USER MOD reduce.3.24.130724 H: found=0, std=0, add=520, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 520 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 52 LYS NZ :NH3+ -151:sc= -0.0381 (180deg=-0.415) USER MOD Set 1.2: A 54 LYS NZ :NH3+ -157:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.433 X(o=-0.43,f=-0.45) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 152:sc= 0.00944 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.17 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 22:sc= 0.612 USER MOD Single : A 34 LYS NZ :NH3+ -112:sc=-0.00836 (180deg=-0.233) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.401 X(o=-0.4,f=-0.38) USER MOD Single : A 57 LYS NZ :NH3+ -155:sc= -0.0641 (180deg=-0.45) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 6 -0.112 -0.403 0.475 1.00 10.24 N ATOM 2 CA TYR A 6 0.650 -0.254 -0.759 1.00 74.20 C ATOM 3 C TYR A 6 0.625 -1.544 -1.573 1.00 74.22 C ATOM 4 O TYR A 6 0.077 -2.556 -1.136 1.00 13.31 O ATOM 5 CB TYR A 6 2.095 0.137 -0.447 1.00 41.12 C ATOM 6 CG TYR A 6 2.215 1.370 0.420 1.00 31.33 C ATOM 7 CD1 TYR A 6 1.344 2.441 0.263 1.00 42.11 C ATOM 8 CD2 TYR A 6 3.199 1.464 1.396 1.00 21.44 C ATOM 9 CE1 TYR A 6 1.450 3.570 1.053 1.00 62.34 C ATOM 10 CE2 TYR A 6 3.312 2.588 2.192 1.00 74.54 C ATOM 11 CZ TYR A 6 2.435 3.638 2.016 1.00 61.12 C ATOM 12 OH TYR A 6 2.545 4.760 2.805 1.00 72.10 O ATOM 0 HA TYR A 6 0.186 0.536 -1.349 1.00 74.20 H new ATOM 0 HB2 TYR A 6 2.589 -0.697 0.052 1.00 41.12 H new ATOM 0 HB3 TYR A 6 2.626 0.308 -1.383 1.00 41.12 H new ATOM 0 HD1 TYR A 6 0.571 2.390 -0.489 1.00 42.11 H new ATOM 0 HD2 TYR A 6 3.888 0.644 1.535 1.00 21.44 H new ATOM 0 HE1 TYR A 6 0.765 4.394 0.917 1.00 62.34 H new ATOM 0 HE2 TYR A 6 4.082 2.644 2.947 1.00 74.54 H new ATOM 0 HH TYR A 6 3.289 4.647 3.433 1.00 72.10 H new ATOM 22 N GLN A 7 1.223 -1.499 -2.759 1.00 74.24 N ATOM 23 CA GLN A 7 1.269 -2.664 -3.635 1.00 42.14 C ATOM 24 C GLN A 7 1.640 -3.919 -2.853 1.00 32.32 C ATOM 25 O GLN A 7 1.830 -3.871 -1.637 1.00 73.43 O ATOM 26 CB GLN A 7 2.275 -2.438 -4.766 1.00 34.00 C ATOM 27 CG GLN A 7 1.706 -1.656 -5.939 1.00 12.54 C ATOM 28 CD GLN A 7 2.587 -1.727 -7.170 1.00 73.23 C ATOM 29 OE1 GLN A 7 3.724 -1.256 -7.162 1.00 42.04 O ATOM 30 NE2 GLN A 7 2.065 -2.319 -8.238 1.00 74.12 N ATOM 0 H GLN A 7 1.682 -0.669 -3.135 1.00 74.24 H new ATOM 0 HA GLN A 7 0.276 -2.805 -4.063 1.00 42.14 H new ATOM 0 HB2 GLN A 7 3.140 -1.906 -4.371 1.00 34.00 H new ATOM 0 HB3 GLN A 7 2.631 -3.404 -5.123 1.00 34.00 H new ATOM 0 HG2 GLN A 7 0.716 -2.042 -6.182 1.00 12.54 H new ATOM 0 HG3 GLN A 7 1.578 -0.613 -5.648 1.00 12.54 H new ATOM 0 HE21 GLN A 7 1.118 -2.696 -8.200 1.00 74.12 H new ATOM 0 HE22 GLN A 7 2.611 -2.397 -9.096 1.00 74.12 H new ATOM 39 N ASP A 8 1.741 -5.041 -3.557 1.00 75.10 N ATOM 40 CA ASP A 8 2.089 -6.310 -2.928 1.00 41.13 C ATOM 41 C ASP A 8 3.031 -6.091 -1.749 1.00 24.13 C ATOM 42 O ASP A 8 2.921 -6.761 -0.722 1.00 64.24 O ATOM 43 CB ASP A 8 2.738 -7.248 -3.948 1.00 14.41 C ATOM 44 CG ASP A 8 1.737 -7.801 -4.944 1.00 2.23 C ATOM 45 OD1 ASP A 8 0.563 -7.989 -4.563 1.00 74.01 O ATOM 46 OD2 ASP A 8 2.129 -8.045 -6.104 1.00 52.20 O ATOM 0 H ASP A 8 1.587 -5.098 -4.564 1.00 75.10 H new ATOM 0 HA ASP A 8 1.172 -6.768 -2.557 1.00 41.13 H new ATOM 0 HB2 ASP A 8 3.521 -6.712 -4.484 1.00 14.41 H new ATOM 0 HB3 ASP A 8 3.219 -8.074 -3.424 1.00 14.41 H new ATOM 51 N GLN A 9 3.957 -5.150 -1.904 1.00 61.11 N ATOM 52 CA GLN A 9 4.920 -4.845 -0.852 1.00 55.11 C ATOM 53 C GLN A 9 4.233 -4.766 0.508 1.00 40.25 C ATOM 54 O GLN A 9 4.693 -5.362 1.480 1.00 33.55 O ATOM 55 CB GLN A 9 5.635 -3.527 -1.153 1.00 10.21 C ATOM 56 CG GLN A 9 6.405 -2.968 0.033 1.00 60.12 C ATOM 57 CD GLN A 9 7.493 -3.906 0.516 1.00 23.23 C ATOM 58 OE1 GLN A 9 8.129 -4.600 -0.278 1.00 32.20 O ATOM 59 NE2 GLN A 9 7.714 -3.932 1.825 1.00 23.24 N ATOM 0 H GLN A 9 4.061 -4.586 -2.747 1.00 61.11 H new ATOM 0 HA GLN A 9 5.655 -5.650 -0.821 1.00 55.11 H new ATOM 0 HB2 GLN A 9 6.324 -3.678 -1.984 1.00 10.21 H new ATOM 0 HB3 GLN A 9 4.900 -2.791 -1.478 1.00 10.21 H new ATOM 0 HG2 GLN A 9 6.851 -2.013 -0.245 1.00 60.12 H new ATOM 0 HG3 GLN A 9 5.712 -2.770 0.851 1.00 60.12 H new ATOM 0 HE21 GLN A 9 7.163 -3.340 2.447 1.00 23.24 H new ATOM 0 HE22 GLN A 9 8.434 -4.544 2.209 1.00 23.24 H new ATOM 68 N GLU A 10 3.131 -4.025 0.566 1.00 13.02 N ATOM 69 CA GLU A 10 2.382 -3.868 1.808 1.00 43.53 C ATOM 70 C GLU A 10 1.577 -5.125 2.121 1.00 73.24 C ATOM 71 O GLU A 10 1.468 -5.533 3.277 1.00 41.33 O ATOM 72 CB GLU A 10 1.448 -2.660 1.716 1.00 55.40 C ATOM 73 CG GLU A 10 1.748 -1.578 2.740 1.00 32.45 C ATOM 74 CD GLU A 10 0.599 -1.353 3.705 1.00 64.41 C ATOM 75 OE1 GLU A 10 -0.552 -1.228 3.238 1.00 1.34 O ATOM 76 OE2 GLU A 10 0.853 -1.303 4.927 1.00 71.42 O ATOM 0 H GLU A 10 2.737 -3.525 -0.231 1.00 13.02 H new ATOM 0 HA GLU A 10 3.096 -3.706 2.615 1.00 43.53 H new ATOM 0 HB2 GLU A 10 1.519 -2.232 0.716 1.00 55.40 