ATOM 722 CB PHE A 48 11.107 8.364 -1.649 1.00 25.00 C ATOM 723 CG PHE A 48 12.245 7.441 -1.316 1.00 25.00 C ATOM 724 CD1 PHE A 48 13.549 7.951 -1.177 1.00 25.00 C ATOM 725 CD2 PHE A 48 12.034 6.059 -1.149 1.00 25.00 C ATOM 726 CE1 PHE A 48 14.636 7.092 -0.878 1.00 25.00 C ATOM 727 CE2 PHE A 48 13.110 5.191 -0.864 1.00 25.00 C ATOM 728 CZ PHE A 48 14.414 5.708 -0.727 1.00 25.00 C ATOM 0 H PHE A 48 9.461 7.110 -0.233 1.00 25.00 H new ATOM 0 HA PHE A 48 11.196 9.346 0.258 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.364 7.815 -2.228 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.477 9.167 -2.286 1.00 25.00 H new ATOM 0 HD1 PHE A 48 13.724 9.010 -1.300 1.00 25.00 H new ATOM 0 HD2 PHE A 48 11.035 5.658 -1.240 1.00 25.00 H new ATOM 0 HE1 PHE A 48 15.631 7.496 -0.766 1.00 25.00 H new ATOM 0 HE2 PHE A 48 12.934 4.131 -0.751 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.239 5.047 -0.507 1.00 25.00 H new ATOM 738 N ARG A 49 8.246 9.837 -1.012 1.00 25.00 N ATOM 739 CA ARG A 49 7.230 10.838 -1.335 1.00 25.00 C ATOM 740 C ARG A 49 6.021 10.582 -0.454 1.00 25.00 C ATOM 741 O ARG A 49 5.992 9.606 0.289 1.00 25.00 O ATOM 742 CB ARG A 49 6.820 10.747 -2.812 1.00 25.00 C ATOM 743 CG ARG A 49 7.895 11.226 -3.768 1.00 25.00 C ATOM 744 CD ARG A 49 7.310 11.463 -5.149 1.00 25.00 C ATOM 745 NE ARG A 49 8.283 12.127 -6.034 1.00 25.00 N ATOM 746 CZ ARG A 49 8.007 12.643 -7.227 1.00 25.00 C ATOM 747 NH1 ARG A 49 6.804 12.596 -7.749 1.00 25.00 N ATOM 748 NH2 ARG A 49 8.958 13.220 -7.906 1.00 25.00 N ATOM 0 H ARG A 49 7.873 8.893 -0.906 1.00 25.00 H new ATOM 0 HA ARG A 49 7.633 11.835 -1.160 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.569 9.713 -3.048 1.00 25.00 H new ATOM 0 HB3 ARG A 49 5.917 11.338 -2.967 1.00 25.00 H new ATOM 0 HG2 ARG A 49 8.340 12.147 -3.392 1.00 25.00 H new ATOM 0 HG3 ARG A 49 8.694 10.487 -3.827 1.00 25.00 H new ATOM 0 HD2 ARG A 49 7.007 10.512 -5.586 1.00 25.00 H new ATOM 0 HD3 ARG A 49 6.413 12.076 -5.066 1.00 25.00 H new ATOM 0 HE ARG A 49 9.246 12.196 -5.704 1.00 25.00 H new ATOM 0 HH11 ARG A 49 6.042 12.152 -7.236 1.00 25.00 H new ATOM 0 HH12 ARG A 49 6.631 13.003 -8.668 1.00 25.00 H new ATOM 0 HH21 ARG A 49 9.901 13.271 -7.520 1.00 25.00 H new ATOM 0 HH22 ARG A 49 8.759 13.620 -8.823 1.00 25.00 H new ATOM 762 N SER A 50 5.028 11.448 -0.572 1.00 25.00 N ATOM 763 CA SER A 50 3.742 11.278 0.096 1.00 25.00 C ATOM 764 C SER A 50 2.795 10.517 -0.829 1.00 25.00 C ATOM 765 O SER A 50 2.885 10.651 -2.051 1.00 25.00 O ATOM 766 CB SER A 50 3.145 12.648 0.388 1.00 25.00 C ATOM 767 OG SER A 50 3.975 13.375 1.277 1.00 25.00 O ATOM 0 H SER A 50 5.089 12.295 -1.137 1.00 25.00 H new ATOM 0 HA SER A 50 3.882 10.726 1.025 1.00 25.00 H new ATOM 0 HB2 SER A 50 3.024 13.204 -0.542 1.00 25.00 H new ATOM 0 HB3 SER A 50 2.152 12.533 0.822 1.00 25.00 H new ATOM 0 HG SER A 50 3.577 14.253 1.452 1.00 25.00 H new ATOM 773 N CYS A 51 1.860 9.773 -0.253 1.00 25.00 N ATOM 774 CA CYS A 51 0.874 9.026 -1.026 1.00 25.00 C ATOM 775 C CYS A 51 -0.509 9.173 -0.398 1.00 25.00 C ATOM 776 O CYS A 51 -0.672 9.845 0.620 1.00 25.00 O ATOM 777 CB CYS A 51 1.274 7.551 -1.106 1.00 25.00 C ATOM 778 SG CYS A 51 1.276 6.674 0.487 1.00 25.00 S ATOM 0 H CYS A 51 1.763 9.670 0.757 1.00 25.00 H new ATOM 0 HA CYS A 51 0.839 9.430 -2.038 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.591 7.040 -1.785 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.270 7.482 -1.544 1.00 25.00 H new ATOM 783 N ASP A 52 -1.503 8.561 -1.029 1.00 25.00 N ATOM 784 CA ASP A 52 -2.888 8.630 -0.570 1.00 25.00 C ATOM 785 C ASP A 52 -3.568 7.303 -0.880 1.00 25.00 C ATOM 786 O ASP A 52 -3.015 6.485 -1.618 1.00 25.00 O ATOM 787 CB ASP A 52 -3.614 9.787 -1.263 1.00 25.00 C ATOM 788 CG ASP A 52 -3.229 11.120 -0.693 1.00 25.00 C ATOM 789 OD1 ASP A 52 -2.536 11.913 -1.261 1.00 25.00 O ATOM 790 OD2 ASP A 52 -3.699 11.318 0.489 1.00 25.00 O ATOM 0 H ASP A 52 -1.374 8.003 -1.873 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.919 8.811 0.504 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -3.386 9.770 -2.329 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -4.691 9.649 -1.165 1.00 25.00 H new ATOM 795 N LEU A 53 -4.758 7.098 -0.328 1.00 25.00 N ATOM 796 CA LEU A 53 -5.481 5.822 -0.426 1.00 25.00 C ATOM 797 C LEU A 53 -5.648 5.280 -1.844 1.00 25.00 C ATOM 798 O LEU A 53 -5.374 4.114 -2.092 1.00 25.00 O ATOM 799 CB LEU A 53 -6.871 5.994 0.207 1.00 25.00 C ATOM 800 CG LEU A 53 -7.818 4.778 0.180 1.00 25.00 C ATOM 801 CD1 LEU A 53 -7.248 3.603 0.950 1.00 25.00 C ATOM 802 CD2 LEU A 53 -9.166 5.178 0.770 1.00 25.00 C ATOM 0 H LEU A 53 -5.256 7.811 0.204 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.870 5.090 0.101 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.733 6.291 1.247 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.371 6.821 -0.297 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.939 4.464 -0.857 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -7.946 2.767 0.907 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -6.297 3.305 0.508 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -7.091 3.891 1.989 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.839 4.321 0.753 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -9.028 5.511 1.799 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -9.595 5.988 0.181 1.00 25.00 H new ATOM 814 N ALA A 54 -6.088 6.121 -2.768 1.00 25.00 N ATOM 815 CA ALA A 54 -6.336 5.682 -4.143 1.00 25.00 C ATOM 816 C ALA A 54 -5.071 5.107 -4.787 1.00 25.00 C ATOM 817 O ALA A 54 -5.115 4.084 -5.452 1.00 25.00 O ATOM 818 CB ALA A 54 -6.866 6.862 -4.965 1.00 25.00 C ATOM 0 H ALA A 54 -6.281 7.108 -2.597 1.00 25.00 H new ATOM 0 HA ALA A 54 -7.081 4.886 -4.122 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.051 6.538 -5.989 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.795 7.224 -4.525 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.129 7.665 -4.966 1.00 25.00 