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 Set 1.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 62 THR OG1 : rot 180:sc= 0.00402 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 16:sc= 0.914 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.877 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 29 SER OG : rot -120:sc= 0.409 USER MOD Single : A 33 SER OG : rot 94:sc= 0.34 USER MOD Single : A 36 SER OG : rot 180:sc= 0.196 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00132 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -68:sc= 1.23 USER MOD Single : A 59 TYR OH : rot 42:sc= 1.27 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 -0.587 22.400 3.141 1.00 25.00 N ATOM 2 CA ALA A 1 -1.653 21.395 2.969 1.00 25.00 C ATOM 3 C ALA A 1 -2.312 20.961 4.274 1.00 25.00 C ATOM 4 O ALA A 1 -1.747 21.007 5.340 1.00 25.00 O ATOM 5 CB ALA A 1 -1.046 20.180 2.253 1.00 25.00 C ATOM 0 H1 ALA A 1 -0.188 22.645 2.212 1.00 25.00 H new ATOM 0 H2 ALA A 1 -0.983 23.254 3.584 1.00 25.00 H new ATOM 0 H3 ALA A 1 0.162 22.011 3.748 1.00 25.00 H new ATOM 0 HA ALA A 1 -2.449 21.853 2.382 1.00 25.00 H new ATOM 0 HB1 ALA A 1 -1.814 19.419 2.112 1.00 25.00 H new ATOM 0 HB2 ALA A 1 -0.657 20.487 1.282 1.00 25.00 H new ATOM 0 HB3 ALA A 1 -0.235 19.770 2.856 1.00 25.00 H new ATOM 10 N TYR A 2 -3.576 20.529 4.168 1.00 25.00 N ATOM 11 CA TYR A 2 -4.341 20.092 5.337 1.00 25.00 C ATOM 12 C TYR A 2 -3.945 18.684 5.779 1.00 25.00 C ATOM 13 O TYR A 2 -4.128 18.284 6.924 1.00 25.00 O ATOM 14 CB TYR A 2 -5.836 20.143 5.010 1.00 25.00 C ATOM 15 CG TYR A 2 -6.725 20.103 6.232 1.00 25.00 C ATOM 16 CD1 TYR A 2 -7.085 21.292 6.901 1.00 25.00 C ATOM 17 CD2 TYR A 2 -7.215 18.879 6.728 1.00 25.00 C ATOM 18 CE1 TYR A 2 -7.930 21.258 8.044 1.00 25.00 C ATOM 19 CE2 TYR A 2 -8.057 18.841 7.875 1.00 25.00 C ATOM 20 CZ TYR A 2 -8.406 20.034 8.519 1.00 25.00 C ATOM 21 OH TYR A 2 -9.222 20.005 9.621 1.00 25.00 O ATOM 0 H TYR A 2 -4.086 20.474 3.287 1.00 25.00 H new ATOM 0 HA TYR A 2 -4.118 20.766 6.164 1.00 25.00 H new ATOM 0 HB2 TYR A 2 -6.046 21.053 4.448 1.00 25.00 H new ATOM 0 HB3 TYR A 2 -6.086 19.303 4.361 1.00 25.00 H new ATOM 0 HD1 TYR A 2 -6.714 22.240 6.540 1.00 25.00 H new ATOM 0 HD2 TYR A 2 -6.948 17.958 6.232 1.00 25.00 H new ATOM 0 HE1 TYR A 2 -8.203 22.176 8.543 1.00 25.00 H new ATOM 0 HE2 TYR A 2 -8.425 17.896 8.247 1.00 25.00 H new ATOM 0 HH TYR A 2 -9.467 19.078 9.822 1.00 25.00 H new ATOM 31 N ARG A 3 -3.386 17.935 4.846 1.00 25.00 N ATOM 32 CA ARG A 3 -2.907 16.579 5.131 1.00 25.00 C ATOM 33 C ARG A 3 -1.553 16.674 5.828 1.00 25.00 C ATOM 34 O ARG A 3 -0.767 17.567 5.528 1.00 25.00 O ATOM 35 CB ARG A 3 -2.727 15.765 3.851 1.00 25.00 C ATOM 36 CG ARG A 3 -4.018 15.406 3.139 1.00 25.00 C ATOM 37 CD ARG A 3 -3.719 14.506 1.938 1.00 25.00 C ATOM 38 NE ARG A 3 -4.948 13.993 1.308 1.00 25.00 N ATOM 39 CZ ARG A 3 -5.581 12.875 1.649 1.00 25.00 C ATOM 40 NH1 ARG A 3 -5.160 12.091 2.614 1.00 25.00 N ATOM 41 NH2 ARG A 3 -6.664 12.544 1.010 1.00 25.00 N ATOM 0 H ARG A 3 -3.249 18.236 3.881 1.00 25.00 H new ATOM 0 HA ARG A 3 -3.647 16.083 5.759 1.00 25.00 H new ATOM 0 HB2 ARG A 3 -2.094 16.328 3.165 1.00 25.00 H new ATOM 0 HB3 ARG A 3 -2.194 14.845 4.094 1.00 25.00 H new ATOM 0 HG2 ARG A 3 -4.693 14.897 3.827 1.00 25.00 H new ATOM 0 HG3 ARG A 3 -4.525 16.312 2.808 1.00 25.00 H new ATOM 0 HD2 ARG A 3 -3.141 15.065 1.202 1.00 25.00 H new ATOM 0 HD3 ARG A 3 -3.100 13.668 2.259 1.00 25.00 H new ATOM 0 HE ARG A 3 -5.347 14.542 0.546 1.00 25.00 H new ATOM 0 HH11 ARG A 3 -4.316 12.331 3.135 1.00 25.00 H new ATOM 0 HH12 ARG A 3 -5.676 11.242 2.843 1.00 25.00 H new ATOM 0 HH21 ARG A 3 -7.015 13.139 0.260 1.00 25.00 H new ATOM 0 HH22 ARG A 3 -7.162 11.689 1.259 1.00 25.00 H new ATOM 55 N PRO A 4 -1.252 15.734 6.737 1.00 25.00 N ATOM 56 CA PRO A 4 0.053 15.798 7.397 1.00 25.00 C ATOM 57 C PRO A 4 1.184 15.278 6.526 1.00 25.00 C ATOM 58 O PRO A 4 1.000 14.401 5.686 1.00 25.00 O ATOM 59 CB PRO A 4 -0.139 14.913 8.623 1.00 25.00 C ATOM 60 CG PRO A 4 -1.137 13.895 8.194 1.00 25.00 C ATOM 61 CD PRO A 4 -2.051 14.587 7.208 1.00 25.00 C ATOM 0 HA PRO A 4 0.342 16.823 7.630 1.00 25.00 H new ATOM 0 HB2 PRO A 4 0.798 14.447 8.927 1.00 25.00 H new ATOM 0 HB3 PRO A 4 -0.500 15.488 9.476 1.00 25.00 H new ATOM 0 HG2 PRO A 4 -0.645 13.038 7.733 1.00 25.00 H new ATOM 0 HG3 PRO A 4 -1.700 13.518 9.048 1.00 25.00 H new ATOM 0 HD2 PRO A 4 -2.327 13.927 6.386 1.00 25.00 H new ATOM 0 HD3 PRO A 4 -2.978 14.912 7.681 1.00 25.00 H new ATOM 69 N SER A 5 2.373 15.797 6.772 1.00 25.00 N ATOM 70 CA SER A 5 3.571 15.420 6.013 1.00 25.00 C ATOM 71 C SER A 5 4.377 14.364 6.754 1.00 25.00 C ATOM 72 O SER A 5 5.599 14.380 6.758 1.00 25.00 O ATOM 73 CB SER A 5 4.436 16.658 5.778 1.00 25.00 C ATOM 74 OG SER A 5 3.653 17.704 5.225 1.00 25.00 O ATOM 0 H SER A 5 2.545 16.491 7.500 1.00 25.00 H new ATOM 0 HA SER A 5 3.257 15.001 5.057 1.00 25.00 H new ATOM 0 HB2 SER A 5 4.880 16.984 6.718 1.00 25.00 H new ATOM 0 HB3 SER A 5 5.258 16.414 5.105 1.00 25.00 H new ATOM 0 HG SER A 5 4.216 18.493 5.080 1.00 25.00 H new ATOM 80 N GLU A 6 3.669 13.480 7.436 1.00 25.00 N ATOM 81 CA GLU A 6 4.298 12.484 8.306 1.00 25.00 C ATOM 82 C GLU A 6 4.939 11.309 7.558 1.00 25.00 C ATOM 83 O GLU A 6 5.739 10.583 8.141 1.00 25.00 O ATOM 84 CB GLU A 6 3.260 11.952 9.306 1.00 25.00 C ATOM 85 CG GLU A 6 2.149 11.097 8.686 1.00 25.00 C ATOM 86 CD GLU A 6 1.080 10.741 9.678 1.00 25.00 C ATOM 87 OE1 GLU A 6 0.330 11.539 10.164 1.00 25.00 O ATOM 88 OE2 GLU A 6 1.030 9.489 9.958 1.00 25.00 O ATOM 0 H GLU A 6 2.651 13.427 7.408 1.00 25.00 H new ATOM 0 HA GLU A 6 5.113 12.997 8.817 1.00 25.00 H new ATOM 0 HB2 GLU A 6 3.775 11.360 10.063 1.00 25.00 H new ATOM 0 HB3 GLU A 6 2.804 12.798 9.820 1.00 25.00 H new ATOM 0 HG2 GLU A 6 1.701 11.637 7.852 1.00 25.00 H new ATOM 0 HG3 GLU A 6 2.582 10.183 8.279 1.00 25.00 H new ATOM 96 N THR A 7 4.563 11.134 6.290 1.00 25.00 N ATOM 97 CA THR A 7 4.971 9.988 5.438 1.00 25.00 C ATOM 98 C THR A 7 4.649 8.616 6.062 1.00 25.00 C ATOM 99 O THR A 7 4.127 8.520 7.171 1.00 25.00 O ATOM 100 CB THR A 7 6.475 10.051 4.979 1.00 25.00 C ATOM 101 OG1 THR A 7 7.345 10.213 6.100 1.00 25.00 O ATOM 102 CG2 THR A 7 6.701 11.215 4.031 1.00 25.00 C ATOM 0 H THR A 7 3.953 11.793 5.805 1.00 25.00 H new ATOM 0 HA THR A 7 4.356 10.090 4.544 1.00 25.00 H new ATOM 0 HB THR A 7 6.696 9.111 4.473 1.00 25.00 H new ATOM 0 HG1 THR A 7 6.861 9.994 6.924 1.00 25.00 H new ATOM 0 HG21 THR A 7 7.747 11.239 3.727 1.00 25.00 H new ATOM 0 HG22 THR A 7 6.070 11.095 3.150 1.00 25.00 H new ATOM 0 HG23 THR A 7 6.448 12.148 4.534 1.00 25.00 H new ATOM 110 N LEU A 8 4.866 7.556 5.301 1.00 25.00 N ATOM 111 CA LEU A 8 4.514 6.209 5.734 1.00 25.00 C ATOM 112 C LEU A 8 5.608 5.222 5.344 1.00 25.00 C ATOM 113 O LEU A 8 5.837 4.946 4.166 1.00 25.00 O ATOM 114 CB LEU A 8 3.186 5.822 5.100 1.00 25.00 C ATOM 115 CG LEU A 8 2.577 4.494 5.523 1.00 25.00 C ATOM 116 CD1 LEU A 8 2.242 4.460 7.014 1.00 25.00 C ATOM 117 CD2 LEU A 8 1.324 4.286 4.696 1.00 25.00 C ATOM 0 H LEU A 8 5.287 7.601 4.373 1.00 25.00 H new ATOM 0 HA LEU A 8 4.417 6.184 6.819 1.00 25.00 H new ATOM 0 HB2 LEU A 8 2.465 6.610 5.318 1.00 25.00 H new ATOM 0 HB3 LEU A 8 3.320 5.803 4.018 1.00 25.00 H new ATOM 0 HG LEU A 8 3.299 3.695 5.353 1.00 25.00 H new ATOM 0 HD11 LEU A 8 1.810 3.492 7.268 1.00 25.00 H new ATOM 0 HD12 