H new ATOM 0 HB3 GLU A 10 0.419 -2.996 1.846 1.00 55.40 H new ATOM 0 HG2 GLU A 10 2.641 -1.852 3.302 1.00 32.45 H new ATOM 0 HG3 GLU A 10 1.971 -0.645 2.222 1.00 32.45 H new ATOM 83 N GLN A 11 1.014 -5.734 1.082 1.00 70.12 N ATOM 84 CA GLN A 11 0.217 -6.944 1.246 1.00 63.22 C ATOM 85 C GLN A 11 1.049 -8.064 1.863 1.00 40.04 C ATOM 86 O GLN A 11 0.520 -8.936 2.552 1.00 12.45 O ATOM 87 CB GLN A 11 -0.347 -7.395 -0.102 1.00 60.45 C ATOM 88 CG GLN A 11 -1.004 -6.275 -0.893 1.00 4.02 C ATOM 89 CD GLN A 11 -1.847 -6.789 -2.043 1.00 13.33 C ATOM 90 OE1 GLN A 11 -1.693 -7.930 -2.480 1.00 13.44 O ATOM 91 NE2 GLN A 11 -2.746 -5.947 -2.540 1.00 33.22 N ATOM 0 H GLN A 11 1.095 -5.409 0.118 1.00 70.12 H new ATOM 0 HA GLN A 11 -0.609 -6.716 1.920 1.00 63.22 H new ATOM 0 HB2 GLN A 11 0.458 -7.825 -0.698 1.00 60.45 H new ATOM 0 HB3 GLN A 11 -1.077 -8.187 0.066 1.00 60.45 H new ATOM 0 HG2 GLN A 11 -1.630 -5.683 -0.225 1.00 4.02 H new ATOM 0 HG3 GLN A 11 -0.233 -5.609 -1.282 1.00 4.02 H new ATOM 0 HE21 GLN A 11 -2.840 -5.010 -2.147 1.00 33.22 H new ATOM 0 HE22 GLN A 11 -3.343 -6.237 -3.315 1.00 33.22 H new ATOM 100 N ARG A 12 2.353 -8.034 1.609 1.00 23.12 N ATOM 101 CA ARG A 12 3.258 -9.048 2.138 1.00 12.44 C ATOM 102 C ARG A 12 3.556 -8.793 3.613 1.00 23.31 C ATOM 103 O ARG A 12 3.296 -9.644 4.465 1.00 52.33 O ATOM 104 CB ARG A 12 4.562 -9.065 1.339 1.00 71.42 C ATOM 105 CG ARG A 12 5.322 -10.378 1.442 1.00 12.31 C ATOM 106 CD ARG A 12 4.691 -11.457 0.576 1.00 14.33 C ATOM 107 NE ARG A 12 5.574 -12.607 0.405 1.00 73.13 N ATOM 108 CZ ARG A 12 5.233 -13.702 -0.266 1.00 13.20 C ATOM 109 NH1 ARG A 12 4.034 -13.794 -0.826 1.00 23.15 N ATOM 110 NH2 ARG A 12 6.092 -14.707 -0.378 1.00 54.05 N ATOM 0 H ARG A 12 2.807 -7.319 1.040 1.00 23.12 H new ATOM 0 HA ARG A 12 2.771 -10.019 2.045 1.00 12.44 H new ATOM 0 HB2 ARG A 12 4.339 -8.865 0.291 1.00 71.42 H new ATOM 0 HB3 ARG A 12 5.203 -8.255 1.688 1.00 71.42 H new ATOM 0 HG2 ARG A 12 6.357 -10.225 1.138 1.00 12.31 H new ATOM 0 HG3 ARG A 12 5.341 -10.708 2.481 1.00 12.31 H new ATOM 0 HD2 ARG A 12 3.754 -11.783 1.028 1.00 14.33 H new ATOM 0 HD3 ARG A 12 4.445 -11.040 -0.401 1.00 14.33 H new ATOM 0 HE ARG A 12 6.503 -12.568 0.823 1.00 73.13 H new ATOM 0 HH11 ARG A 12 3.371 -13.023 -0.742 1.00 23.15 H new ATOM 0 HH12 ARG A 12 3.775 -14.636 -1.341 1.00 23.15 H new ATOM 0 HH21 ARG A 12 7.015 -14.639 0.051 1.00 54.05 H new ATOM 0 HH22 ARG A 12 5.829 -15.547 -0.893 1.00 54.05 H new ATOM 124 N ILE A 13 4.104 -7.619 3.906 1.00 2.05 N ATOM 125 CA ILE A 13 4.437 -7.253 5.278 1.00 63.24 C ATOM 126 C ILE A 13 3.199 -7.269 6.167 1.00 53.50 C ATOM 127 O ILE A 13 3.268 -7.634 7.341 1.00 25.22 O ATOM 128 CB ILE A 13 5.087 -5.859 5.346 1.00 4.31 C ATOM 129 CG1 ILE A 13 4.186 -4.818 4.678 1.00 31.33 C ATOM 130 CG2 ILE A 13 6.459 -5.881 4.687 1.00 15.31 C ATOM 131 CD1 ILE A 13 4.777 -3.426 4.665 1.00 62.13 C ATOM 0 H ILE A 13 4.327 -6.905 3.213 1.00 2.05 H new ATOM 0 HA ILE A 13 5.149 -7.995 5.639 1.00 63.24 H new ATOM 0 HB ILE A 13 5.213 -5.584 6.393 1.00 4.31 H new ATOM 0 HG12 ILE A 13 3.985 -5.128 3.653 1.00 31.33 H new ATOM 0 HG13 ILE A 13 3.228 -4.792 5.197 1.00 31.33 H new ATOM 0 HG21 ILE A 13 6.906 -4.888 4.743 1.00 15.31 H new ATOM 0 HG22 ILE A 13 7.099 -6.597 5.203 1.00 15.31 H new ATOM 0 HG23 ILE A 13 6.356 -6.174 3.642 1.00 15.31 H new ATOM 0 HD11 ILE A 13 4.084 -2.741 4.176 1.00 62.13 H new ATOM 0 HD12 ILE A 13 4.952 -3.096 5.689 1.00 62.13 H new ATOM 0 HD13 ILE A 13 5.721 -3.437 4.120 1.00 62.13 H new ATOM 143 N LEU A 14 2.065 -6.871 5.600 1.00 41.01 N ATOM 144 CA LEU A 14 0.809 -6.841 6.341 1.00 53.44 C ATOM 145 C LEU A 14 0.376 -8.249 6.737 1.00 52.53 C ATOM 146 O LEU A 14 0.045 -8.506 7.894 1.00 14.33 O ATOM 147 CB LEU A 14 -0.284 -6.176 5.502 1.00 14.52 C ATOM 148 CG LEU A 14 -0.251 -4.648 5.445 1.00 4.13 C ATOM 149 CD1 LEU A 14 -1.284 -4.128 4.458 1.00 45.52 C ATOM 150 CD2 LEU A 14 -0.487 -4.057 6.828 1.00 64.33 C ATOM 0 H LEU A 14 1.990 -6.565 4.630 1.00 41.01 H new ATOM 0 HA LEU A 14 0.965 -6.260 7.250 1.00 53.44 H new ATOM 0 HB2 LEU A 14 -0.216 -6.559 4.484 1.00 14.52 H new ATOM 0 HB3 LEU A 14 -1.253 -6.484 5.894 1.00 14.52 H new ATOM 0 HG LEU A 14 0.736 -4.338 5.103 1.00 4.13 H new ATOM 0 HD11 LEU A 14 -1.246 -3.039 4.431 1.00 45.52 H new ATOM 0 HD12 LEU A 14 -1.070 -4.523 3.465 1.00 45.52 H new ATOM 0 HD13 LEU A 14 -2.278 -4.448 4.769 1.00 45.52 H new ATOM 0 HD21 LEU A 14 -0.460 -2.969 6.768 1.00 64.33 H new ATOM 0 HD22 LEU A 14 -1.461 -4.376 7.199 1.00 64.33 H new ATOM 0 HD23 LEU A 14 0.291 -4.402 7.509 1.00 64.33 H new ATOM 162 N LYS A 15 0.383 -9.158 5.768 1.00 33.43 N ATOM 163 CA LYS A 15 -0.006 -10.542 6.015 1.00 5.01 C ATOM 164 C LYS A 15 1.094 -11.291 6.762 1.00 13.52 C ATOM 165 O LYS A 15 0.863 -12.370 7.308 1.00 50.12 O ATOM 166 CB LYS A 15 -0.312 -11.251 4.694 1.00 54.52 C ATOM 167 CG LYS A 15 -1.066 -12.558 4.866 1.00 70.05 C ATOM 168 CD LYS A 15 -2.564 -12.328 4.980 