H new ATOM 824 N LEU A 55 -3.947 5.764 -4.560 1.00 25.00 N ATOM 825 CA LEU A 55 -2.669 5.307 -5.085 1.00 25.00 C ATOM 826 C LEU A 55 -2.236 4.028 -4.374 1.00 25.00 C ATOM 827 O LEU A 55 -1.806 3.070 -5.006 1.00 25.00 O ATOM 828 CB LEU A 55 -1.635 6.421 -4.883 1.00 25.00 C ATOM 829 CG LEU A 55 -0.141 6.067 -4.895 1.00 25.00 C ATOM 830 CD1 LEU A 55 0.302 5.302 -6.134 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.635 7.366 -4.786 1.00 25.00 C ATOM 0 H LEU A 55 -3.892 6.622 -4.012 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.758 5.082 -6.148 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -1.801 7.168 -5.659 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.851 6.900 -3.928 1.00 25.00 H new ATOM 0 HG LEU A 55 0.054 5.399 -4.056 1.00 25.00 H new ATOM 0 HD11 LEU A 55 1.369 5.089 -6.068 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.252 4.365 -6.201 1.00 25.00 H new ATOM 0 HD13 LEU A 55 0.106 5.903 -7.022 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.704 7.153 -4.791 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.389 8.009 -5.631 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.370 7.871 -3.857 1.00 25.00 H new ATOM 843 N LEU A 56 -2.354 4.006 -3.059 1.00 25.00 N ATOM 844 CA LEU A 56 -1.913 2.854 -2.283 1.00 25.00 C ATOM 845 C LEU A 56 -2.669 1.580 -2.683 1.00 25.00 C ATOM 846 O LEU A 56 -2.085 0.502 -2.772 1.00 25.00 O ATOM 847 CB LEU A 56 -2.084 3.151 -0.792 1.00 25.00 C ATOM 848 CG LEU A 56 -1.189 2.293 0.109 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.647 3.139 1.253 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.927 1.096 0.667 1.00 25.00 C ATOM 0 H LEU A 56 -2.749 4.766 -2.505 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.859 2.675 -2.494 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.865 4.203 -0.612 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.126 2.990 -0.515 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.367 1.921 -0.502 1.00 25.00 H new ATOM 0 HD11 LEU A 56 -0.011 2.524 1.891 1.00 25.00 H new ATOM 0 HD12 LEU A 56 -0.064 3.967 0.849 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.477 3.532 1.840 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.255 0.516 1.299 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.778 1.436 1.258 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.281 0.472 -0.154 1.00 25.00 H new ATOM 862 N GLU A 57 -3.945 1.736 -3.002 1.00 25.00 N ATOM 863 CA GLU A 57 -4.797 0.625 -3.425 1.00 25.00 C ATOM 864 C GLU A 57 -4.311 -0.069 -4.707 1.00 25.00 C ATOM 865 O GLU A 57 -4.591 -1.239 -4.933 1.00 25.00 O ATOM 866 CB GLU A 57 -6.216 1.162 -3.636 1.00 25.00 C ATOM 867 CG GLU A 57 -7.285 0.087 -3.747 1.00 25.00 C ATOM 868 CD GLU A 57 -8.677 0.657 -3.739 1.00 25.00 C ATOM 869 OE1 GLU A 57 -9.442 0.567 -4.657 1.00 25.00 O ATOM 870 OE2 GLU A 57 -8.976 1.271 -2.647 1.00 25.00 O ATOM 0 H GLU A 57 -4.424 2.636 -2.976 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.765 -0.131 -2.641 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.468 1.823 -2.807 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.231 1.767 -4.542 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.133 -0.479 -4.666 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.178 -0.614 -2.919 1.00 25.00 H new ATOM 878 N THR A 58 -3.561 0.637 -5.534 1.00 25.00 N ATOM 879 CA THR A 58 -3.070 0.062 -6.793 1.00 25.00 C ATOM 880 C THR A 58 -1.996 -1.004 -6.576 1.00 25.00 C ATOM 881 O THR A 58 -1.656 -1.749 -7.494 1.00 25.00 O ATOM 882 CB THR A 58 -2.536 1.149 -7.747 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.323 1.704 -7.233 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.560 2.273 -7.898 1.00 25.00 C ATOM 0 H THR A 58 -3.275 1.602 -5.367 1.00 25.00 H new ATOM 0 HA THR A 58 -3.933 -0.420 -7.252 1.00 25.00 H new ATOM 0 HB THR A 58 -2.351 0.687 -8.717 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.454 1.966 -6.298 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.169 3.033 -8.574 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.487 1.868 -8.304 1.00 25.00 H new ATOM 0 HG23 THR A 58 -3.755 2.721 -6.923 1.00 25.00 H new ATOM 892 N TYR A 59 -1.448 -1.064 -5.368 1.00 25.00 N ATOM 893 CA TYR A 59 -0.425 -2.052 -5.022 1.00 25.00 C ATOM 894 C TYR A 59 -1.041 -3.309 -4.410 1.00 25.00 C ATOM 895 O TYR A 59 -0.322 -4.246 -4.045 1.00 25.00 O ATOM 896 CB TYR A 59 0.589 -1.443 -4.055 1.00 25.00 C ATOM 897 CG TYR A 59 1.527 -0.469 -4.730 1.00 25.00 C ATOM 898 CD1 TYR A 59 2.804 -0.885 -5.151 1.00 25.00 C ATOM 899 CD2 TYR A 59 1.144 0.869 -4.966 1.00 25.00 C ATOM 900 CE1 TYR A 59 3.687 0.022 -5.790 1.00 25.00 C ATOM 901 CE2 TYR A 59 2.026 1.776 -5.612 1.00 25.00 C ATOM 902 CZ TYR A 59 3.289 1.337 -6.019 1.00 25.00 C ATOM 903 OH TYR A 59 4.151 2.196 -6.653 1.00 25.00 O ATOM 0 H TYR A 59 -1.696 -0.436 -4.604 1.00 25.00 H new ATOM 0 HA TYR A 59 0.081 -2.342 -5.943 1.00 25.00 H new ATOM 0 HB2 TYR A 59 0.058 -0.932 -3.252 1.00 25.00 H new ATOM 0 HB3 TYR A 59 1.171 -2.242 -3.595 1.00 25.00 H new ATOM 0 HD1 TYR A 59 3.115 -1.906 -4.986 1.00 25.00 H new ATOM 0 HD2 TYR A 59 0.168 1.207 -4.651 1.00 25.00 H new ATOM 0 HE1 TYR A 59 4.668 -0.307 -6.099 1.00 25.00 H new ATOM 0 HE2 TYR A 59 1.723 2.798 -5.787 1.00 25.00 H new ATOM 0 HH TYR A 59 3.660 2.989 -6.954 1.00 25.00 H new ATOM 913 N CYS A 60 -2.364 -3.351 -4.329 1.00 25.00 N ATOM 914 CA CYS A 60 -3.049 -4.558 -3.891 1.00 25.00 C ATOM 915 C CYS A 60 -2.936 -5.576 -5.020 1.00 25.00 C ATOM 916 O CYS A 60 -2.817 -5.208 -6.191 1.00 25.00 O ATOM 917 CB CYS A 60 -4.526 -4.286 -3.590 1.00 25.00 C ATOM 918 SG CYS A 60 -4.813 -3.053 -2.277 1.00 25.00 S ATOM 0 H CYS A 60 -2.979 -2.570 -4.559 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.593 -4.927 -2.972 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -5.014 -3.946 -4.504 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -5.004 -5.223 -3.303 1.00 25.00 H new ATOM 923 N ALA A 61 -2.960 -6.850 -4.673 1.00 