LEU A 8 3.151 4.615 7.595 1.00 25.00 H new ATOM 0 HD13 LEU A 8 1.526 5.249 7.244 1.00 25.00 H new ATOM 0 HD21 LEU A 8 0.858 3.340 4.973 1.00 25.00 H new ATOM 0 HD22 LEU A 8 0.626 5.102 4.882 1.00 25.00 H new ATOM 0 HD23 LEU A 8 1.586 4.266 3.638 1.00 25.00 H new ATOM 129 N CYS A 9 6.323 4.743 6.349 1.00 25.00 N ATOM 130 CA CYS A 9 7.513 3.923 6.137 1.00 25.00 C ATOM 131 C CYS A 9 7.525 2.670 7.012 1.00 25.00 C ATOM 132 O CYS A 9 6.779 2.561 7.985 1.00 25.00 O ATOM 133 CB CYS A 9 8.754 4.757 6.483 1.00 25.00 C ATOM 134 SG CYS A 9 8.871 6.350 5.604 1.00 25.00 S ATOM 0 H CYS A 9 6.100 4.908 7.330 1.00 25.00 H new ATOM 0 HA CYS A 9 7.511 3.608 5.094 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.759 4.948 7.556 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.644 4.169 6.260 1.00 25.00 H new ATOM 139 N GLY A 10 8.437 1.757 6.704 1.00 25.00 N ATOM 140 CA GLY A 10 8.660 0.597 7.552 1.00 25.00 C ATOM 141 C GLY A 10 7.479 -0.345 7.645 1.00 25.00 C ATOM 142 O GLY A 10 6.724 -0.517 6.693 1.00 25.00 O ATOM 0 H GLY A 10 9.031 1.798 5.876 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.520 0.045 7.173 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.917 0.939 8.555 1.00 25.00 H new ATOM 146 N GLY A 11 7.316 -0.953 8.812 1.00 25.00 N ATOM 147 CA GLY A 11 6.228 -1.892 9.024 1.00 25.00 C ATOM 148 C GLY A 11 4.864 -1.234 8.984 1.00 25.00 C ATOM 149 O GLY A 11 3.888 -1.883 8.680 1.00 25.00 O ATOM 0 H GLY A 11 7.921 -0.813 9.621 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.273 -2.670 8.262 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.361 -2.382 9.988 1.00 25.00 H new ATOM 153 N GLU A 12 4.799 0.065 9.247 1.00 25.00 N ATOM 154 CA GLU A 12 3.520 0.780 9.208 1.00 25.00 C ATOM 155 C GLU A 12 3.003 0.882 7.774 1.00 25.00 C ATOM 156 O GLU A 12 1.803 0.924 7.540 1.00 25.00 O ATOM 157 CB GLU A 12 3.673 2.174 9.814 1.00 25.00 C ATOM 158 CG GLU A 12 3.991 2.137 11.314 1.00 25.00 C ATOM 159 CD GLU A 12 4.161 3.509 11.910 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.665 3.709 12.978 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.741 4.464 11.159 1.00 25.00 O ATOM 0 H GLU A 12 5.604 0.644 9.487 1.00 25.00 H new ATOM 0 HA GLU A 12 2.795 0.218 9.797 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.467 2.707 9.292 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.753 2.737 9.656 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.190 1.616 11.838 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.903 1.562 11.473 1.00 25.00 H new ATOM 168 N LEU A 13 3.910 0.872 6.808 1.00 25.00 N ATOM 169 CA LEU A 13 3.508 0.888 5.405 1.00 25.00 C ATOM 170 C LEU A 13 2.889 -0.463 5.052 1.00 25.00 C ATOM 171 O LEU A 13 1.885 -0.534 4.357 1.00 25.00 O ATOM 172 CB LEU A 13 4.725 1.172 4.517 1.00 25.00 C ATOM 173 CG LEU A 13 4.488 1.224 2.998 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.367 2.163 2.609 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.782 1.672 2.333 1.00 25.00 C ATOM 0 H LEU A 13 4.918 0.853 6.964 1.00 25.00 H new ATOM 0 HA LEU A 13 2.772 1.675 5.238 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.153 2.126 4.825 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.475 0.407 4.716 1.00 25.00 H new ATOM 0 HG LEU A 13 4.191 0.229 2.666 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.247 2.157 1.526 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.439 1.836 3.079 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.606 3.173 2.942 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.640 1.717 1.253 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.059 2.659 2.704 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.575 0.961 2.565 1.00 25.00 H new ATOM 187 N VAL A 14 3.480 -1.528 5.573 1.00 25.00 N ATOM 188 CA VAL A 14 2.974 -2.887 5.355 1.00 25.00 C ATOM 189 C VAL A 14 1.620 -3.056 6.049 1.00 25.00 C ATOM 190 O VAL A 14 0.696 -3.624 5.483 1.00 25.00 O ATOM 191 CB VAL A 14 3.983 -3.947 5.900 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.458 -5.364 5.689 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.349 -3.793 5.201 1.00 25.00 C ATOM 0 H VAL A 14 4.317 -1.483 6.155 1.00 25.00 H new ATOM 0 HA VAL A 14 2.854 -3.042 4.283 1.00 25.00 H new ATOM 0 HB VAL A 14 4.102 -3.776 6.970 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.181 -6.081 6.078 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.510 -5.483 6.214 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.308 -5.541 4.624 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.043 -4.538 5.590 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.227 -3.937 4.127 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.744 -2.795 5.390 1.00 25.00 H new ATOM 203 N ASP A 15 1.503 -2.514 7.250 1.00 25.00 N ATOM 204 CA ASP A 15 0.253 -2.535 8.014 1.00 25.00 C ATOM 205 C ASP A 15 -0.857 -1.840 7.228 1.00 25.00 C ATOM 206 O ASP A 15 -1.941 -2.379 7.055 1.00 25.00 O ATOM 207 CB ASP A 15 0.477 -1.817 9.346 1.00 25.00 C ATOM 208 CG ASP A 15 -0.759 -1.801 10.217 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.331 -0.708 10.402 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.109 -2.857 10.778 1.00 25.00 O ATOM 0 H ASP A 15 2.271 -2.044 7.730 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.047 -3.567 8.196 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.289 -2.305 9.885 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.793 -0.792 9.153 1.00 25.00 H new ATOM 215 N THR A 16 -0.551 -0.675 6.676 1.00 25.00 N ATOM 216 CA THR A 16 -1.517 0.051 5.853 1.00 25.00 C ATOM 217 C THR A 16 -1.892 -0.741 4.601 1.00 25.00 C ATOM 218 O THR A 16 -3.049 -0.778 4.222 1.00 25.00 O ATOM 219 CB THR A 16 -0.962 1.419 5.428 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.565 2.151 6.592 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.009 2.251 4.688 1.00 25.00 C ATOM 0 H THR A 16 0.352 -0.212 6.780 1.00 25.00 H new ATOM 0 HA THR A 16 -2.408 0.194 6.464 1.00 25.00 H new ATOM 0 HB THR A 16 -0.118 1.237 4.763 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.264 1.770 6.951 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.577 3.211 4.405 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.330 1.719 3.792 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.868 2.417 5.338 1.00 25.00 H new ATOM 229 N LEU A 17 -0.933 -1.400 3.969 1.00 25.00 N ATOM 230 CA LEU A 17 -1.233 -2.205 2.780 1.00 25.00 C ATOM 231 C LEU A 17 -2.199 -3.337 3.128 1.00 25.00 C ATOM 232 O LEU A 17 -3.125 -3.624 2.367 1.00 25.00 O ATOM 233 CB LEU A 17 0.057 -2.777 2.183 1.00 25.00 C ATOM 234 CG LEU A 17 0.839 -1.785 1.309 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.311 -2.145 1.286 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.297 -1.767 -0.124 1.00 25.00 C ATOM 0 H LEU A 17 0.048 -1.399 4.249 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.706 -1.560 2.040 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.701 -3.115 2.995 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.190 -3.654 1.585 1.00 25.00 H new ATOM 0 HG LEU A 17 0.716 -0.793 1.743 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.850 -1.432 0.662 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.709 -2.114 2.300 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.434 -3.149 0.879 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.869 -1.056 -0.720 