1.00 44.34 C ATOM 169 CE LYS A 15 -3.333 -13.640 4.957 1.00 3.33 C ATOM 170 NZ LYS A 15 -4.793 -13.424 4.759 1.00 3.54 N ATOM 0 H LYS A 15 0.654 -8.962 4.804 1.00 33.43 H new ATOM 0 HA LYS A 15 -0.903 -10.536 6.634 1.00 5.01 H new ATOM 0 HB2 LYS A 15 -0.897 -10.584 4.061 1.00 54.52 H new ATOM 0 HB3 LYS A 15 0.624 -11.447 4.171 1.00 54.52 H new ATOM 0 HG2 LYS A 15 -0.861 -13.211 4.018 1.00 70.05 H new ATOM 0 HG3 LYS A 15 -0.707 -13.071 5.758 1.00 70.05 H new ATOM 0 HD2 LYS A 15 -2.782 -11.794 5.905 1.00 44.34 H new ATOM 0 HD3 LYS A 15 -2.899 -11.694 4.159 1.00 44.34 H new ATOM 0 HE2 LYS A 15 -2.948 -14.273 4.157 1.00 3.33 H new ATOM 0 HE3 LYS A 15 -3.169 -14.174 5.893 1.00 3.33 H new ATOM 0 HZ1 LYS A 15 -5.282 -14.342 4.749 1.00 3.54 H new ATOM 0 HZ2 LYS A 15 -5.166 -12.841 5.536 1.00 3.54 H new ATOM 0 HZ3 LYS A 15 -4.952 -12.937 3.854 1.00 3.54 H new ATOM 184 N PHE A 16 2.289 -10.710 6.784 1.00 31.11 N ATOM 185 CA PHE A 16 3.424 -11.322 7.465 1.00 33.41 C ATOM 186 C PHE A 16 3.226 -11.302 8.978 1.00 50.40 C ATOM 187 O PHE A 16 3.124 -12.350 9.617 1.00 41.21 O ATOM 188 CB PHE A 16 4.719 -10.595 7.099 1.00 52.44 C ATOM 189 CG PHE A 16 5.862 -10.903 8.023 1.00 60.44 C ATOM 190 CD1 PHE A 16 6.287 -12.209 8.208 1.00 34.24 C ATOM 191 CD2 PHE A 16 6.512 -9.888 8.705 1.00 44.11 C ATOM 192 CE1 PHE A 16 7.338 -12.496 9.059 1.00 52.14 C ATOM 193 CE2 PHE A 16 7.565 -10.169 9.556 1.00 15.43 C ATOM 194 CZ PHE A 16 7.978 -11.474 9.732 1.00 23.44 C ATOM 0 H PHE A 16 2.496 -9.816 6.338 1.00 31.11 H new ATOM 0 HA PHE A 16 3.494 -12.360 7.139 1.00 33.41 H new ATOM 0 HB2 PHE A 16 5.002 -10.865 6.082 1.00 52.44 H new ATOM 0 HB3 PHE A 16 4.537 -9.520 7.105 1.00 52.44 H new ATOM 0 HD1 PHE A 16 5.792 -13.011 7.682 1.00 34.24 H new ATOM 0 HD2 PHE A 16 6.193 -8.865 8.571 1.00 44.11 H new ATOM 0 HE1 PHE A 16 7.658 -13.518 9.197 1.00 52.14 H new ATOM 0 HE2 PHE A 16 8.064 -9.368 10.082 1.00 15.43 H new ATOM 0 HZ PHE A 16 8.801 -11.696 10.395 1.00 23.44 H new ATOM 204 N LEU A 17 3.173 -10.101 9.545 1.00 22.51 N ATOM 205 CA LEU A 17 2.988 -9.942 10.983 1.00 22.33 C ATOM 206 C LEU A 17 1.566 -10.310 11.393 1.00 13.33 C ATOM 207 O LEU A 17 1.293 -10.559 12.567 1.00 2.21 O ATOM 208 CB LEU A 17 3.296 -8.503 11.401 1.00 70.31 C ATOM 209 CG LEU A 17 2.102 -7.550 11.454 1.00 13.14 C ATOM 210 CD1 LEU A 17 1.303 -7.622 10.162 1.00 12.13 C ATOM 211 CD2 LEU A 17 1.216 -7.871 12.650 1.00 42.13 C ATOM 0 H LEU A 17 3.256 -9.224 9.031 1.00 22.51 H new ATOM 0 HA LEU A 17 3.678 -10.616 11.490 1.00 22.33 H new ATOM 0 HB2 LEU A 17 3.763 -8.524 12.386 1.00 70.31 H new ATOM 0 HB3 LEU A 17 4.031 -8.094 10.708 1.00 70.31 H new ATOM 0 HG LEU A 17 2.478 -6.533 11.568 1.00 13.14 H new ATOM 0 HD11 LEU A 17 0.457 -6.937 10.219 1.00 12.13 H new ATOM 0 HD12 LEU A 17 1.941 -7.342 9.324 1.00 12.13 H new ATOM 0 HD13 LEU A 17 0.937 -8.638 10.017 1.00 12.13 H new ATOM 0 HD21 LEU A 17 0.371 -7.183 12.672 1.00 42.13 H new ATOM 0 HD22 LEU A 17 0.849 -8.894 12.567 1.00 42.13 H new ATOM 0 HD23 LEU A 17 1.793 -7.766 13.569 1.00 42.13 H new ATOM 223 N GLU A 18 0.664 -10.343 10.417 1.00 12.02 N ATOM 224 CA GLU A 18 -0.730 -10.682 10.678 1.00 54.44 C ATOM 225 C GLU A 18 -0.880 -12.168 10.989 1.00 53.01 C ATOM 226 O GLU A 18 -1.639 -12.552 11.878 1.00 23.43 O ATOM 227 CB GLU A 18 -1.601 -10.311 9.476 1.00 55.25 C ATOM 228 CG GLU A 18 -2.221 -8.927 9.576 1.00 4.14 C ATOM 229 CD GLU A 18 -3.670 -8.967 10.019 1.00 33.23 C ATOM 230 OE1 GLU A 18 -4.062 -9.955 10.675 1.00 33.30 O ATOM 231 OE2 GLU A 18 -4.412 -8.012 9.710 1.00 15.25 O ATOM 0 H GLU A 18 0.873 -10.139 9.440 1.00 12.02 H new ATOM 0 HA GLU A 18 -1.059 -10.112 11.547 1.00 54.44 H new ATOM 0 HB2 GLU A 18 -0.997 -10.364 8.570 1.00 55.25 H new ATOM 0 HB3 GLU A 18 -2.396 -11.049 9.373 1.00 55.25 H new ATOM 0 HG2 GLU A 18 -1.646 -8.326 10.280 1.00 4.14 H new ATOM 0 HG3 GLU A 18 -2.155 -8.433 8.607 1.00 4.14 H new ATOM 238 N GLU A 19 -0.152 -12.998 10.249 1.00 63.00 N ATOM 239 CA GLU A 19 -0.205 -14.442 10.445 1.00 1.02 C ATOM 240 C GLU A 19 0.236 -14.816 11.858 1.00 55.33 C ATOM 241 O GLU A 19 -0.475 -15.519 12.576 1.00 35.52 O ATOM 242 CB GLU A 19 0.681 -15.151 9.419 1.00 75.54 C ATOM 243 CG GLU A 19 0.587 -16.667 9.478 1.00 4.14 C ATOM 244 CD GLU A 19 1.601 -17.350 8.581 1.00 43.40 C ATOM 245 OE1 GLU A 19 2.106 -16.692 7.647 1.00 0.24 O ATOM 246 OE2 GLU A 19 1.890 -18.542 8.813 1.00 31.41 O ATOM 0 H GLU A 19 0.481 -12.696 9.509 1.00 63.00 H new ATOM 0 HA GLU A 19 -1.237 -14.764 10.308 1.00 1.02 H new ATOM 0 HB2 GLU A 19 0.404 -14.817 8.419 1.00 75.54 H new ATOM 0 HB3 GLU A 19 1.717 -14.853 9.579 1.00 75.54 H new ATOM 0 HG2 GLU A 19 0.737 -16.997 10.506 1.00 4.14 H new ATOM 0 HG3 GLU A 19 -0.417 -16.977 9.187 1.00 4.14 H new ATOM 253 N LEU A 20 1.413 -14.340 12.249 1.00 74.30 N ATOM 254 CA LEU A 20 1.950 -14.624 13.575 1.00 33.13 C ATOM 255 C LEU A 20 1.093 -13.977 14.659 1.00 24.44 C ATOM 256 O LEU A 20 0.925 -14.532 15.745 1.00 