25.00 N ATOM 924 CA ALA A 61 -2.882 -7.904 -5.666 1.00 25.00 C ATOM 925 C ALA A 61 -4.296 -8.264 -6.116 1.00 25.00 C ATOM 926 O ALA A 61 -5.276 -7.854 -5.495 1.00 25.00 O ATOM 927 CB ALA A 61 -2.160 -9.117 -5.094 1.00 25.00 C ATOM 0 H ALA A 61 -3.033 -7.179 -3.710 1.00 25.00 H new ATOM 0 HA ALA A 61 -2.312 -7.560 -6.529 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -2.109 -9.900 -5.850 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.150 -8.833 -4.797 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -2.703 -9.487 -4.225 1.00 25.00 H new ATOM 933 N THR A 62 -4.353 -9.028 -7.206 1.00 25.00 N ATOM 934 CA THR A 62 -5.590 -9.441 -7.905 1.00 25.00 C ATOM 935 C THR A 62 -6.288 -8.241 -8.567 1.00 25.00 C ATOM 936 O THR A 62 -6.152 -7.102 -8.127 1.00 25.00 O ATOM 937 CB THR A 62 -6.614 -10.214 -6.998 1.00 25.00 C ATOM 938 OG1 THR A 62 -7.338 -9.296 -6.179 1.00 25.00 O ATOM 939 CG2 THR A 62 -5.923 -11.233 -6.098 1.00 25.00 C ATOM 0 H THR A 62 -3.512 -9.395 -7.651 1.00 25.00 H new ATOM 0 HA THR A 62 -5.257 -10.142 -8.670 1.00 25.00 H new ATOM 0 HB THR A 62 -7.293 -10.745 -7.665 1.00 25.00 H new ATOM 0 HG1 THR A 62 -6.709 -8.770 -5.643 1.00 25.00 H new ATOM 0 HG21 THR A 62 -6.668 -11.744 -5.488 1.00 25.00 H new ATOM 0 HG22 THR A 62 -5.395 -11.962 -6.712 1.00 25.00 H new ATOM 0 HG23 THR A 62 -5.212 -10.722 -5.449 1.00 25.00 H new ATOM 947 N PRO A 63 -7.004 -8.473 -9.682 1.00 25.00 N ATOM 948 CA PRO A 63 -7.641 -7.287 -10.261 1.00 25.00 C ATOM 949 C PRO A 63 -8.812 -6.776 -9.442 1.00 25.00 C ATOM 950 O PRO A 63 -9.509 -7.533 -8.760 1.00 25.00 O ATOM 951 CB PRO A 63 -8.114 -7.775 -11.624 1.00 25.00 C ATOM 952 CG PRO A 63 -8.347 -9.238 -11.436 1.00 25.00 C ATOM 953 CD PRO A 63 -7.275 -9.688 -10.473 1.00 25.00 C ATOM 0 HA PRO A 63 -6.952 -6.443 -10.303 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -9.026 -7.264 -11.934 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -7.366 -7.588 -12.394 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -9.342 -9.430 -11.035 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -8.276 -9.773 -12.383 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -7.617 -10.510 -9.844 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -6.384 -10.036 -10.996 1.00 25.00 H new ATOM 961 N ALA A 64 -9.036 -5.478 -9.542 1.00 25.00 N ATOM 962 CA ALA A 64 -10.144 -4.843 -8.852 1.00 25.00 C ATOM 963 C ALA A 64 -11.435 -5.214 -9.584 1.00 25.00 C ATOM 964 O ALA A 64 -11.493 -5.160 -10.812 1.00 25.00 O ATOM 965 CB ALA A 64 -9.951 -3.322 -8.826 1.00 25.00 C ATOM 0 H ALA A 64 -8.463 -4.841 -10.096 1.00 25.00 H new ATOM 0 HA ALA A 64 -10.194 -5.187 -7.819 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -10.789 -2.858 -8.306 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -9.023 -3.082 -8.307 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -9.904 -2.944 -9.847 1.00 25.00 H new ATOM 971 N LYS A 65 -12.455 -5.599 -8.829 1.00 25.00 N ATOM 972 CA LYS A 65 -13.745 -5.988 -9.418 1.00 25.00 C ATOM 973 C LYS A 65 -14.904 -5.133 -8.914 1.00 25.00 C ATOM 974 O LYS A 65 -15.868 -4.928 -9.637 1.00 25.00 O ATOM 975 CB LYS A 65 -14.011 -7.475 -9.123 1.00 25.00 C ATOM 976 CG LYS A 65 -15.203 -8.092 -9.880 1.00 25.00 C ATOM 977 CD LYS A 65 -15.003 -8.081 -11.400 1.00 25.00 C ATOM 978 CE LYS A 65 -16.210 -8.687 -12.106 1.00 25.00 C ATOM 979 NZ LYS A 65 -16.041 -8.644 -13.601 1.00 25.00 N ATOM 0 H LYS A 65 -12.422 -5.653 -7.811 1.00 25.00 H new ATOM 0 HA LYS A 65 -13.681 -5.823 -10.494 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -13.113 -8.043 -9.367 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -14.181 -7.592 -8.053 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -15.351 -9.118 -9.544 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -16.111 -7.542 -9.632 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -14.850 -7.058 -11.744 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -14.105 -8.642 -11.658 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -16.345 -9.719 -11.782 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -17.112 -8.144 -11.823 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -16.877 -9.063 -14.057 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -15.936 -7.657 -13.910 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -15.193 -9.183 -13.870 1.00 25.00 H new ATOM 993 N SER A 66 -14.765 -4.636 -7.684 1.00 25.00 N ATOM 994 CA SER A 66 -15.784 -3.833 -6.977 1.00 25.00 C ATOM 995 C SER A 66 -17.009 -4.675 -6.593 1.00 25.00 C ATOM 996 O SER A 66 -17.461 -5.542 -7.335 1.00 25.00 O ATOM 997 CB SER A 66 -16.201 -2.599 -7.793 1.00 25.00 C ATOM 998 OG SER A 66 -16.869 -1.654 -6.976 1.00 25.00 O ATOM 0 H SER A 66 -13.920 -4.781 -7.131 1.00 25.00 H new ATOM 0 HA SER A 66 -15.323 -3.482 -6.054 1.00 25.00 H new ATOM 0 HB2 SER A 66 -15.320 -2.140 -8.241 1.00 25.00 H new ATOM 0 HB3 SER A 66 -16.853 -2.903 -8.612 1.00 25.00 H new ATOM 0 HG SER A 66 -17.836 -1.800 -7.030 1.00 25.00 H new ATOM 1004 N GLU A 67 -17.517 -4.451 -5.370 1.00 25.00 N ATOM 1005 CA GLU A 67 -18.665 -5.185 -4.768 1.00 25.00 C ATOM 1006 C GLU A 67 -18.443 -6.702 -4.622 1.00 25.00 C ATOM 1007 O GLU A 67 -18.344 -7.372 -5.736 1.00 25.00 O ATOM 1008 CB GLU A 67 -20.022 -4.870 -5.456 1.00 25.00 C ATOM 1009 CG GLU A 67 -20.582 -3.508 -4.985 1.00 25.00 C ATOM 1010 CD GLU A 67 -19.721 -2.364 -5.457 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -19.093 -1.644 -4.720 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -19.650 -2.257 -6.739 1.00 25.00 O ATOM 0 H GLU A 67 -17.137 -3.737 -4.748 1.00 25.00 H new ATOM 0 HA GLU A 67 -18.721 -4.794 -3.752 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -19.891 -4.858 -6.538 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -20.739 -5.659 -5.231 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -21.597 -3.381 -5.362 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -20.642 -3.495 -3.897 1.00 25.00 H new TER 1019 GLU A 67