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.388 -2.762 -0.560 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.752 -1.470 -0.113 1.00 25.00 H new ATOM 248 N GLN A 18 -2.017 -3.945 4.291 1.00 25.00 N ATOM 249 CA GLN A 18 -2.923 -4.997 4.753 1.00 25.00 C ATOM 250 C GLN A 18 -4.296 -4.417 5.095 1.00 25.00 C ATOM 251 O GLN A 18 -5.312 -5.022 4.797 1.00 25.00 O ATOM 252 CB GLN A 18 -2.341 -5.707 5.980 1.00 25.00 C ATOM 253 CG GLN A 18 -1.111 -6.545 5.656 1.00 25.00 C ATOM 254 CD GLN A 18 -0.503 -7.209 6.876 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.074 -7.224 7.947 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.662 -7.782 6.701 1.00 25.00 N ATOM 0 H GLN A 18 -1.254 -3.732 4.933 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.038 -5.720 3.946 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.079 -4.963 6.733 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.106 -6.348 6.418 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.382 -7.312 4.930 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.361 -5.910 5.184 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.114 -7.750 5.787 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.117 -8.260 7.479 1.00 25.00 H new ATOM 265 N PHE A 19 -4.331 -3.231 5.681 1.00 25.00 N ATOM 266 CA PHE A 19 -5.600 -2.575 6.001 1.00 25.00 C ATOM 267 C PHE A 19 -6.389 -2.198 4.738 1.00 25.00 C ATOM 268 O PHE A 19 -7.597 -2.401 4.668 1.00 25.00 O ATOM 269 CB PHE A 19 -5.330 -1.314 6.827 1.00 25.00 C ATOM 270 CG PHE A 19 -6.572 -0.542 7.171 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.396 -0.948 8.236 1.00 25.00 C ATOM 272 CD2 PHE A 19 -6.931 0.596 6.423 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.577 -0.228 8.554 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.107 1.327 6.731 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.931 0.912 7.798 1.00 25.00 C ATOM 0 H PHE A 19 -3.501 -2.700 5.946 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.203 -3.282 6.572 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.821 -1.596 7.749 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.651 -0.666 6.273 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.127 -1.817 8.818 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.303 0.916 5.605 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.204 -0.551 9.372 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.371 2.199 6.150 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.829 1.463 8.036 1.00 25.00 H new ATOM 285 N VAL A 20 -5.708 -1.632 3.752 1.00 25.00 N ATOM 286 CA VAL A 20 -6.360 -1.160 2.527 1.00 25.00 C ATOM 287 C VAL A 20 -6.800 -2.315 1.626 1.00 25.00 C ATOM 288 O VAL A 20 -7.866 -2.244 1.009 1.00 25.00 O ATOM 289 CB VAL A 20 -5.410 -0.191 1.739 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.995 0.205 0.370 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.175 1.087 2.557 1.00 25.00 C ATOM 0 H VAL A 20 -4.699 -1.486 3.772 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.257 -0.619 2.828 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.473 -0.723 1.574 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.304 0.876 -0.140 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.145 -0.690 -0.234 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.950 0.709 0.515 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.515 1.756 2.005 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.128 1.584 2.737 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.715 0.829 3.511 1.00 25.00 H new ATOM 301 N CYS A 21 -5.991 -3.360 1.517 1.00 25.00 N ATOM 302 CA CYS A 21 -6.316 -4.460 0.603 1.00 25.00 C ATOM 303 C CYS A 21 -6.967 -5.679 1.262 1.00 25.00 C ATOM 304 O CYS A 21 -7.539 -6.530 0.580 1.00 25.00 O ATOM 305 CB CYS A 21 -5.075 -4.904 -0.160 1.00 25.00 C ATOM 306 SG CYS A 21 -5.535 -5.545 -1.794 1.00 25.00 S ATOM 0 H CYS A 21 -5.121 -3.474 2.036 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.064 -4.047 -0.073 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.389 -4.065 -0.271 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.549 -5.673 0.405 1.00 25.00 H new ATOM 311 N GLY A 22 -6.887 -5.775 2.578 1.00 25.00 N ATOM 312 CA GLY A 22 -7.489 -6.895 3.277 1.00 25.00 C ATOM 313 C GLY A 22 -6.783 -8.213 3.019 1.00 25.00 C ATOM 314 O GLY A 22 -5.558 -8.288 2.901 1.00 25.00 O ATOM 0 H GLY A 22 -6.416 -5.098 3.178 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.484 -6.691 4.348 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.532 -6.984 2.975 1.00 25.00 H new ATOM 318 N ASP A 23 -7.581 -9.263 2.917 1.00 25.00 N ATOM 319 CA ASP A 23 -7.098 -10.634 2.722 1.00 25.00 C ATOM 320 C ASP A 23 -6.569 -10.881 1.316 1.00 25.00 C ATOM 321 O ASP A 23 -5.978 -11.921 1.035 1.00 25.00 O ATOM 322 CB ASP A 23 -8.259 -11.612 2.953 1.00 25.00 C ATOM 323 CG ASP A 23 -9.353 -11.488 1.883 1.00 25.00 C ATOM 324 OD1 ASP A 23 -9.706 -12.508 1.262 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.863 -10.359 1.672 1.00 25.00 O ATOM 0 H ASP A 23 -8.597 -9.194 2.967 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.282 -10.784 3.429 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.875 -12.632 2.959 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.694 -11.429 3.936 1.00 25.00 H new ATOM 330 N ARG A 24 -6.820 -9.941 0.417 1.00 25.00 N ATOM 331 CA ARG A 24 -6.505 -10.136 -0.997 1.00 25.00 C ATOM 332 C ARG A 24 -5.016 -10.088 -1.314 1.00 25.00 C ATOM 333 O ARG A 24 -4.597 -10.525 -2.382 1.00 25.00 O ATOM 334 CB ARG A 24 -7.252 -9.100 -1.828 1.00 25.00 C ATOM 335 CG ARG A 24 -8.735 -9.019 -1.464 1.00 25.00 C ATOM 336 CD ARG A 24 -9.544 -8.485 -2.613 1.00 25.00 C ATOM 337 NE ARG A 24 -9.762 -9.549 -3.606 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.354 -9.395 -4.780 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.799 -8.234 -5.192 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.501 -10.434 -5.553 1.00 25.00 N ATOM 0 H ARG A 24 -7.239 -9.037 0.637 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.830 -11.145 -1.252 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.792 -8.123 -1.684 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.153 -9.346 -2.885 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.099 -10.008 -1.187 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.865 -8.376 -0.593 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -10.502 -8.110 -2.252 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.026 -7.644 -3.075 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.429 -10.484 -3.370 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.695 -7.409 -4.601 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.250 -8.155 -6.103 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -10.162 -11.347 -5.250 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.955 -10.334 -6.461 1.00 25.00 H new ATOM 354 N GLY A 25 -4.220 -9.584 -0.383 1.00 25.00 N ATOM 355 CA GLY A 25 -2.780 -9.532 -0.575 1.00 25.00 C ATOM 356 C GLY A 25 -2.340 -8.295 -1.331 1.00 25.00 C ATOM 357 O GLY A 25 -3.155 -7.550 -1.863 1.00 25.00 O ATOM 0 H GLY A 25 -4.545 -9.207 0.508 1.00 25.00 H new ATOM 0 HA2 GLY A 25 -2.286 -9.555 0.396 1.00 25.00 H new ATOM 0 HA3 GLY A 25 -2.457 -10.420 -1.118 1.00 25.00 H new ATOM 361 N PHE A 26 -1.041 -8.052 -1.354 1.00 25.00 N ATOM 362 CA PHE A 26 -0.493 -6.842 -1.959 1.00 25.00 C ATOM 363 C PHE A 26 0.918 -7.106 -2.471 1.00 25.00 C ATOM 364 O PHE A 26 1.534 -8.118 -2.130 1.00 25.00 O ATOM 365 CB PHE A 26 -0.453 -5.727 -0.908 1.00 25.00 C ATOM 366 CG PHE A 26 0.423 -6.052 0.274 1.00 25.00 C ATOM 367 CD1 PHE A 26 -0.115 -6.704 1.401 1.00 25.00 C ATOM 368 CD2 PHE A 26 1.795 -5.731 0.263 1.00 25.00 C ATOM 369 CE1 PHE A 26 0.708 -7.053 2.494 1.00 25.00 C ATOM 370 CE2 PHE A 26 2.629 -6.073 1.352 1.00 25.00 C ATOM 371 CZ PHE A 26 2.083 -6.742 2.466 1.00 25.00 C ATOM 0 H PHE A 26 -0.339 -8.678 -0.959 1.00 25.00 H new ATOM 0 HA PHE A 26 -1.124 -6.541 -2.795 1.00 25.00 H new ATOM 0 HB2 PHE A 26 -0.095 -4.810 -1.375 1.00 25.00 H new ATOM 0 HB3 PHE A 26 -1.466 -5.531 -0.557 1.00 25.00 H new ATOM 0 HD1 PHE A 26 -1.169 -6.940 1.429 1.00 25.00 H new ATOM 0 HD2 PHE A 26 2.215 -5.217 -0.589 1.00 25.00 H new ATOM 0 HE1 PHE A 26 0.285 -7.557 3.350 1.00 25.00 H new ATOM 0 HE2 PHE A 26 3.679 -5.823 1.330 1.00 25.00 H new ATOM 0 HZ PHE A 26 2.717 -7.016 3.297 1.00 25.00 H new ATOM 381 N TYR A 27 1.436 -6.170 -3.249 1.00 25.00 N ATOM 382 CA TYR A 27 2.806 -6.226 -3.745 1.00 25.00 C ATOM 383 C TYR A 27 3.605 -5.071 -3.141 1.00 25.00 C ATOM 384 O TYR A 27 3.039 -4.092 -2.664 1.00 25.00 O ATOM 385 CB TYR A 27 2.817 -6.152 -5.273 1.00 25.00 C ATOM 386 CG TYR A 27 2.129 -7.334 -5.935 1.00 25.00 C ATOM 387 CD1 TYR A 27 1.104 -7.135 -6.882 1.00 25.00 C ATOM 388 CD2 TYR A 27 2.506 -8.661 -5.626 1.00 25.00 C ATOM 389 CE1 TYR A 27 0.474 -8.240 -7.518 1.00 25.00 C ATOM 390 CE2 TYR A 27 1.868 -9.767 -6.254 1.00 25.00 C ATOM 391 CZ TYR A 27 0.858 -9.541 -7.194 1.00 25.00 C ATOM 392 OH TYR A 27 0.229 -10.600 -7.797 1.00 25.00 O ATOM 0 H TYR A 27 0.919 -5.346 -3.557 1.00 25.00 H new ATOM 0 HA TYR A 27 3.265 -7.170 -3.450 1.00 25.00 H new ATOM 0 HB2 TYR A 27 2.327 -5.231 -5.589 1.00 25.00 H new ATOM 0 HB3 TYR A 27 3.849 -6.099 -5.620 1.00 25.00 H new ATOM 0 HD1 TYR A 27 0.793 -6.130 -7.128 1.00 25.00 H new ATOM 0 HD2 TYR A 27 3.289 -8.838 -4.903 1.00 25.00 H new ATOM 0 HE1 TYR A 27 -0.301 -8.072 -8.251 1.00 25.00 H new ATOM 0 HE2 TYR A 27 2.162 -10.776 -6.006 1.00 25.00 H new ATOM 0 HH TYR A 27 0.611 -11.439 -7.466 1.00 25.00 H new ATOM 402 N PHE A 28 4.924 -5.200 -3.140 1.00 25.00 N ATOM 403 CA PHE A 28 5.803 -4.220 -2.504 1.00 25.00 C ATOM 404 C PHE A 28 6.882 -3.764 -3.485 1.00 25.00 C ATOM 405 O PHE A 28 6.954 -4.258 -4.611 1.00 25.00 O ATOM 406 CB PHE A 28 6.439 -4.859 -1.263 1.00 25.00 C ATOM 407 CG PHE A 28 6.714 -3.882 -0.148 1.00 25.00 C ATOM 408 CD1 PHE A 28 5.663 -3.424 0.668 1.00 25.00 C ATOM 409 CD2 PHE A 28 8.023 -3.428 0.108 1.00 25.00 C ATOM 410 CE1 PHE A 28 5.909 -2.514 1.730 1.00 25.00 C ATOM 411 CE2 PHE A 28 8.280 -2.529 1.173 1.00 25.00 C ATOM 412 CZ PHE A 28 7.217 -2.070 1.982 1.00 25.00 C ATOM 0 H PHE A 28 5.416 -5.980 -3.576 1.00 25.00 H new ATOM 0 HA PHE A 28 5.226 -3.344 -2.206 1.00 25.00 H new ATOM 0 HB2 PHE A 28 5.780 -5.643 -0.892 1.00 25.00 H new ATOM 0 HB3 PHE A 28 7.374 -5.339 -1.552 1.00 25.00 H new ATOM 0 HD1 PHE A 28 4.656 -3.769 0.484 1.00 25.00 H new ATOM 0 HD2 PHE A 28 8.838 -3.768 -0.513 1.00 25.00 H new ATOM 0 HE1 PHE A 28 5.091 -2.164 2.343 1.00 25.00 H new ATOM 0 HE2 PHE A 28 9.289 -2.195 1.366 1.00 25.00 H new ATOM 0 HZ PHE A 28 7.409 -1.381 2.791 1.00 25.00 H new ATOM 422 N SER A 29 7.723 -2.831 -3.059 1.00 25.00 N ATOM 423 CA SER A 29 8.812 -2.338 -3.896 1.00 25.00 C ATOM 424 C SER A 29 9.752 -3.468 -4.284 1.00 25.00 C ATOM 425 O SER A 29 10.229 -4.203 -3.428 1.00 25.00 O ATOM 426 CB SER A 29 9.627 -1.294 -3.136 1.00 25.00 C ATOM 427 OG SER A 29 8.794 -0.273 -2.616 1.00 25.00 O ATOM 0 H SER A 29 7.673 -2.399 -2.137 1.00 25.00 H new ATOM 0 HA SER A 29 8.367 -1.902 -4.791 1.00 25.00 H new ATOM 0 HB2 SER A 29 10.169 -1.774 -2.322 1.00 25.00 H new ATOM 0 HB3 SER A 29 10.372 -0.856 -3.800 1.00 25.00 H new ATOM 0 HG SER A 29 9.065 0.592 -2.989 1.00 25.00 H new ATOM 433 N ARG A 30 10.044 -3.585 -5.571 1.00 25.00 N ATOM 434 CA ARG A 30 10.999 -4.596 -6.044 1.00 25.00 C ATOM 435 C ARG A 30 12.479 -4.267 -5.824 1.00 25.00 C ATOM 436 O ARG A 30 13.228 -5.102 -5.323 1.00 25.00 O ATOM 437 CB ARG A 30 10.748 -4.951 -7.517 1.00 25.00 C ATOM 438 CG ARG A 30 10.294 -6.386 -7.742 1.00 25.00 C ATOM 439 CD ARG A 30 11.386 -7.410 -7.424 1.00 25.00 C ATOM 440 NE ARG A 30 10.964 -8.772 -7.801 1.00 25.00 N ATOM 441 CZ ARG A 30 11.664 -9.881 -7.585 1.00 25.00 C ATOM 442 NH1 ARG A 30 12.831 -9.870 -6.991 1.00 25.00 N ATOM 443 NH2 ARG A 30 11.177 -11.026 -7.978 1.00 25.00 N ATOM 0 H ARG A 30 9.642 -3.003 -6.306 1.00 25.00 H new ATOM 0 HA ARG A 30 10.803 -5.460 -5.409 1.00 25.00 H new ATOM 0 HB2 ARG A 30 9.993 -4.275 -7.919 1.00 25.00 H new ATOM 0 HB3 ARG A 30 11.664 -4.778 -8.082 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.421 -6.588 -7.121 1.00 25.00 H new ATOM 0 HG3 ARG A 30 9.982 -6.505 -8.779 1.00 25.00 H new ATOM 0 HD2 ARG A 30 12.300 -7.149 -7.957 1.00 25.00 H new ATOM 0 HD3 ARG A 30 11.618 -7.380 -6.359 1.00 25.00 H new ATOM 0 HE ARG A 30 10.061 -8.871 -8.265 1.00 25.00 H new ATOM 0 HH11 ARG A 30 13.234 -8.988 -6.675 1.00 25.00 H new ATOM 0 HH12 ARG A 30 13.337 -10.744 -6.844 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.270 -11.062 -8.444 1.00 25.00 H new ATOM 0 HH22 ARG A 30 11.703 -11.885 -7.819 1.00 25.00 H new ATOM 457 N PRO A 31 12.935 -3.083 -6.257 1.00 25.00 N ATOM 458 CA PRO A 31 14.356 -2.774 -6.107 1.00 25.00 C ATOM 459 C PRO A 31 14.723 -2.224 -4.723 1.00 25.00 C ATOM 460 O PRO A 31 13.924 -1.551 -4.076 1.00 25.00 O ATOM 461 CB PRO A 31 14.574 -1.705 -7.179 1.00 25.00 C ATOM 462 CG PRO A 31 13.283 -0.952 -7.197 1.00 25.00 C ATOM 463 CD PRO A 31 12.214 -2.005 -6.948 1.00 25.00 C ATOM 0 HA PRO A 31 14.977 -3.664 -6.211 1.00 25.00 H new ATOM 0 HB2 PRO A 31 15.413 -1.055 -6.931 1.00 25.00 H new ATOM 0 HB3 PRO A 31 14.791 -2.150 -8.150 1.00 25.00 H new ATOM 0 HG2 PRO A 31 13.265 -0.180 -6.427 1.00 25.00 H new ATOM 0 HG3 PRO A 31 13.130 -0.452 -8.153 1.00 25.00 H new ATOM 0 HD2 PRO A 31 11.401 -1.612 -6.337 1.00 25.00 H new ATOM 0 HD3 PRO A 31 11.772 -2.354 -7.881 1.00 25.00 H new ATOM 471 N ALA A 32 15.960 -2.467 -4.316 1.00 25.00 N ATOM 472 CA ALA A 32 16.513 -1.917 -3.073 1.00 25.00 C ATOM 473 C ALA A 32 18.017 -1.724 -3.298 1.00 25.00 C ATOM 474 O ALA A 32 18.832 -1.851 -2.389 1.00 25.00 O ATOM 475 CB ALA A 32 16.250 -2.879 -1.899 1.00 25.00 C ATOM 0 H ALA A 32 16.615 -3.052 -4.835 1.00 25.00 H new ATOM 0 HA ALA A 32 16.041 -0.967 -2.821 1.00 25.00 H new ATOM 0 HB1 ALA A 32 16.666 -2.458 -0.984 1.00 25.00 H new ATOM 0 HB2 ALA A 32 15.176 -3.021 -1.778 1.00 25.00 H new ATOM 0 HB3 ALA A 32 16.722 -3.840 -2.103 1.00 25.00 H new ATOM 481 N SER A 33 18.380 -1.547 -4.558 1.00 25.00 N ATOM 482 CA SER A 33 19.775 -1.546 -4.972 1.00 25.00 C ATOM 483 C SER A 33 20.413 -0.166 -4.942 1.00 25.00 C ATOM 484 O SER A 33 19.779 0.829 -5.265 1.00 25.00 O ATOM 485 CB SER A 33 19.851 -2.076 -6.398 1.00 25.00 C ATOM 486 OG SER A 33 19.041 -1.289 -7.256 1.00 25.00 O ATOM 0 H SER A 33 17.719 -1.400 -5.321 1.00 25.00 H new ATOM 0 HA SER A 33 20.322 -2.171 -4.266 1.00 25.00 H new ATOM 0 HB2 SER A 33 20.884 -2.060 -6.745 1.00 25.00 H new ATOM 0 HB3 SER A 33 19.521 -3.115 -6.426 1.00 25.00 H new ATOM 0 HG SER A 33 19.587 -0.587 -7.667 1.00 25.00 H new ATOM 492 N ARG A 34 21.706 -0.133 -4.637 1.00 25.00 N ATOM 493 CA ARG A 34 22.495 1.098 -4.712 1.00 25.00 C ATOM 494 C ARG A 34 22.673 1.526 -6.166 1.00 25.00 C ATOM 495 O ARG A 34 22.838 2.699 -6.465 1.00 25.00 O ATOM 496 CB ARG A 34 23.881 0.856 -4.104 1.00 25.00 C ATOM 497 CG ARG A 34 24.290 1.867 -3.045 1.00 25.00 C ATOM 498 CD ARG A 34 23.761 1.489 -1.660 1.00 25.00 C ATOM 499 NE ARG A 34 24.327 2.365 -0.617 1.00 25.00 N ATOM 500 CZ ARG A 34 24.141 2.223 0.691 1.00 25.00 C ATOM 501 NH1 ARG A 34 23.404 1.262 1.196 1.00 25.00 N ATOM 502 NH2 ARG A 34 24.714 3.062 1.508 1.00 25.00 N ATOM 0 H ARG A 34 22.236 -0.950 -4.333 1.00 25.00 H new ATOM 0 HA ARG A 34 21.970 1.880 -4.163 1.00 25.00 H new ATOM 0 HB2 ARG A 34 23.902 -0.141 -3.664 1.00 25.00 H new ATOM 0 HB3 ARG A 34 24.622 0.867 -4.904 1.00 25.00 H new ATOM 0 HG2 ARG A 34 25.377 1.938 -3.011 1.00 25.00 H new ATOM 0 HG3 ARG A 34 23.915 2.853 -3.320 1.00 25.00 H new ATOM 0 HD2 ARG A 34 22.674 1.563 -1.650 1.00 25.00 H new ATOM 0 HD3 ARG A 34 24.012 0.451 -1.443 1.00 25.00 H new ATOM 0 HE ARG A 34 24.909 3.144 -0.925 1.00 25.00 H new ATOM 0 HH11 ARG A 34 22.949 0.590 0.578 1.00 25.00 H new ATOM 0 HH12 ARG A 34 23.286 1.187 2.206 1.00 25.00 H new ATOM 0 HH21 ARG A 34 25.296 3.815 1.141 1.00 25.00 H new ATOM 0 HH22 ARG A 34 24.580 2.966 2.515 1.00 25.00 H new ATOM 516 N VAL A 35 22.688 0.545 -7.056 1.00 25.00 N ATOM 517 CA VAL A 35 22.916 0.781 -8.481 1.00 25.00 C ATOM 518 C VAL A 35 21.620 1.146 -9.202 1.00 25.00 C ATOM 519 O VAL A 35 20.519 0.977 -8.669 1.00 25.00 O ATOM 520 CB VAL A 35 23.556 -0.465 -9.165 1.00 25.00 C ATOM 521 CG1 VAL A 35 24.940 -0.748 -8.564 1.00 25.00 C ATOM 522 CG2 VAL A 35 22.661 -1.709 -9.016 1.00 25.00 C ATOM 0 H VAL A 35 22.543 -0.436 -6.816 1.00 25.00 H new ATOM 0 HA VAL A 35 23.607 1.621 -8.555 1.00 25.00 H new ATOM 0 HB VAL A 35 23.659 -0.244 -10.227 1.00 25.00 H new ATOM 0 HG11 VAL A 35 25.376 -1.621 -9.050 1.00 25.00 H new ATOM 0 HG12 VAL A 35 25.587 0.115 -8.719 1.00 25.00 H new ATOM 0 HG13 VAL A 35 24.840 -0.940 -7.496 1.00 25.00 H new ATOM 0 HG21 VAL A 35 23.136 -2.560 -9.504 1.00 25.00 H new ATOM 0 HG22 VAL A 35 22.519 -1.930 -7.958 1.00 25.00 H new ATOM 0 HG23 VAL A 35 21.693 -1.519 -9.480 1.00 25.00 H new ATOM 532 N SER A 36 21.762 1.651 -10.419 1.00 25.00 N ATOM 533 CA SER A 36 20.647 2.129 -11.229 1.00 25.00 C ATOM 534 C SER A 36 19.669 1.040 -11.697 1.00 25.00 C ATOM 535 O SER A 36 19.812 0.465 -12.779 1.00 25.00 O ATOM 536 CB SER A 36 21.236 2.855 -12.439 1.00 25.00 C ATOM 537 OG SER A 36 22.589 2.457 -12.612 1.00 25.00 O ATOM 0 H SER A 36 22.668 1.742 -10.880 1.00 25.00 H new ATOM 0 HA SER A 36 20.048 2.785 -10.598 1.00 25.00 H new ATOM 0 HB2 SER A 36 20.659 2.622 -13.334 1.00 25.00 H new ATOM 0 HB3 SER A 36 21.178 3.934 -12.294 1.00 25.00 H new ATOM 0 HG SER A 36 22.969 2.919 -13.388 1.00 25.00 H new ATOM 543 N ARG A 37 18.645 0.797 -10.888 1.00 25.00 N ATOM 544 CA ARG A 37 17.549 -0.125 -11.226 1.00 25.00 C ATOM 545 C ARG A 37 16.221 0.579 -10.938 1.00 25.00 C ATOM 546 O ARG A 37 15.458 0.152 -10.080 1.00 25.00 O ATOM 547 CB ARG A 37 17.637 -1.415 -10.392 1.00 25.00 C ATOM 548 CG ARG A 37 18.898 -2.272 -10.618 1.00 25.00 C ATOM 549 CD ARG A 37 18.856 -3.075 -11.926 1.00 25.00 C ATOM 550 NE ARG A 37 19.573 -2.394 -13.019 1.00 25.00 N ATOM 551 CZ ARG A 37 19.997 -2.971 -14.139 1.00 25.00 C ATOM 552 NH1 ARG A 37 19.805 -4.241 -14.396 1.00 25.00 N ATOM 553 NH2 ARG A 37 20.631 -2.245 -15.016 1.00 25.00 N ATOM 0 H ARG A 37 18.544 1.233 -9.971 1.00 25.00 H new ATOM 0 HA ARG A 37 17.621 -0.397 -12.279 1.00 25.00 H new ATOM 0 HB2 ARG A 37 17.586 -1.148 -9.337 1.00 25.00 H new ATOM 0 HB3 ARG A 37 16.761 -2.026 -10.609 1.00 25.00 H new ATOM 0 HG2 ARG A 37 19.774 -1.623 -10.625 1.00 25.00 H new ATOM 0 HG3 ARG A 37 19.017 -2.959 -9.781 1.00 25.00 H new ATOM 0 HD2 ARG A 37 19.297 -4.058 -11.761 1.00 25.00 H new ATOM 0 HD3 ARG A 37 17.818 -3.236 -12.219 1.00 25.00 H new ATOM 0 HE ARG A 37 19.759 -1.397 -12.907 1.00 25.00 H new ATOM 0 HH11 ARG A 37 19.313 -4.829 -13.723 1.00 25.00 H new ATOM 0 HH12 ARG A 37 20.148 -4.642 -15.269 1.00 25.00 H new ATOM 0 HH21 ARG A 37 20.793 -1.254 -14.836 1.00 25.00 H new ATOM 0 HH22 ARG A 37 20.965 -2.668 -15.882 1.00 25.00 H new ATOM 567 N ARG A 38 15.988 1.703 -11.607 1.00 25.00 N ATOM 568 CA ARG A 38 14.763 2.488 -11.382 1.00 25.00 C ATOM 569 C ARG A 38 13.545 1.640 -11.721 1.00 25.00 C ATOM 570 O ARG A 38 13.533 0.950 -12.733 1.00 25.00 O ATOM 571 CB ARG A 38 14.743 3.748 -12.260 1.00 25.00 C ATOM 572 CG ARG A 38 15.719 4.845 -11.840 1.00 25.00 C ATOM 573 CD ARG A 38 15.589 6.049 -12.780 1.00 25.00 C ATOM 574 NE ARG A 38 16.457 7.174 -12.383 1.00 25.00 N ATOM 575 CZ ARG A 38 16.564 8.328 -13.040 1.00 25.00 C ATOM 576 NH1 ARG A 38 15.897 8.573 -14.141 1.00 25.00 N ATOM 577 NH2 ARG A 38 17.358 9.255 -12.578 1.00 25.00 N ATOM 0 H ARG A 38 16.620 2.095 -12.305 1.00 25.00 H new ATOM 0 HA ARG A 38 14.742 2.787 -10.334 1.00 25.00 H new ATOM 0 HB2 ARG A 38 14.965 3.460 -13.288 1.00 25.00 H new ATOM 0 HB3 ARG A 38 13.734 4.160 -12.255 1.00 25.00 H new ATOM 0 HG2 ARG A 38 15.516 5.151 -10.814 1.00 25.00 H new ATOM 0 HG3 ARG A 38 16.740 4.464 -11.863 1.00 25.00 H new ATOM 0 HD2 ARG A 38 15.840 5.742 -13.795 1.00 25.00 H new ATOM 0 HD3 ARG A 38 14.552 6.383 -12.795 1.00 25.00 H new ATOM 0 HE ARG A 38 17.019 7.059 -11.540 1.00 25.00 H new ATOM 0 HH11 ARG A 38 15.268 7.867 -14.524 1.00 25.00 H new ATOM 0 HH12 ARG A 38 16.006 9.470 -14.615 1.00 25.00 H new ATOM 0 HH21 ARG A 38 17.889 9.092 -11.722 1.00 25.00 H new ATOM 0 HH22 ARG A 38 17.448 10.142 -13.073 1.00 25.00 H new ATOM 591 N SER A 39 12.528 1.712 -10.876 1.00 25.00 N ATOM 592 CA SER A 39 11.272 0.996 -11.080 1.00 25.00 C ATOM 593 C SER A 39 10.261 1.657 -10.155 1.00 25.00 C ATOM 594 O SER A 39 10.611 2.605 -9.444 1.00 25.00 O ATOM 595 CB SER A 39 11.421 -0.489 -10.726 1.00 25.00 C ATOM 596 OG SER A 39 10.296 -1.235 -11.169 1.00 25.00 O ATOM 0 H SER A 39 12.548 2.271 -10.023 1.00 25.00 H new ATOM 0 HA SER A 39 10.960 1.042 -12.123 1.00 25.00 H new ATOM 0 HB2 SER A 39 12.327 -0.886 -11.183 1.00 25.00 H new ATOM 0 HB3 SER A 39 11.533 -0.600 -9.647 1.00 25.00 H new ATOM 0 HG SER A 39 10.416 -2.179 -10.933 1.00 25.00 H new ATOM 602 N ARG A 40 9.034 1.152 -10.136 1.00 25.00 N ATOM 603 CA ARG A 40 8.011 1.651 -9.213 1.00 25.00 C ATOM 604 C ARG A 40 8.213 0.965 -7.867 1.00 25.00 C ATOM 605 O ARG A 40 8.900 -0.059 -7.777 1.00 25.00 O ATOM 606 CB ARG A 40 6.588 1.375 -9.746 1.00 25.00 C ATOM 607 CG ARG A 40 6.175 -0.111 -9.757 1.00 25.00 C ATOM 608 CD ARG A 40 4.679 -0.279 -10.046 1.00 25.00 C ATOM 609 NE ARG A 40 4.330 0.012 -11.448 1.00 25.00 N ATOM 610 CZ ARG A 40 3.103 -0.057 -11.961 1.00 25.00 C ATOM 611 NH1 ARG A 40 2.059 -0.387 -11.240 1.00 25.00 N ATOM 612 NH2 ARG A 40 2.925 0.205 -13.226 1.00 25.00 N ATOM 0 H ARG A 40 8.719 0.398 -10.747 1.00 25.00 H new ATOM 0 HA ARG A 40 8.112 2.731 -9.111 1.00 25.00 H new ATOM 0 HB2 ARG A 40 5.874 1.931 -9.138 1.00 25.00 H new ATOM 0 HB3 ARG A 40 6.514 1.765 -10.761 1.00 25.00 H new ATOM 0 HG2 ARG A 40 6.754 -0.644 -10.511 1.00 25.00 H new ATOM 0 HG3 ARG A 40 6.413 -0.562 -8.794 1.00 25.00 H new ATOM 0 HD2 ARG A 40 4.380 -1.300 -9.807 1.00 25.00 H new ATOM 0 HD3 ARG A 40 4.111 0.381 -9.391 1.00 25.00 H new ATOM 0 HE ARG A 40 5.087 0.288 -12.074 1.00 25.00 H new ATOM 0 HH11 ARG A 40 2.171 -0.602 -10.249 1.00 25.00 H new ATOM 0 HH12 ARG A 40 1.135 -0.429 -11.670 1.00 