51.43 O ATOM 257 CB LEU A 20 3.391 -14.123 13.681 1.00 21.04 C ATOM 258 CG LEU A 20 3.564 -12.623 13.919 1.00 3.52 C ATOM 259 CD1 LEU A 20 3.590 -12.318 15.409 1.00 43.31 C ATOM 260 CD2 LEU A 20 4.834 -12.119 13.248 1.00 74.13 C ATOM 0 H LEU A 20 2.013 -13.756 11.667 1.00 74.30 H new ATOM 0 HA LEU A 20 1.936 -15.704 13.723 1.00 33.13 H new ATOM 0 HB2 LEU A 20 3.882 -14.658 14.494 1.00 21.04 H new ATOM 0 HB3 LEU A 20 3.915 -14.388 12.763 1.00 21.04 H new ATOM 0 HG LEU A 20 2.713 -12.105 13.477 1.00 3.52 H new ATOM 0 HD11 LEU A 20 3.714 -11.245 15.559 1.00 43.31 H new ATOM 0 HD12 LEU A 20 2.654 -12.642 15.863 1.00 43.31 H new ATOM 0 HD13 LEU A 20 4.421 -12.848 15.874 1.00 43.31 H new ATOM 0 HD21 LEU A 20 4.941 -11.049 13.428 1.00 74.13 H new ATOM 0 HD22 LEU A 20 5.696 -12.644 13.660 1.00 74.13 H new ATOM 0 HD23 LEU A 20 4.776 -12.302 12.175 1.00 74.13 H new ATOM 272 N GLY A 21 0.552 -12.801 14.356 1.00 24.21 N ATOM 273 CA GLY A 21 -0.282 -12.099 15.314 1.00 61.30 C ATOM 274 C GLY A 21 -0.437 -10.629 14.980 1.00 42.10 C ATOM 275 O GLY A 21 0.543 -9.885 14.956 1.00 22.32 O ATOM 0 H GLY A 21 0.676 -12.322 13.464 1.00 24.21 H new ATOM 0 HA2 GLY A 21 -1.266 -12.567 15.346 1.00 61.30 H new ATOM 0 HA3 GLY A 21 0.151 -12.199 16.309 1.00 61.30 H new ATOM 279 N GLU A 22 -1.671 -10.210 14.720 1.00 52.52 N ATOM 280 CA GLU A 22 -1.949 -8.818 14.383 1.00 75.41 C ATOM 281 C GLU A 22 -1.595 -7.896 15.545 1.00 10.45 C ATOM 282 O GLU A 22 -1.969 -8.149 16.690 1.00 64.42 O ATOM 283 CB GLU A 22 -3.424 -8.645 14.011 1.00 23.53 C ATOM 284 CG GLU A 22 -4.382 -9.074 15.110 1.00 54.25 C ATOM 285 CD GLU A 22 -5.794 -9.291 14.600 1.00 50.42 C ATOM 286 OE1 GLU A 22 -6.354 -8.358 13.986 1.00 24.22 O ATOM 287 OE2 GLU A 22 -6.339 -10.394 14.815 1.00 42.22 O ATOM 0 H GLU A 22 -2.493 -10.813 14.736 1.00 52.52 H new ATOM 0 HA GLU A 22 -1.331 -8.548 13.526 1.00 75.41 H new ATOM 0 HB2 GLU A 22 -3.609 -7.599 13.767 1.00 23.53 H new ATOM 0 HB3 GLU A 22 -3.634 -9.223 13.111 1.00 23.53 H new ATOM 0 HG2 GLU A 22 -4.018 -9.995 15.565 1.00 54.25 H new ATOM 0 HG3 GLU A 22 -4.395 -8.315 15.893 1.00 54.25 H new ATOM 294 N GLY A 23 -0.870 -6.823 15.242 1.00 11.14 N ATOM 295 CA GLY A 23 -0.476 -5.879 16.272 1.00 53.23 C ATOM 296 C GLY A 23 0.641 -6.409 17.148 1.00 33.33 C ATOM 297 O GLY A 23 0.815 -5.964 18.283 1.00 44.43 O ATOM 0 H GLY A 23 -0.549 -6.591 14.302 1.00 11.14 H new ATOM 0 HA2 GLY A 23 -0.156 -4.948 15.804 1.00 53.23 H new ATOM 0 HA3 GLY A 23 -1.340 -5.643 16.893 1.00 53.23 H new ATOM 301 N LYS A 24 1.399 -7.366 16.623 1.00 1.24 N ATOM 302 CA LYS A 24 2.505 -7.959 17.365 1.00 24.20 C ATOM 303 C LYS A 24 3.842 -7.404 16.885 1.00 44.12 C ATOM 304 O LYS A 24 3.886 -6.489 16.062 1.00 32.45 O ATOM 305 CB LYS A 24 2.489 -9.482 17.213 1.00 4.13 C ATOM 306 CG LYS A 24 1.235 -10.135 17.766 1.00 34.21 C ATOM 307 CD LYS A 24 1.073 -9.863 19.252 1.00 31.33 C ATOM 308 CE LYS A 24 2.240 -10.423 20.052 1.00 73.05 C ATOM 309 NZ LYS A 24 1.892 -10.604 21.488 1.00 11.12 N ATOM 0 H LYS A 24 1.267 -7.747 15.686 1.00 1.24 H new ATOM 0 HA LYS A 24 2.382 -7.703 18.417 1.00 24.20 H new ATOM 0 HB2 LYS A 24 2.584 -9.734 16.157 1.00 4.13 H new ATOM 0 HB3 LYS A 24 3.359 -9.899 17.720 1.00 4.13 H new ATOM 0 HG2 LYS A 24 0.363 -9.762 17.230 1.00 34.21 H new ATOM 0 HG3 LYS A 24 1.278 -11.211 17.595 1.00 34.21 H new ATOM 0 HD2 LYS A 24 0.997 -8.789 19.420 1.00 31.33 H new ATOM 0 HD3 LYS A 24 0.142 -10.307 19.605 1.00 31.33 H new ATOM 0 HE2 LYS A 24 2.544 -11.380 19.629 1.00 73.05 H new ATOM 0 HE3 LYS A 24 3.094 -9.751 19.967 1.00 73.05 H new ATOM 0 HZ1 LYS A 24 2.713 -10.987 21.999 1.00 11.12 H new ATOM 0 HZ2 LYS A 24 1.626 -9.686 21.899 1.00 11.12 H new ATOM 0 HZ3 LYS A 24 1.093 -11.265 21.571 1.00 11.12 H new ATOM 323 N ALA A 25 4.931 -7.964 17.403 1.00 52.35 N ATOM 324 CA ALA A 25 6.269 -7.527 17.024 1.00 53.45 C ATOM 325 C ALA A 25 6.948 -8.554 16.125 1.00 61.31 C ATOM 326 O ALA A 25 6.391 -9.616 15.846 1.00 34.51 O ATOM 327 CB ALA A 25 7.111 -7.269 18.264 1.00 11.42 C ATOM 0 H ALA A 25 4.912 -8.721 18.086 1.00 52.35 H new ATOM 0 HA ALA A 25 6.175 -6.597 16.462 1.00 53.45 H new ATOM 0 HB1 ALA A 25 8.108 -6.943 17.966 1.00 11.42 H new ATOM 0 HB2 ALA A 25 6.641 -6.493 18.868 1.00 11.42 H new ATOM 0 HB3 ALA A 25 7.189 -8.186 18.848 1.00 11.42 H new ATOM 333 N THR A 26 8.156 -8.232 15.673 1.00 41.12 N ATOM 334 CA THR A 26 8.911 -9.126 14.804 1.00 32.21 C ATOM 335 C THR A 26 10.412 -8.921 14.975 1.00 73.52 C ATOM 336 O THR A 26 10.849 -7.994 15.657 1.00 22.43 O ATOM 337 CB THR A 26 8.541 -8.916 13.324 1.00 54.03 C ATOM 338 OG1 THR A 26 9.145 -9.934 12.518 1.00 34.43 O ATOM 339 CG2 THR A 26 8.994 -7.546 12.842 1.00 72.11 C ATOM 0 H THR A 26 8.633 -7.358 15.895 1.00 41.12 H new ATOM 0 HA THR A 26 8.651 -10.144 15.095 1.00 32.21 H new ATOM 0 HB THR A 26 7.457 -8.976 13.232 1.00 54.03 H new ATOM 0 HG1 THR A 26 8.597 -10.088 11.720 1.00 34.43 H new ATOM 0 HG21 THR A 26 8.722 -7.421 11.794 1.00 72.11 H new ATOM 0 HG22 THR A 26 8.510 -6.772 13.438 1.00 72.11 H new ATOM 0 HG23 THR A 26 10.076 -7.462 12.948 1.00 72.11 H new ATOM 347 N THR A 27 11.198 -9.792 14.350 1.00 61.50 N ATOM 348 CA THR A 27 12.651 -9.707 14.433 1.00 34.43 C ATOM 349 C THR A 27 13.291 -9.874 13.060 1.00 72.31 C ATOM 350 O THR A 27 12.672 -10.402 12.136 1.00 22.24 O ATOM 351 CB THR A 27 13.222 -10.774 15.386 1.00 1.15 C ATOM 352 OG1 THR A 27 13.179 -12.062 14.763 1.00 71.13 O ATOM 353 CG2 THR A 27 12.439 -10.810 16.690 1.00 1.33 C ATOM 0 H THR A 27 10.853 -10.565 13.781 1.00 61.50 H new ATOM 0 HA THR A 27 12.888 -8.717 14.823 1.00 34.43 H new ATOM 0 HB THR A 27 14.257 -10.513 15.608 1.00 1.15 H new ATOM 0 HG1 THR A 27 13.545 -12.734 15.375 1.00 71.13 H new ATOM 0 HG21 THR A 27 12.861 -11.571 17.347 1.00 1.33 H new ATOM 0 HG22 THR A 27 12.499 -9.837 17.177 1.00 1.33 H new ATOM 0 HG23 THR A 27 11.396 -11.048 16.482 1.00 1.33 H new ATOM 361 N ALA A 28 14.534 -9.421 12.933 1.00 73.44 N ATOM 362 CA ALA A 28 15.259 -9.523 11.672 1.00 34.31 C ATOM 363 C ALA A 28 15.213 -10.946 11.126 1.00 32.41 C ATOM 364 O ALA A 28 14.924 -11.161 9.948 1.00 25.23 O ATOM 365 CB ALA A 28 16.700 -9.072 11.854 1.00 1.03 C ATOM 0 H ALA A 28 15.060 -8.980 13.688 1.00 73.44 H new ATOM 0 HA ALA A 28 14.774 -8.868 10.948 1.00 34.31 H new ATOM 0 HB1 ALA A 28 17.229 -9.153 10.905 1.00 1.03 H new ATOM 0 HB2 ALA A 28 16.717 -8.036 12.191 1.00 1.03 H new ATOM 0 HB3 ALA A 28 17.188 -9.703 12.597 1.00 1.03 H new ATOM 371 N HIS A 29 15.500 -11.916 11.989 1.00 34.00 N ATOM 372 CA HIS A 29 15.491 -13.320 11.592 1.00 2.44 C ATOM 373 C HIS A 29 14.090 -13.758 11.176 1.00 64.01 C ATOM 374 O HIS A 29 13.929 -14.704 10.404 1.00 2.32 O ATOM 375 CB HIS A 29 15.994 -14.198 12.738 1.00 35.34 C ATOM 376 CG HIS A 29 16.646 -15.466 12.280 1.00 72.15 C ATOM 377 ND1 HIS A 29 17.928 -15.513 11.776 1.00 44.25 N ATOM 378 CD2 HIS A 29 16.186 -16.739 12.252 1.00 12.22 C ATOM 379 CE1 HIS A 29 18.229 -16.759 11.456 1.00 34.14 C ATOM 380 NE2 HIS A 29 17.188 -17.523 11.736 1.00 21.04 N ATOM 0 H HIS A 29 15.741 -11.756 12.967 1.00 34.00 H new ATOM 0 HA HIS A 29 16.157 -13.435 10.737 1.00 2.44 H new ATOM 0 HB2 HIS A 29 16.706 -13.628 13.335 1.00 35.34 H new ATOM 0 HB3 HIS A 29 15.156 -14.445 13.390 1.00 35.34 H new ATOM 0 HD2 HIS A 29 15.212 -17.075 12.575 1.00 12.22 H new ATOM 0 HE1 HIS A 29 19.166 -17.096 11.037 1.00 34.14 H new ATOM 0 HE2 HIS A 29 17.137 -18.532 11.592 1.00 21.04 H new ATOM 388 N ASP A 30 13.081 -13.065 11.692 1.00 62.40 N ATOM 389 CA ASP A 30 11.694 -13.383 11.373 1.00 10.05 C ATOM 390 C ASP A 30 11.285 -12.757 10.044 1.00 73.12 C ATOM 391 O ASP A 30 10.740 -13.432 9.169 1.00 14.03 O ATOM 392 CB ASP A 30 10.768 -12.894 12.488 1.00 34.10 C ATOM 393 CG ASP A 30 9.537 -13.766 12.643 1.00 63.45 C ATOM 394 OD1 ASP A 30 9.629 -14.979 12.357 1.00 44.23 O ATOM 395 OD2 ASP A 30 8.483 -13.237 13.050 1.00 14.21 O ATOM 0 H ASP A 30 13.197 -12.280 12.333 1.00 62.40 H new ATOM 0 HA ASP A 30 11.605 -14.466 11.286 1.00 10.05 H new ATOM 0 HB2 ASP A 30 11.317 -12.875 13.430 1.00 34.10 H new ATOM 0 HB3 ASP A 30 10.460 -11.870 12.277 1.00 34.10 H new ATOM 400 N LEU A 31 11.550 -11.464 9.898 1.00 12.44 N ATOM 401 CA LEU A 31 11.208 -10.745 8.675 1.00 23.44 C ATOM 402 C LEU A 31 12.064 -11.223 7.506 1.00 0.15 C ATOM 403 O LEU A 31 11.543 -11.624 6.466 1.00 51.43 O ATOM 404 CB LEU A 31 11.393 -9.240 8.876 1.00 70.20 C ATOM 405 CG LEU A 31 12.688 -8.809 9.565 1.00 10.22 C ATOM 406 CD1 LEU A 31 13.628 -8.148 8.569 1.00 1.43 C ATOM 407 CD2 LEU A 31 12.388 -7.869 10.724 1.00 50.55 C ATOM 0 H LEU A 31 12.001 -10.891 10.611 1.00 12.44 H new ATOM 0 HA LEU A 31 10.162 -10.948 8.443 1.00 23.44 H new ATOM 0 HB2 LEU A 31 11.345 -8.755 7.901 1.00 70.20 H new ATOM 0 HB3 LEU A 31 10.552 -8.866 9.460 1.00 70.20 H new ATOM 0 HG LEU A 31 13.179 -9.697 9.962 1.00 10.22 H new ATOM 0 HD11 LEU A 31 14.544 -7.848 9.077 1.00 1.43 H new ATOM 0 HD12 LEU A 31 13.869 -8.853 7.773 1.00 1.43 H new ATOM 0 HD13 LEU A 31 13.146 -7.269 8.142 1.00 1.43 H new ATOM 0 HD21 LEU A 31 13.321 -7.572 11.203 1.00 50.55 H new ATOM 0 HD22 LEU A 31 11.874 -6.983 10.350 1.00 50.55 H new ATOM 0 HD23 LEU A 31 11.753 -8.377 11.450 1.00 50.55 H new ATOM 419 N SER A 32 13.380 -11.179 7.687 1.00 62.14 N ATOM 420 CA SER A 32 14.309 -11.606 6.646 1.00 13.23 C ATOM 421 C SER A 32 14.246 -13.117 6.449 1.00 22.41 C ATOM 422 O SER A 32 14.690 -13.640 5.428 1.00 73.43 O ATOM 423 CB SER A 32 15.736 -11.185 7.003 1.00 73.20 C ATOM 424 OG SER A 32 16.594 -11.289 5.880 1.00 32.20 O ATOM 0 H SER A 32 13.827 -10.852 8.544 1.00 62.14 H new ATOM 0 HA SER A 32 14.018 -11.123 5.713 1.00 13.23 H new ATOM 0 HB2 SER A 32 15.735 -10.159 7.370 1.00 73.20 H new ATOM 0 HB3 SER A 32 16.112 -11.812 7.811 1.00 73.20 H new ATOM 0 HG SER A 32 16.061 -11.262 5.058 1.00 32.20 H new ATOM 430 N GLY A 33 13.691 -13.814 7.436 1.00 25.43 N ATOM 431 CA GLY A 33 13.581 -15.259 7.353 1.00 34.02 C ATOM 432 C GLY A 33 12.315 -15.704 6.648 1.00 51.34 C ATOM 433 O GLY A 33 12.369 -16.460 5.678 1.00 75.24 O ATOM 0 H GLY A 33 13.316 -13.404 8.291 1.00 25.43 H new ATOM 0 HA2 GLY A 33 14.447 -15.656 6.824 1.00 34.02 H new ATOM 0 HA3 GLY A 33 13.601 -15.680 8.358 1.00 34.02 H new ATOM 437 N LYS A 34 11.171 -15.235 7.136 1.00 45.14 N ATOM 438 CA LYS A 34 9.885 -15.588 6.546 1.00 24.45 C ATOM 439 C LYS A 34 9.751 -15.006 5.143 1.00 2.22 C ATOM 440 O LYS A 34 9.438 -15.721 4.190 1.00 14.25 O ATOM 441 CB LYS A 34 8.741 -15.086 7.430 1.00 22.51 C ATOM 442 CG LYS A 34 8.426 -16.006 8.597 1.00 35.10 C ATOM 443 CD LYS A 34 7.201 -16.861 8.318 1.00 72.02 C ATOM 444 CE LYS A 34 7.537 -18.040 7.417 1.00 5.24 C ATOM 445 NZ LYS A 34 7.292 -17.729 5.982 1.00 72.21 N ATOM 0 H LYS A 34 11.109 -14.609 7.939 1.00 45.14 H new ATOM 0 HA LYS A 34 9.832 -16.674 6.475 1.00 24.45 H new ATOM 0 HB2 LYS A 34 8.997 -14.099 7.815 1.00 22.51 H new ATOM 0 HB3 LYS A 34 7.846 -14.968 6.819 1.00 22.51 H new ATOM 0 HG2 LYS A 34 9.283 -16.650 8.795 1.00 35.10 H new ATOM 0 HG3 LYS A 34 8.259 -15.412 9.495 1.00 35.10 H new ATOM 0 HD2 LYS A 34 6.789 -17.226 9.259 1.00 72.02 H new ATOM 0 HD3 LYS A 34 6.430 -16.251 7.848 1.00 72.02 H new ATOM 0 HE2 LYS A 34 8.582 -18.316 7.555 1.00 5.24 H new ATOM 0 HE3 LYS A 34 6.938 -18.903 7.709 1.00 5.24 H new ATOM 0 HZ1 LYS A 34 6.494 -18.298 5.635 1.00 72.21 H new ATOM 0 HZ2 LYS A 34 7.068 -16.719 5.879 1.00 72.21 H new ATOM 0 HZ3 LYS A 34 8.143 -17.953 5.428 1.00 72.21 H new ATOM 459 N LEU A 35 9.992 -13.705 5.022 1.00 13.03 N ATOM 460 CA LEU A 35 9.899 -13.026 3.734 1.00 23.32 C ATOM 461 C LEU A 35 10.919 -13.588 2.749 1.00 41.45 C ATOM 462 O LEU A 35 10.769 -13.445 1.536 1.00 44.41 O ATOM 463 CB LEU A 35 10.118 -11.523 3.911 1.00 51.31 C ATOM 464 CG LEU A 35 9.211 -10.827 4.927 1.00 71.42 C ATOM 465 CD1 LEU A 35 9.626 -9.375 5.107 1.00 74.33 C ATOM 466 CD2 LEU A 35 7.755 -10.918 4.492 1.00 23.32 C ATOM 0 H LEU A 35 10.253 -13.099 5.800 1.00 13.03 H new ATOM 0 HA LEU A 35 8.900 -13.196 3.332 1.00 23.32 H new ATOM 0 HB2 LEU A 35 11.154 -11.360 4.207 1.00 51.31 H new ATOM 0 HB3 LEU A 35 9.983 -11.040 2.943 1.00 51.31 H new ATOM 0 HG LEU A 35 9.315 -11.334 5.886 1.00 71.42 H new ATOM 0 HD11 LEU A 35 8.969 -8.896 5.833 1.00 74.33 H new ATOM 0 HD12 LEU A 35 10.655 -9.332 5.464 1.00 74.33 H new ATOM 0 HD13 LEU A 35 9.552 -8.854 4.152 1.00 74.33 H new ATOM 0 HD21 LEU A 35 7.124 -10.418 5.226 1.00 23.32 H new ATOM 0 HD22 LEU A 35 7.634 -10.436 3.522 1.00 23.32 H new ATOM 0 HD23 LEU A 35 7.463 -11.965 4.416 1.00 23.32 H new ATOM 478 N GLY A 36 11.956 -14.229 3.279 1.00 61.33 N ATOM 479 CA GLY A 36 12.984 -14.804 2.431 1.00 24.55 C ATOM 480 C GLY A 36 13.705 -13.759 1.604 1.00 63.24 C ATOM 481 O GLY A 36 14.355 -14.083 0.609 1.00 53.05 O ATOM 0 H GLY A 36 12.103 -14.360 4.280 1.00 61.33 H new ATOM 0 HA2 GLY A 36 13.707 -15.335 3.051 1.00 24.55 H new ATOM 0 HA3 GLY A 36 12.532 -15.541 1.766 1.00 24.55 H new ATOM 485 N THR A 37 13.591 -12.500 2.013 1.00 14.41 N ATOM 486 CA THR A 37 14.234 -11.403 1.301 1.00 10.20 C ATOM 487 C THR A 37 15.561 -11.029 1.951 1.00 10.52 C ATOM 488 O THR A 37 15.813 -11.325 3.119 1.00 21.22 O ATOM 489 CB THR A 37 13.329 -10.157 1.253 1.00 44.10 C ATOM 490 OG1 THR A 37 12.497 -10.111 2.417 1.00 1.43 O ATOM 491 CG2 THR A 37 12.462 -10.166 0.003 1.00 0.13 C ATOM 0 H THR A 37 13.059 -12.214 2.835 1.00 14.41 H new ATOM 0 HA THR A 37 14.416 -11.750 0.284 1.00 10.20 H new ATOM 0 HB THR A 37 13.966 -9.273 1.227 1.00 44.10 H new ATOM 0 HG1 THR A 37 11.926 -9.315 2.380 1.00 1.43 H new ATOM 0 HG21 THR A 37 11.832 -9.277 -0.009 1.00 0.13 H new ATOM 0 HG22 THR A 37 13.099 -10.171 -0.882 1.00 0.13 H new ATOM 0 HG23 THR A 37 11.833 -11.056 0.003 1.00 0.13 H new ATOM 499 N PRO A 38 16.431 -10.360 1.180 1.00 63.44 N ATOM 500 CA PRO A 38 17.747 -9.930 1.661 1.00 44.13 C ATOM 501 C PRO A 38 17.650 -8.810 2.691 1.00 42.34 C ATOM 502 O PRO A 38 16.734 -7.989 2.646 1.00 50.52 O ATOM 503 CB PRO A 38 18.443 -9.431 0.392 1.00 50.22 C ATOM 504 CG PRO A 38 17.332 -9.032 -0.517 1.00 62.34 C ATOM 505 CD PRO A 38 16.197 -9.973 -0.222 1.00 22.32 C ATOM 0 HA PRO A 38 18.279 -10.736 2.167 1.00 44.13 H new ATOM 0 HB2 PRO A 38 19.101 -8.589 0.606 1.00 50.22 H new ATOM 0 HB3 PRO A 38 19.059 -10.211 -0.055 1.00 50.22 H new ATOM 0 HG2 PRO A 38 17.037 -7.998 -0.342 1.00 62.34 H new ATOM 0 HG3 PRO A 38 17.637 -9.104 -1.561 1.00 62.34 H new ATOM 0 HD2 PRO A 38 15.229 -9.488 -0.349 1.00 22.32 H new ATOM 0 HD3 PRO A 38 16.209 -10.838 -0.885 1.00 22.32 H new ATOM 513 N LYS A 39 18.601 -8.781 3.618 1.00 31.24 N ATOM 514 CA LYS A 39 18.624 -7.761 4.660 1.00 43.35 C ATOM 515 C LYS A 39 18.558 -6.363 4.053 1.00 41.23 C ATOM 516 O LYS A 39 17.861 -5.485 4.563 1.00 24.41 O ATOM 517 CB LYS A 39 19.889 -7.900 5.510 1.00 12.42 C ATOM 518 CG LYS A 39 19.737 -7.354 6.920 1.00 74.43 C ATOM 519 CD LYS A 39 20.610 -8.110 7.907 1.00 31.02 C ATOM 520 CE LYS A 39 22.088 -7.925 7.599 1.00 11.25 C ATOM 521 NZ LYS A 39 22.928 -8.043 8.823 1.00 23.31 N ATOM 0 H LYS A 39 19.367 -9.453 3.669 1.00 31.24 H new ATOM 0 HA LYS A 39 17.750 -7.905 5.295 1.00 43.35 H new ATOM 0 HB2 LYS A 39 20.166 -8.953 5.565 1.00 12.42 H new ATOM 0 HB3 LYS A 39 20.709 -7.380 5.014 1.00 12.42 H new ATOM 0 HG2 LYS A 39 20.003 -6.297 6.933 1.00 74.43 H new ATOM 0 HG3 LYS A 39 18.694 -7.424 7.228 1.00 74.43 H new ATOM 0 HD2 LYS A 39 20.402 -7.763 8.919 1.00 31.02 H new ATOM 0 HD3 LYS A 39 20.361 -9.171 7.877 1.00 31.02 H new ATOM 0 HE2 LYS A 39 22.403 -8.671 6.869 1.00 11.25 H new ATOM 0 HE3 LYS A 39 22.245 -6.947 7.144 1.00 11.25 H new ATOM 0 HZ1 LYS A 39 23.928 -7.911 8.572 1.00 23.31 H new ATOM 0 HZ2 LYS A 39 22.645 -7.315 9.510 1.00 23.31 H new ATOM 0 HZ3 LYS A 39 22.798 -8.985 9.244 1.00 23.31 H new ATOM 535 N LYS A 40 19.286 -6.162 2.960 1.00 64.23 N ATOM 536 CA LYS A 40 19.309 -4.872 2.281 1.00 72.03 C ATOM 537 C LYS A 40 17.901 -4.445 1.877 1.00 63.33 C ATOM 538 O LYS A 40 17.643 -3.264 1.650 1.00 13.34 O ATOM 539 CB LYS A 40 20.208 -4.939 1.044 1.00 53.01 C ATOM 540 CG LYS A 40 21.661 -5.245 1.364 1.00 54.02 C ATOM 541 CD LYS A 40 22.568 -4.936 0.185 1.00 2.30 C ATOM 542 CE LYS A 40 22.661 -6.115 -0.772 1.00 14.54 C ATOM 543 NZ LYS A 40 23.952 -6.127 -1.514 1.00 15.32 N ATOM 0 H LYS A 40 19.869 -6.877 2.525 1.00 64.23 H new ATOM 0 HA LYS A 40 19.710 -4.132 2.974 1.00 72.03 H new ATOM 0 HB2 LYS A 40 19.825 -5.703 0.368 1.00 53.01 H new ATOM 0 HB3 LYS A 40 20.154 -3.988 0.514 1.00 53.01 H new ATOM 0 HG2 LYS A 40 21.975 -4.661 2.229 1.00 54.02 H new ATOM 0 HG3 LYS A 40 21.761 -6.296 1.636 1.00 54.02 H new ATOM 0 HD2 LYS A 40 22.190 -4.063 -0.347 1.00 2.30 H new ATOM 0 HD3 LYS A 40 23.564 -4.681 0.548 1.00 2.30 H new ATOM 0 HE2 LYS A 40 22.554 -7.045 -0.214 1.00 14.54 H new ATOM 0 HE3 LYS A 40 21.835 -6.073 -1.482 1.00 14.54 H new ATOM 0 HZ1 LYS A 40 23.976 -6.945 -2.155 1.00 15.32 H new ATOM 0 HZ2 LYS A 40 24.043 -5.251 -2.067 1.00 15.32 H new ATOM 0 HZ3 LYS A 40 24.740 -6.193 -0.839 1.00 15.32 H new ATOM 557 N GLU A 41 16.996 -5.415 1.790 1.00 52.32 N ATOM 558 CA GLU A 41 15.614 -5.137 1.414 1.00 65.43 C ATOM 559 C GLU A 41 14.802 -4.683 2.623 1.00 42.31 C ATOM 560 O GLU A 41 14.329 -3.547 2.674 1.00 2.04 O ATOM 561 CB GLU A 41 14.973 -6.379 0.792 1.00 34.51 C ATOM 562 CG GLU A 41 13.565 -6.141 0.271 1.00 22.33 C ATOM 563 CD GLU A 41 13.245 -6.981 -0.950 1.00 44.44 C ATOM 564 OE1 GLU A 41 14.152 -7.182 -1.785 1.00 44.43 O ATOM 565 OE2 GLU A 41 12.089 -7.436 -1.072 1.00 62.11 O ATOM 0 H GLU A 41 17.194 -6.398 1.974 1.00 52.32 H new ATOM 0 HA GLU A 41 15.619 -4.332 0.679 1.00 65.43 H new ATOM 0 HB2 GLU A 41 15.600 -6.730 -0.028 1.00 34.51 H new ATOM 0 HB3 GLU A 41 14.946 -7.175 1.536 1.00 34.51 H new ATOM 0 HG2 GLU A 41 12.847 -6.365 1.060 1.00 22.33 H new ATOM 0 HG3 GLU A 41 13.447 -5.086 0.023 1.00 22.33 H new ATOM 572 N ILE A 42 14.645 -5.577 3.592 1.00 35.45 N ATOM 573 CA ILE A 42 13.890 -5.269 4.801 1.00 44.50 C ATOM 574 C ILE A 42 14.521 -4.106 5.561 1.00 60.44 C ATOM 575 O ILE A 42 13.860 -3.440 6.357 1.00 61.52 O ATOM 576 CB ILE A 42 13.800 -6.489 5.736 1.00 60.34 C ATOM 577 CG1 ILE A 42 15.135 -7.236 5.766 1.00 42.14 C ATOM 578 CG2 ILE A 42 12.679 -7.416 5.290 1.00 53.22 C ATOM 579 CD1 ILE A 42 15.131 -8.514 4.957 1.00 60.13 C ATOM 0 H ILE A 42 15.030 -6.521 3.564 1.00 35.45 H new ATOM 0 HA ILE A 42 12.885 -4.991 4.483 1.00 44.50 H new ATOM 0 HB ILE A 42 13.578 -6.140 6.744 1.00 60.34 H new ATOM 0 HG12 ILE A 42 15.918 -6.579 5.388 1.00 42.14 H new ATOM 0 HG13 ILE A 42 15.387 -7.471 6.800 1.00 42.14 H new ATOM 0 HG21 ILE A 42 12.628 -8.274 5.961 1.00 53.22 H new ATOM 0 HG22 ILE A 42 11.731 -6.879 5.315 1.00 53.22 H new ATOM 0 HG23 ILE A 42 12.874 -7.761 4.274 1.00 53.22 H new ATOM 0 HD11 ILE A 42 16.109 -8.990 5.024 1.00 60.13 H new ATOM 0 HD12 ILE A 42 14.371 -9.190 5.348 1.00 60.13 H new ATOM 0 HD13 ILE A 42 14.910 -8.284 3.915 1.00 60.13 H new ATOM 591 N ALA A 43 15.804 -3.868 5.307 1.00 14.51 N ATOM 592 CA ALA A 43 16.523 -2.783 5.964 1.00 70.21 C ATOM 593 C ALA A 43 16.205 -1.441 5.314 1.00 11.33 C ATOM 594 O ALA A 43 16.357 -0.389 5.935 1.00 0.41 O ATOM 595 CB ALA A 43 18.021 -3.047 5.929 1.00 1.34 C ATOM 0 H ALA A 43 16.366 -4.411 4.652 1.00 14.51 H new ATOM 0 HA ALA A 43 16.196 -2.740 7.003 1.00 70.21 H new ATOM 0 HB1 ALA A 43 18.546 -2.229 6.423 1.00 1.34 H new ATOM 0 HB2 ALA A 43 18.238 -3.982 6.446 1.00 1.34 H new ATOM 0 HB3 ALA A 43 18.354 -3.119 4.894 1.00 1.34 H new ATOM 601 N ARG A 44 15.764 -1.485 4.061 1.00 14.35 N ATOM 602 CA ARG A 44 15.426 -0.271 3.327 1.00 22.13 C ATOM 603 C ARG A 44 13.986 0.150 3.605 1.00 30.41 C ATOM 604 O ARG A 44 13.717 1.307 3.926 1.00 40.43 O ATOM 605 CB ARG A 44 15.626 -0.486 1.826 1.00 54.21 C ATOM 606 CG ARG A 44 16.615 0.482 1.198 1.00 1.33 C ATOM 607 CD ARG A 44 18.049 0.123 1.556 1.00 