25.00 H new ATOM 0 HH21 ARG A 40 3.721 0.459 -13.811 1.00 25.00 H new ATOM 0 HH22 ARG A 40 1.990 0.155 -13.630 1.00 25.00 H new ATOM 626 N GLY A 41 7.586 1.494 -6.835 1.00 25.00 N ATOM 627 CA GLY A 41 7.638 0.864 -5.533 1.00 25.00 C ATOM 628 C GLY A 41 6.865 1.681 -4.533 1.00 25.00 C ATOM 629 O GLY A 41 6.981 2.896 -4.517 1.00 25.00 O ATOM 0 H GLY A 41 7.038 2.353 -6.873 1.00 25.00 H new ATOM 0 HA2 GLY A 41 7.223 -0.142 -5.590 1.00 25.00 H new ATOM 0 HA3 GLY A 41 8.674 0.764 -5.210 1.00 25.00 H new ATOM 633 N ILE A 42 6.092 1.013 -3.693 1.00 25.00 N ATOM 634 CA ILE A 42 5.244 1.685 -2.714 1.00 25.00 C ATOM 635 C ILE A 42 6.071 2.512 -1.706 1.00 25.00 C ATOM 636 O ILE A 42 5.649 3.561 -1.244 1.00 25.00 O ATOM 637 CB ILE A 42 4.328 0.626 -2.014 1.00 25.00 C ATOM 638 CG1 ILE A 42 3.216 1.313 -1.210 1.00 25.00 C ATOM 639 CG2 ILE A 42 5.153 -0.338 -1.131 1.00 25.00 C ATOM 640 CD1 ILE A 42 2.092 1.877 -2.068 1.00 25.00 C ATOM 0 H ILE A 42 6.032 -0.005 -3.668 1.00 25.00 H new ATOM 0 HA ILE A 42 4.607 2.405 -3.228 1.00 25.00 H new ATOM 0 HB ILE A 42 3.855 0.026 -2.791 1.00 25.00 H new ATOM 0 HG12 ILE A 42 2.796 0.597 -0.504 1.00 25.00 H new ATOM 0 HG13 ILE A 42 3.652 2.121 -0.623 1.00 25.00 H new ATOM 0 HG21 ILE A 42 4.486 -1.060 -0.660 1.00 25.00 H new ATOM 0 HG22 ILE A 42 5.880 -0.865 -1.749 1.00 25.00 H new ATOM 0 HG23 ILE A 42 5.675 0.230 -0.361 1.00 25.00 H new ATOM 0 HD11 ILE A 42 1.345 2.346 -1.427 1.00 25.00 H new ATOM 0 HD12 ILE A 42 2.497 2.619 -2.756 1.00 25.00 H new ATOM 0 HD13 ILE A 42 1.628 1.070 -2.636 1.00 25.00 H new ATOM 652 N VAL A 43 7.295 2.089 -1.435 1.00 25.00 N ATOM 653 CA VAL A 43 8.185 2.846 -0.546 1.00 25.00 C ATOM 654 C VAL A 43 8.586 4.170 -1.213 1.00 25.00 C ATOM 655 O VAL A 43 8.731 5.199 -0.561 1.00 25.00 O ATOM 656 CB VAL A 43 9.461 2.008 -0.212 1.00 25.00 C ATOM 657 CG1 VAL A 43 10.455 2.798 0.649 1.00 25.00 C ATOM 658 CG2 VAL A 43 9.076 0.733 0.530 1.00 25.00 C ATOM 0 H VAL A 43 7.700 1.232 -1.811 1.00 25.00 H new ATOM 0 HA VAL A 43 7.655 3.059 0.382 1.00 25.00 H new ATOM 0 HB VAL A 43 9.940 1.764 -1.160 1.00 25.00 H new ATOM 0 HG11 VAL A 43 11.327 2.179 0.858 1.00 25.00 H new ATOM 0 HG12 VAL A 43 10.767 3.695 0.114 1.00 25.00 H new ATOM 0 HG13 VAL A 43 9.978 3.082 1.587 1.00 25.00 H new ATOM 0 HG21 VAL A 43 9.974 0.159 0.757 1.00 25.00 H new ATOM 0 HG22 VAL A 43 8.567 0.992 1.458 1.00 25.00 H new ATOM 0 HG23 VAL A 43 8.411 0.136 -0.094 1.00 25.00 H new ATOM 668 N GLU A 44 8.749 4.148 -2.524 1.00 25.00 N ATOM 669 CA GLU A 44 9.177 5.337 -3.251 1.00 25.00 C ATOM 670 C GLU A 44 8.128 6.435 -3.258 1.00 25.00 C ATOM 671 O GLU A 44 8.453 7.613 -3.329 1.00 25.00 O ATOM 672 CB GLU A 44 9.521 4.964 -4.682 1.00 25.00 C ATOM 673 CG GLU A 44 10.926 5.351 -5.052 1.00 25.00 C ATOM 674 CD GLU A 44 11.216 5.123 -6.514 1.00 25.00 C ATOM 675 OE1 GLU A 44 11.959 5.802 -7.168 1.00 25.00 O ATOM 676 OE2 GLU A 44 10.595 4.100 -7.006 1.00 25.00 O ATOM 0 H GLU A 44 8.593 3.326 -3.107 1.00 25.00 H new ATOM 0 HA GLU A 44 10.053 5.728 -2.733 1.00 25.00 H new ATOM 0 HB2 GLU A 44 9.396 3.889 -4.815 1.00 25.00 H new ATOM 0 HB3 GLU A 44 8.822 5.453 -5.360 1.00 25.00 H new ATOM 0 HG2 GLU A 44 11.086 6.402 -4.812 1.00 25.00 H new ATOM 0 HG3 GLU A 44 11.629 4.776 -4.450 1.00 25.00 H new ATOM 683 N GLU A 45 6.872 6.039 -3.198 1.00 25.00 N ATOM 684 CA GLU A 45 5.770 6.987 -3.252 1.00 25.00 C ATOM 685 C GLU A 45 5.182 7.318 -1.878 1.00 25.00 C ATOM 686 O GLU A 45 4.676 8.403 -1.702 1.00 25.00 O ATOM 687 CB GLU A 45 4.697 6.451 -4.196 1.00 25.00 C ATOM 688 CG GLU A 45 4.190 5.085 -3.820 1.00 25.00 C ATOM 689 CD GLU A 45 3.489 4.404 -4.954 1.00 25.00 C ATOM 690 OE1 GLU A 45 4.135 4.092 -5.990 1.00 25.00 O ATOM 691 OE2 GLU A 45 2.299 4.134 -4.800 1.00 25.00 O ATOM 0 H GLU A 45 6.586 5.064 -3.111 1.00 25.00 H new ATOM 0 HA GLU A 45 6.165 7.930 -3.631 1.00 25.00 H new ATOM 0 HB2 GLU A 45 3.859 7.148 -4.213 1.00 25.00 H new ATOM 0 HB3 GLU A 45 5.101 6.413 -5.208 1.00 25.00 H new ATOM 0 HG2 GLU A 45 5.026 4.468 -3.490 1.00 25.00 H new ATOM 0 HG3 GLU A 45 3.507 5.174 -2.975 1.00 25.00 H new ATOM 698 N CYS A 46 5.271 6.412 -0.909 1.00 25.00 N ATOM 699 CA CYS A 46 4.717 6.667 0.430 1.00 25.00 C ATOM 700 C CYS A 46 5.745 7.047 1.497 1.00 25.00 C ATOM 701 O CYS A 46 5.375 7.602 2.528 1.00 25.00 O ATOM 702 CB CYS A 46 3.963 5.433 0.924 1.00 25.00 C ATOM 703 SG CYS A 46 2.510 4.993 -0.079 1.00 25.00 S ATOM 0 H CYS A 46 5.716 5.501 -1.017 1.00 25.00 H new ATOM 0 HA CYS A 46 4.063 7.529 0.300 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.648 4.586 0.941 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.642 5.605 1.952 1.00 25.00 H new ATOM 708 N CYS A 47 7.015 6.735 1.270 1.00 25.00 N ATOM 709 CA CYS A 47 8.066 7.035 2.252 1.00 25.00 C ATOM 710 C CYS A 47 9.042 8.094 1.729 1.00 25.00 C ATOM 711 O CYS A 47 9.322 9.069 2.410 1.00 25.00 O ATOM 712 CB CYS A 47 8.814 5.748 2.624 1.00 25.00 C ATOM 713 SG CYS A 47 10.016 5.948 3.977 1.00 25.00 S ATOM 0 H CYS A 47 7.347 6.277 0.422 1.00 25.00 H new ATOM 0 HA CYS A 47 7.590 7.444 3.144 1.00 25.00 H new ATOM 0 HB2 CYS A 47 8.087 4.988 2.909 1.00 25.00 H new ATOM 0 HB3 CYS A 47 9.335 5.376 1.742 1.00 25.00 H new ATOM 718 N PHE A 48 9.546 7.919 0.511 1.00 25.00 N ATOM 719 CA PHE A 48 10.427 8.934 -0.087 1.00 25.00 C ATOM 720 C PHE A 48 9.591 10.136 -0.527 1.00 25.00 C ATOM 721 O PHE A 48 10.061 11.271 -0.542 1.00 25.00 O ATOM 722 CB PHE A 48 11.182 8.376 -1.291 1.00 25.00 C ATOM 723 CG PHE A 48 12.303 7.444 -0.926 1.00 25.00 C ATOM 724 CD1 PHE A 48 13.563 7.959 -0.569 1.00 25.00 C ATOM 725 CD2 PHE A 48 12.121 6.049 -0.953 1.00 25.00 C ATOM 726 CE1 PHE A 48 14.634 7.091 -0.243 1.00 25.00 C ATOM 727 CE2 PHE A 48 13.183 5.174 -0.646 1.00 25.00 C ATOM 728 CZ PHE A 48 14.444 5.695 -0.288 1.00 25.00 C ATOM 0 H PHE A 48 9.369 7.104 -0.076 1.00 25.00 H new ATOM 0 HA PHE A 48 11.157 9.236 0.664 1.00 25.00 H new ATOM 0 HB2 PHE A 48 10.479 7.849 -1.936 1.00 25.00 H new ATOM 0 HB3 PHE A 48 11.586 9.206 -1.871 1.00 25.00 H new ATOM 0 HD1 PHE A 48 13.715 9.028 -0.543 1.00 25.00 H new ATOM 0 HD2 PHE A 48 11.154 5.643 -1.212 1.00 25.00 H new ATOM 0 HE1 PHE A 48 15.594 7.498 0.039 1.00 25.00 H new ATOM 0 HE2 PHE A 48 13.031 4.105 -0.685 1.00 25.00 H new ATOM 0 HZ PHE A 48 15.259 5.028 -0.050 1.00 25.00 H new ATOM 738 N ARG A 49 8.341 9.863 -0.870 1.00 25.00 N ATOM 739 CA ARG A 49 7.348 10.900 -1.172 1.00 25.00 C ATOM 740 C ARG A 49 6.163 10.622 -0.260 1.00 25.00 C ATOM 741 O ARG A 49 6.252 9.753 0.585 1.00 25.00 O ATOM 742 CB ARG A 49 6.928 10.833 -2.643 1.00 25.00 C ATOM 743 CG ARG A 49 8.034 11.200 -3.596 1.00 25.00 C ATOM 744 CD ARG A 49 7.597 10.991 -5.028 1.00 25.00 C ATOM 745 NE ARG A 49 8.662 11.374 -5.969 1.00 25.00 N ATOM 746 CZ ARG A 49 8.576 11.303 -7.292 1.00 25.00 C ATOM 747 NH1 ARG A 49 7.503 10.862 -7.903 1.00 25.00 N ATOM 748 NH2 ARG A 49 9.593 11.686 -8.015 1.00 25.00 N ATOM 0 H ARG A 49 7.979 8.913 -0.949 1.00 25.00 H new ATOM 0 HA ARG A 49 7.751 11.899 -1.006 1.00 25.00 H new ATOM 0 HB2 ARG A 49 6.583 9.824 -2.869 1.00 25.00 H new ATOM 0 HB3 ARG A 49 6.083 11.503 -2.803 1.00 25.00 H new ATOM 0 HG2 ARG A 49 8.319 12.241 -3.446 1.00 25.00 H new ATOM 0 HG3 ARG A 49 8.916 10.594 -3.388 1.00 25.00 H new ATOM 0 HD2 ARG A 49 7.331 9.945 -5.181 1.00 25.00 H new ATOM 0 HD3 ARG A 49 6.702 11.580 -5.228 1.00 25.00 H new ATOM 0 HE ARG A 49 9.535 11.722 -5.573 1.00 25.00 H new ATOM 0 HH11 ARG A 49 6.695 10.558 -7.359 1.00 25.00 H new ATOM 0 HH12 ARG A 49 7.476 10.823 -8.922 1.00 25.00 H new ATOM 0 HH21 ARG A 49 10.438 12.034 -7.562 1.00 25.00 H new ATOM 0 HH22 ARG A 49 9.542 11.638 -9.033 1.00 25.00 H new ATOM 762 N SER A 50 5.059 11.320 -0.466 1.00 25.00 N ATOM 763 CA SER A 50 3.819 11.039 0.261 1.00 25.00 C ATOM 764 C SER A 50 2.816 10.527 -0.767 1.00 25.00 C ATOM 765 O SER A 50 2.835 10.965 -1.920 1.00 25.00 O ATOM 766 CB SER A 50 3.294 12.297 0.954 1.00 25.00 C ATOM 767 OG SER A 50 2.146 12.009 1.736 1.00 25.00 O ATOM 0 H SER A 50 4.990 12.089 -1.132 1.00 25.00 H new ATOM 0 HA SER A 50 3.987 10.299 1.043 1.00 25.00 H new ATOM 0 HB2 SER A 50 4.074 12.718 1.589 1.00 25.00 H new ATOM 0 HB3 SER A 50 3.049 13.052 0.207 1.00 25.00 H new ATOM 0 HG SER A 50 1.831 12.830 2.170 1.00 25.00 H new ATOM 773 N CYS A 51 1.965 9.596 -0.358 1.00 25.00 N ATOM 774 CA CYS A 51 1.013 8.950 -1.259 1.00 25.00 C ATOM 775 C CYS A 51 -0.406 9.117 -0.731 1.00 25.00 C ATOM 776 O CYS A 51 -0.601 9.528 0.412 1.00 25.00 O ATOM 777 CB CYS A 51 1.357 7.462 -1.381 1.00 25.00 C ATOM 778 SG CYS A 51 1.241 6.552 0.189 1.00 25.00 S ATOM 0 H CYS A 51 1.913 9.266 0.606 1.00 25.00 H new ATOM 0 HA CYS A 51 1.075 9.417 -2.242 1.00 25.00 H new ATOM 0 HB2 CYS A 51 0.687 7.002 -2.107 1.00 25.00 H new ATOM 0 HB3 CYS A 51 2.369 7.363 -1.774 1.00 25.00 H new ATOM 783 N ASP A 52 -1.388 8.786 -1.560 1.00 25.00 N ATOM 784 CA ASP A 52 -2.797 8.876 -1.170 1.00 25.00 C ATOM 785 C ASP A 52 -3.442 7.499 -1.179 1.00 25.00 C ATOM 786 O ASP A 52 -2.897 6.558 -1.748 1.00 25.00 O ATOM 787 CB ASP A 52 -3.566 9.805 -2.106 1.00 25.00 C ATOM 788 CG ASP A 52 -4.395 10.821 -1.342 1.00 25.00 C ATOM 789 OD1 ASP A 52 -5.152 10.386 -0.444 1.00 25.00 O ATOM 790 OD2 ASP A 52 -4.284 12.037 -1.605 1.00 25.00 O ATOM 0 H ASP A 52 -1.238 8.451 -2.512 1.00 25.00 H new ATOM 0 HA ASP A 52 -2.836 9.285 -0.160 1.00 25.00 H new ATOM 0 HB2 ASP A 52 -2.864 10.326 -2.757 1.00 25.00 H new ATOM 0 HB3 ASP A 52 -4.219 9.214 -2.748 1.00 25.00 H new ATOM 795 N LEU A 53 -4.611 7.392 -0.565 1.00 25.00 N ATOM 796 CA LEU A 53 -5.315 6.112 -0.433 1.00 25.00 C ATOM 797 C LEU A 53 -5.619 5.434 -1.772 1.00 25.00 C ATOM 798 O LEU A 53 -5.465 4.222 -1.906 1.00 25.00 O ATOM 799 CB LEU A 53 -6.635 6.343 0.320 1.00 25.00 C ATOM 800 CG LEU A 53 -7.512 5.101 0.569 1.00 25.00 C ATOM 801 CD1 LEU A 53 -6.804 4.077 1.442 1.00 25.00 C ATOM 802 CD2 LEU A 53 -8.819 5.527 1.230 1.00 25.00 C ATOM 0 H LEU A 53 -5.101 8.181 -0.144 1.00 25.00 H new ATOM 0 HA LEU A 53 -4.650 5.444 0.114 1.00 25.00 H new ATOM 0 HB2 LEU A 53 -6.403 6.795 1.284 1.00 25.00 H new ATOM 0 HB3 LEU A 53 -7.224 7.070 -0.239 1.00 25.00 H new ATOM 0 HG LEU A 53 -7.715 4.632 -0.394 1.00 25.00 H new ATOM 0 HD11 LEU A 53 -7.455 3.216 1.594 1.00 25.00 H new ATOM 0 HD12 LEU A 53 -5.885 3.755 0.952 1.00 25.00 H new ATOM 0 HD13 LEU A 53 -6.563 4.525 2.406 1.00 25.00 H new ATOM 0 HD21 LEU A 53 -9.440 4.649 1.407 1.00 25.00 H new ATOM 0 HD22 LEU A 53 -8.604 6.016 2.180 1.00 25.00 H new ATOM 0 HD23 LEU A 53 -9.348 6.220 0.576 1.00 25.00 H new ATOM 814 N ALA A 54 -6.053 6.211 -2.756 1.00 25.00 N ATOM 815 CA ALA A 54 -6.434 5.640 -4.052 1.00 25.00 C ATOM 816 C ALA A 54 -5.212 5.063 -4.748 1.00 25.00 C ATOM 817 O ALA A 54 -5.281 4.024 -5.391 1.00 25.00 O ATOM 818 CB ALA A 54 -7.099 6.711 -4.927 1.00 25.00 C ATOM 0 H ALA A 54 -6.151 7.224 -2.689 1.00 25.00 H new ATOM 0 HA ALA A 54 -7.151 4.835 -3.888 1.00 25.00 H new ATOM 0 HB1 ALA A 54 -7.377 6.275 -5.887 1.00 25.00 H new ATOM 0 HB2 ALA A 54 -7.991 7.087 -4.427 1.00 25.00 H new ATOM 0 HB3 ALA A 54 -6.401 7.532 -5.090 1.00 25.00 H new ATOM 824 N LEU A 55 -4.087 5.739 -4.592 1.00 25.00 N ATOM 825 CA LEU A 55 -2.837 5.287 -5.168 1.00 25.00 C ATOM 826 C LEU A 55 -2.369 4.025 -4.449 1.00 25.00 C ATOM 827 O LEU A 55 -1.988 3.047 -5.080 1.00 25.00 O ATOM 828 CB LEU A 55 -1.799 6.404 -5.036 1.00 25.00 C ATOM 829 CG LEU A 55 -0.336 5.989 -5.195 1.00 25.00 C ATOM 830 CD1 LEU A 55 -0.069 5.319 -6.534 1.00 25.00 C ATOM 831 CD2 LEU A 55 0.549 7.204 -5.028 1.00 25.00 C ATOM 0 H LEU A 55 -4.016 6.610 -4.066 1.00 25.00 H new ATOM 0 HA LEU A 55 -2.972 5.050 -6.223 1.00 25.00 H new ATOM 0 HB2 LEU A 55 -2.021 7.168 -5.781 1.00 25.00 H new ATOM 0 HB3 LEU A 55 -1.919 6.869 -4.057 1.00 25.00 H new ATOM 0 HG LEU A 55 -0.109 5.254 -4.423 1.00 25.00 H new ATOM 0 HD11 LEU A 55 0.983 5.043 -6.599 1.00 25.00 H new ATOM 0 HD12 LEU A 55 -0.685 4.424 -6.622 1.00 25.00 H new ATOM 0 HD13 LEU A 55 -0.314 6.009 -7.341 1.00 25.00 H new ATOM 0 HD21 LEU A 55 1.593 6.912 -5.141 1.00 25.00 H new ATOM 0 HD22 LEU A 55 0.296 7.945 -5.786 1.00 25.00 H new ATOM 0 HD23 LEU A 55 0.397 7.632 -4.037 1.00 25.00 H new ATOM 843 N LEU A 56 -2.417 4.035 -3.128 1.00 25.00 N ATOM 844 CA LEU A 56 -1.933 2.901 -2.349 1.00 25.00 C ATOM 845 C LEU A 56 -2.680 1.612 -2.704 1.00 25.00 C ATOM 846 O LEU A 56 -2.091 0.533 -2.785 1.00 25.00 O ATOM 847 CB LEU A 56 -2.054 3.214 -0.853 1.00 25.00 C ATOM 848 CG LEU A 56 -1.134 2.361 0.026 1.00 25.00 C ATOM 849 CD1 LEU A 56 -0.607 3.204 1.172 1.00 25.00 C ATOM 850 CD2 LEU A 56 -1.832 1.136 0.584 1.00 25.00 C ATOM 0 H LEU A 56 -2.783 4.808 -2.573 1.00 25.00 H new ATOM 0 HA LEU A 56 -0.884 2.737 -2.594 1.00 25.00 H new ATOM 0 HB2 LEU A 56 -1.825 4.267 -0.691 1.00 25.00 H new ATOM 0 HB3 LEU A 56 -3.087 3.061 -0.540 1.00 25.00 H new ATOM 0 HG LEU A 56 -0.316 2.012 -0.604 1.00 25.00 H new ATOM 0 HD11 LEU A 56 0.048 2.598 1.798 1.00 25.00 H new ATOM 0 HD12 LEU A 56 -0.047 4.050 0.774 1.00 25.00 H new ATOM 0 HD13 LEU A 56 -1.443 3.570 1.769 1.00 25.00 H new ATOM 0 HD21 LEU A 56 -1.134 0.568 1.199 1.00 25.00 H new ATOM 0 HD22 LEU A 56 -2.682 1.447 1.192 1.00 25.00 H new ATOM 0 HD23 LEU A 56 -2.183 0.511 -0.237 1.00 25.00 H new ATOM 862 N GLU A 57 -3.967 1.746 -2.989 1.00 25.00 N ATOM 863 CA GLU A 57 -4.805 0.613 -3.375 1.00 25.00 C ATOM 864 C GLU A 57 -4.348 -0.076 -4.668 1.00 25.00 C ATOM 865 O GLU A 57 -4.633 -1.248 -4.887 1.00 25.00 O ATOM 866 CB GLU A 57 -6.243 1.111 -3.543 1.00 25.00 C ATOM 867 CG GLU A 57 -7.282 0.005 -3.616 1.00 25.00 C ATOM 868 CD GLU A 57 -8.685 0.534 -3.560 1.00 25.00 C ATOM 869 OE1 GLU A 57 -9.121 1.348 -4.328 1.00 25.00 O ATOM 870 OE2 GLU A 57 -9.385 0.036 -2.588 1.00 25.00 O ATOM 0 H GLU A 57 -4.461 2.638 -2.960 1.00 25.00 H new ATOM 0 HA GLU A 57 -4.727 -0.135 -2.586 1.00 25.00 H new ATOM 0 HB2 GLU A 57 -6.487 1.769 -2.709 1.00 25.00 H new ATOM 0 HB3 GLU A 57 -6.304 1.711 -4.451 1.00 25.00 H new ATOM 0 HG2 GLU A 57 -7.145 -0.558 -4.539 1.00 25.00 H new ATOM 0 HG3 GLU A 57 -7.126 -0.691 -2.792 1.00 25.00 H new ATOM 878 N THR A 58 -3.628 0.632 -5.522 1.00 25.00 N ATOM 879 CA THR A 58 -3.191 0.061 -6.800 1.00 25.00 C ATOM 880 C THR A 58 -2.116 -1.016 -6.631 1.00 25.00 C ATOM 881 O THR A 58 -1.844 -1.775 -7.557 1.00 25.00 O ATOM 882 CB THR A 58 -2.698 1.148 -7.775 1.00 25.00 C ATOM 883 OG1 THR A 58 -1.467 1.706 -7.310 1.00 25.00 O ATOM 884 CG2 THR A 58 -3.740 2.265 -7.894 1.00 25.00 C ATOM 0 H THR A 58 -3.332 1.595 -5.363 1.00 25.00 H new ATOM 0 HA THR A 58 -4.074 -0.416 -7.226 1.00 25.00 H new ATOM 0 HB THR A 58 -2.544 0.689 -8.751 1.00 25.00 H new ATOM 0 HG1 THR A 58 -1.627 2.210 -6.485 1.00 25.00 H new ATOM 0 HG21 THR A 58 -3.380 3.027 -8.586 1.00 25.00 H new ATOM 0 HG22 THR A 58 -4.677 1.851 -8.267 1.00 25.00 H new ATOM 0 HG23 THR A 58 -3.906 2.714 -6.915 1.00 25.00 H new ATOM 892 N TYR A 59 -1.521 -1.092 -5.447 1.00 25.00 N ATOM 893 CA TYR A 59 -0.526 -2.126 -5.149 1.00 25.00 C ATOM 894 C TYR A 59 -1.172 -3.409 -4.623 1.00 25.00 C ATOM 895 O TYR A 59 -0.471 -4.350 -4.250 1.00 25.00 O ATOM 896 CB TYR A 59 0.509 -1.601 -4.152 1.00 25.00 C ATOM 897 CG TYR A 59 1.574 -0.780 -4.836 1.00 25.00 C ATOM 898 CD1 TYR A 59 1.320 0.548 -5.226 1.00 25.00 C ATOM 899 CD2 TYR A 59 2.837 -1.337 -5.131 1.00 25.00 C ATOM 900 CE1 TYR A 59 2.303 1.304 -5.898 1.00 25.00 C ATOM 901 CE2 TYR A 59 3.835 -0.568 -5.796 1.00 25.00 C ATOM 902 CZ TYR A 59 3.550 0.750 -6.168 1.00 25.00 C ATOM 903 OH TYR A 59 4.493 1.522 -6.796 1.00 25.00 O ATOM 0 H TYR A 59 -1.707 -0.452 -4.675 1.00 25.00 H new ATOM 0 HA TYR A 59 -0.024 -2.374 -6.084 1.00 25.00 H new ATOM 0 HB2 TYR A 59 0.011 -0.994 -3.396 1.00 25.00 H new ATOM 0 HB3 TYR A 59 0.973 -2.440 -3.633 1.00 25.00 H new ATOM 0 HD1 TYR A 59 0.361 0.994 -5.008 1.00 25.00 H new ATOM 0 HD2 TYR A 59 3.049 -2.358 -4.849 1.00 25.00 H new ATOM 0 HE1 TYR A 59 2.087 2.317 -6.204 1.00 25.00 H new ATOM 0 HE2 TYR A 59 4.802 -0.998 -6.011 1.00 25.00 H new ATOM 0 HH TYR A 59 4.480 2.426 -6.418 1.00 25.00 H new ATOM 913 N CYS A 60 -2.498 -3.470 -4.644 1.00 25.00 N ATOM 914 CA CYS A 60 -3.213 -4.702 -4.315 1.00 25.00 C ATOM 915 C CYS A 60 -2.791 -5.824 -5.260 1.00 25.00 C ATOM 916 O CYS A 60 -2.483 -5.584 -6.431 1.00 25.00 O ATOM 917 CB CYS A 60 -4.719 -4.499 -4.475 1.00 25.00 C ATOM 918 SG CYS A 60 -5.558 -3.901 -2.977 1.00 25.00 S ATOM 0 H CYS A 60 -3.101 -2.683 -4.885 1.00 25.00 H new ATOM 0 HA CYS A 60 -2.974 -4.963 -3.284 1.00 25.00 H new ATOM 0 HB2 CYS A 60 -4.894 -3.789 -5.283 1.00 25.00 H new ATOM 0 HB3 CYS A 60 -5.171 -5.444 -4.778 1.00 25.00 H new ATOM 923 N ALA A 61 -2.809 -7.053 -4.767 1.00 25.00 N ATOM 924 CA ALA A 61 -2.499 -8.195 -5.610 1.00 25.00 C ATOM 925 C ALA A 61 -3.697 -8.473 -6.521 1.00 25.00 C ATOM 926 O ALA A 61 -4.834 -8.105 -6.216 1.00 25.00 O ATOM 927 CB ALA A 61 -2.158 -9.413 -4.762 1.00 25.00 C ATOM 0 H ALA A 61 -3.032 -7.283 -3.799 1.00 25.00 H new ATOM 0 HA ALA A 61 -1.625 -7.974 -6.223 1.00 25.00 H new ATOM 0 HB1 ALA A 61 -1.929 -10.257 -5.413 1.00 25.00 H new ATOM 0 HB2 ALA A 61 -1.292 -9.191 -4.138 1.00 25.00 H new ATOM 0 HB3 ALA A 61 -3.008 -9.664 -4.128 1.00 25.00 H new ATOM 933 N THR A 62 -3.433 -9.100 -7.654 1.00 25.00 N ATOM 934 CA THR A 62 -4.465 -9.378 -8.623 1.00 25.00 C ATOM 935 C THR A 62 -5.371 -10.512 -8.137 1.00 25.00 C ATOM 936 O THR A 62 -4.901 -11.459 -7.504 1.00 25.00 O ATOM 937 CB THR A 62 -3.838 -9.812 -9.959 1.00 25.00 C ATOM 938 OG1 THR A 62 -2.901 -10.864 -9.715 1.00 25.00 O ATOM 939 CG2 THR A 62 -3.088 -8.658 -10.609 1.00 25.00 C ATOM 0 H THR A 62 -2.504 -9.426 -7.922 1.00 25.00 H new ATOM 0 HA THR A 62 -5.048 -8.467 -8.755 1.00 25.00 H new ATOM 0 HB THR A 62 -4.639 -10.141 -10.621 1.00 25.00 H new ATOM 0 HG1 THR A 62 -2.499 -11.147 -10.563 1.00 25.00 H new ATOM 0 HG21 THR A 62 -2.654 -8.991 -11.552 1.00 25.00 H new ATOM 0 HG22 THR A 62 -3.778 -7.836 -10.798 1.00 25.00 H new ATOM 0 HG23 THR A 62 -2.294 -8.320 -9.944 1.00 25.00 H new ATOM 947 N PRO A 63 -6.670 -10.456 -8.476 1.00 25.00 N ATOM 948 CA PRO A 63 -7.601 -11.550 -8.169 1.00 25.00 C ATOM 949 C PRO A 63 -7.143 -12.894 -8.734 1.00 25.00 C ATOM 950 O PRO A 63 -6.516 -12.950 -9.791 1.00 25.00 O ATOM 951 CB PRO A 63 -8.890 -11.122 -8.882 1.00 25.00 C ATOM 952 CG PRO A 63 -8.792 -9.661 -9.013 1.00 25.00 C ATOM 953 CD PRO A 63 -7.335 -9.365 -9.206 1.00 25.00 C ATOM 0 HA PRO A 63 -7.697 -11.699 -7.093 1.00 25.00 H new ATOM 0 HB2 PRO A 63 -8.977 -11.600 -9.858 1.00 25.00 H new ATOM 0 HB3 PRO A 63 -9.771 -11.407 -8.307 1.00 25.00 H new ATOM 0 HG2 PRO A 63 -9.379 -9.304 -9.859 1.00 25.00 H new ATOM 0 HG3 PRO A 63 -9.178 -9.162 -8.124 1.00 25.00 H new ATOM 0 HD2 PRO A 63 -7.061 -9.361 -10.261 1.00 25.00 H new ATOM 0 HD3 PRO A 63 -7.066 -8.389 -8.803 1.00 25.00 H new ATOM 961 N ALA A 64 -7.509 -13.971 -8.053 1.00 25.00 N ATOM 962 CA ALA A 64 -7.206 -15.322 -8.506 1.00 25.00 C ATOM 963 C ALA A 64 -8.526 -16.035 -8.813 1.00 25.00 C ATOM 964 O ALA A 64 -9.587 -15.621 -8.343 1.00 25.00 O ATOM 965 CB ALA A 64 -6.418 -16.076 -7.424 1.00 25.00 C ATOM 0 H ALA A 64 -8.023 -13.933 -7.173 1.00 25.00 H new ATOM 0 HA ALA A 64 -6.591 -15.290 -9.405 1.00 25.00 H new ATOM 0 HB1 ALA A 64 -6.196 -17.085 -7.772 1.00 25.00 H new ATOM 0 HB2 ALA A 64 -5.486 -15.550 -7.219 1.00 25.00 H new ATOM 0 HB3 ALA A 64 -7.012 -16.129 -6.512 1.00 25.00 H new ATOM 971 N LYS A 65 -8.449 -17.107 -9.589 1.00 25.00 N ATOM 972 CA LYS A 65 -9.621 -17.894 -9.966 1.00 25.00 C ATOM 973 C LYS A 65 -9.165 -19.342 -10.074 1.00 25.00 C ATOM 974 O LYS A 65 -8.013 -19.597 -10.396 1.00 25.00 O ATOM 975 CB LYS A 65 -10.171 -17.383 -11.312 1.00 25.00 C ATOM 976 CG LYS A 65 -11.387 -18.143 -11.874 1.00 25.00 C ATOM 977 CD LYS A 65 -12.648 -18.002 -11.013 1.00 25.00 C ATOM 978 CE LYS A 65 -13.745 -18.902 -11.575 1.00 25.00 C ATOM 979 NZ LYS A 65 -15.038 -18.836 -10.841 1.00 25.00 N ATOM 0 H LYS A 65 -7.573 -17.458 -9.977 1.00 25.00 H new ATOM 0 HA LYS A 65 -10.420 -17.807 -9.230 1.00 25.00 H new ATOM 0 HB2 LYS A 65 -10.444 -16.334 -11.196 1.00 25.00 H new ATOM 0 HB3 LYS A 65 -9.369 -17.424 -12.049 1.00 25.00 H new ATOM 0 HG2 LYS A 65 -11.600 -17.779 -12.879 1.00 25.00 H new ATOM 0 HG3 LYS A 65 -11.135 -19.200 -11.965 1.00 25.00 H new ATOM 0 HD2 LYS A 65 -12.430 -18.276 -9.981 1.00 25.00 H new ATOM 0 HD3 LYS A 65 -12.982 -16.964 -11.004 1.00 25.00 H new ATOM 0 HE2 LYS A 65 -13.920 -18.632 -12.617 1.00 25.00 H new ATOM 0 HE3 LYS A 65 -13.390 -19.933 -11.568 1.00 25.00 H new ATOM 0 HZ1 LYS A 65 -15.724 -19.476 -11.289 1.00 25.00 H new ATOM 0 HZ2 LYS A 65 -14.891 -19.122 -9.852 1.00 25.00 H new ATOM 0 HZ3 LYS A 65 -15.404 -17.863 -10.869 1.00 25.00 H new ATOM 993 N SER A 66 -10.064 -20.273 -9.798 1.00 25.00 N ATOM 994 CA SER A 66 -9.794 -21.696 -9.935 1.00 25.00 C ATOM 995 C SER A 66 -11.133 -22.325 -10.271 1.00 25.00 C ATOM 996 O SER A 66 -12.176 -21.809 -9.859 1.00 25.00 O ATOM 997 CB SER A 66 -9.244 -22.281 -8.632 1.00 25.00 C ATOM 998 OG SER A 66 -8.991 -23.669 -8.770 1.00 25.00 O ATOM 0 H SER A 66 -11.007 -20.062 -9.471 1.00 25.00 H new ATOM 0 HA SER A 66 -9.043 -21.888 -10.702 1.00 25.00 H new ATOM 0 HB2 SER A 66 -8.324 -21.765 -8.356 1.00 25.00 H new ATOM 0 HB3 SER A 66 -9.957 -22.115 -7.824 1.00 25.00 H new ATOM 0 HG SER A 66 -8.639 -24.023 -7.927 1.00 25.00 H new ATOM 1004 N GLU A 67 -11.105 -23.416 -11.046 1.00 25.00 N ATOM 1005 CA GLU A 67 -12.327 -24.134 -11.452 1.00 25.00 C ATOM 1006 C GLU A 67 -12.547 -25.395 -10.611 1.00 25.00 C ATOM 1007 O GLU A 67 -11.564 -26.254 -10.673 1.00 25.00 O ATOM 1008 CB GLU A 67 -12.344 -24.469 -12.966 1.00 25.00 C ATOM 1009 CG GLU A 67 -12.124 -23.217 -13.850 1.00 25.00 C ATOM 1010 CD GLU A 67 -13.098 -22.105 -13.547 1.00 25.00 C ATOM 1011 OE1 GLU A 67 -14.271 -22.355 -13.360 1.00 25.00 O ATOM 1012 OE2 GLU A 67 -12.652 -20.984 -13.468 1.00 25.00 O ATOM 0 H GLU A 67 -10.244 -23.826 -11.409 1.00 25.00 H new ATOM 0 HA GLU A 67 -13.158 -23.454 -11.265 1.00 25.00 H new ATOM 0 HB2 GLU A 67 -11.568 -25.204 -13.182 1.00 25.00 H new ATOM 0 HB3 GLU A 67 -13.298 -24.929 -13.223 1.00 25.00 H new ATOM 0 HG2 GLU A 67 -11.107 -22.851 -13.707 1.00 25.00 H new ATOM 0 HG3 GLU A 67 -12.217 -23.498 -14.899 1.00 25.00 H new TER 1019 GLU A 67