11.42 C ATOM 608 NE ARG A 44 18.508 0.829 2.749 1.00 2.24 N ATOM 609 CZ ARG A 44 19.713 0.663 3.284 1.00 71.53 C ATOM 610 NH1 ARG A 44 20.575 -0.181 2.733 1.00 31.34 N ATOM 611 NH2 ARG A 44 20.058 1.341 4.371 1.00 54.14 N ATOM 0 H ARG A 44 15.632 -2.348 3.533 1.00 14.35 H new ATOM 0 HA ARG A 44 16.090 0.525 3.665 1.00 22.13 H new ATOM 0 HB2 ARG A 44 15.971 -1.506 1.657 1.00 54.21 H new ATOM 0 HB3 ARG A 44 14.664 -0.387 1.322 1.00 54.21 H new ATOM 0 HG2 ARG A 44 16.496 0.474 0.115 1.00 1.33 H new ATOM 0 HG3 ARG A 44 16.398 1.496 1.535 1.00 1.33 H new ATOM 0 HD2 ARG A 44 18.124 -0.952 1.720 1.00 11.42 H new ATOM 0 HD3 ARG A 44 18.703 0.364 0.718 1.00 11.42 H new ATOM 0 HE ARG A 44 17.868 1.486 3.196 1.00 2.24 H new ATOM 0 HH11 ARG A 44 20.313 -0.704 1.897 1.00 31.34 H new ATOM 0 HH12 ARG A 44 21.500 -0.307 3.145 1.00 31.34 H new ATOM 0 HH21 ARG A 44 19.398 1.991 4.798 1.00 54.14 H new ATOM 0 HH22 ARG A 44 20.983 1.212 4.780 1.00 54.14 H new ATOM 625 N VAL A 45 13.063 -0.799 3.479 1.00 1.21 N ATOM 626 CA VAL A 45 11.650 -0.527 3.717 1.00 64.31 C ATOM 627 C VAL A 45 11.400 -0.154 5.174 1.00 43.44 C ATOM 628 O VAL A 45 10.621 0.754 5.468 1.00 23.14 O ATOM 629 CB VAL A 45 10.776 -1.742 3.353 1.00 63.04 C ATOM 630 CG1 VAL A 45 9.333 -1.507 3.772 1.00 3.22 C ATOM 631 CG2 VAL A 45 10.866 -2.035 1.862 1.00 10.44 C ATOM 0 H VAL A 45 13.268 -1.762 3.214 1.00 1.21 H new ATOM 0 HA VAL A 45 11.377 0.313 3.078 1.00 64.31 H new ATOM 0 HB VAL A 45 11.149 -2.611 3.894 1.00 63.04 H new ATOM 0 HG11 VAL A 45 8.731 -2.376 3.507 1.00 3.22 H new ATOM 0 HG12 VAL A 45 9.288 -1.350 4.850 1.00 3.22 H new ATOM 0 HG13 VAL A 45 8.944 -0.626 3.260 1.00 3.22 H new ATOM 0 HG21 VAL A 45 10.243 -2.896 1.622 1.00 10.44 H new ATOM 0 HG22 VAL A 45 10.519 -1.168 1.299 1.00 10.44 H new ATOM 0 HG23 VAL A 45 11.901 -2.251 1.595 1.00 10.44 H new ATOM 641 N LEU A 46 12.066 -0.858 6.082 1.00 71.31 N ATOM 642 CA LEU A 46 11.917 -0.601 7.510 1.00 13.31 C ATOM 643 C LEU A 46 12.510 0.754 7.884 1.00 70.11 C ATOM 644 O LEU A 46 12.013 1.434 8.781 1.00 23.23 O ATOM 645 CB LEU A 46 12.592 -1.708 8.321 1.00 4.53 C ATOM 646 CG LEU A 46 12.653 -1.490 9.834 1.00 53.13 C ATOM 647 CD1 LEU A 46 11.757 -2.487 10.553 1.00 63.05 C ATOM 648 CD2 LEU A 46 14.086 -1.602 10.332 1.00 42.21 C ATOM 0 H LEU A 46 12.715 -1.612 5.855 1.00 71.31 H new ATOM 0 HA LEU A 46 10.852 -0.587 7.743 1.00 13.31 H new ATOM 0 HB2 LEU A 46 12.066 -2.643 8.130 1.00 4.53 H new ATOM 0 HB3 LEU A 46 13.610 -1.833 7.951 1.00 4.53 H new ATOM 0 HG LEU A 46 12.292 -0.485 10.052 1.00 53.13 H new ATOM 0 HD11 LEU A 46 11.813 -2.317 11.628 1.00 63.05 H new ATOM 0 HD12 LEU A 46 10.728 -2.358 10.218 1.00 63.05 H new ATOM 0 HD13 LEU A 46 12.087 -3.501 10.328 1.00 63.05 H new ATOM 0 HD21 LEU A 46 14.110 -1.444 11.410 1.00 42.21 H new ATOM 0 HD22 LEU A 46 14.475 -2.594 10.102 1.00 42.21 H new ATOM 0 HD23 LEU A 46 14.702 -0.848 9.841 1.00 42.21 H new ATOM 660 N ALA A 47 13.574 1.140 7.188 1.00 42.41 N ATOM 661 CA ALA A 47 14.232 2.416 7.444 1.00 64.52 C ATOM 662 C ALA A 47 13.382 3.581 6.951 1.00 15.22 C ATOM 663 O ALA A 47 13.480 4.695 7.466 1.00 41.02 O ATOM 664 CB ALA A 47 15.603 2.444 6.783 1.00 31.14 C ATOM 0 H ALA A 47 13.999 0.588 6.443 1.00 42.41 H new ATOM 0 HA ALA A 47 14.357 2.522 8.522 1.00 64.52 H new ATOM 0 HB1 ALA A 47 16.083 3.402 6.982 1.00 31.14 H new ATOM 0 HB2 ALA A 47 16.218 1.639 7.186 1.00 31.14 H new ATOM 0 HB3 ALA A 47 15.491 2.311 5.707 1.00 31.14 H new ATOM 670 N SER A 48 12.547 3.317 5.951 1.00 13.30 N ATOM 671 CA SER A 48 11.682 4.346 5.386 1.00 54.12 C ATOM 672 C SER A 48 10.547 4.690 6.346 1.00 21.22 C ATOM 673 O SER A 48 10.337 5.855 6.686 1.00 71.00 O ATOM 674 CB SER A 48 11.108 3.880 4.046 1.00 14.33 C ATOM 675 OG SER A 48 10.436 4.938 3.384 1.00 32.30 O ATOM 0 H SER A 48 12.451 2.400 5.516 1.00 13.30 H new ATOM 0 HA SER A 48 12.282 5.242 5.225 1.00 54.12 H new ATOM 0 HB2 SER A 48 11.912 3.503 3.414 1.00 14.33 H new ATOM 0 HB3 SER A 48 10.418 3.053 4.210 1.00 14.33 H new ATOM 0 HG SER A 48 10.080 4.616 2.530 1.00 32.30 H new ATOM 681 N LEU A 49 9.818 3.668 6.781 1.00 63.45 N ATOM 682 CA LEU A 49 8.704 3.859 7.702 1.00 0.54 C ATOM 683 C LEU A 49 9.199 4.344 9.061 1.00 11.23 C ATOM 684 O LEU A 49 8.678 5.313 9.613 1.00 31.23 O ATOM 685 CB LEU A 49 7.922 2.555 7.867 1.00 24.02 C ATOM 686 CG LEU A 49 6.663 2.415 7.012 1.00 34.31 C ATOM 687 CD1 LEU A 49 6.965 2.741 5.558 1.00 44.31 C ATOM 688 CD2 LEU A 49 6.087 1.012 7.137 1.00 73.32 C ATOM 0 H LEU A 49 9.979 2.698 6.510 1.00 63.45 H new ATOM 0 HA LEU A 49 8.045 4.619 7.283 1.00 0.54 H new ATOM 0 HB2 LEU A 49 8.588 1.724 7.636 1.00 24.02 H new ATOM 0 HB3 LEU A 49 7.638 2.455 8.915 1.00 24.02 H new ATOM 0 HG LEU A 49 5.920 3.125 7.375 1.00 34.31 H new ATOM 0 HD11 LEU A 49 6.056 2.636 4.965 1.00 44.31 H new ATOM 0 HD12 LEU A 49 7.330 3.765 5.483 1.00 44.31 H new ATOM 0 HD13 LEU A 49 7.725 2.056 5.182 1.00 44.31 H new ATOM 0 HD21 LEU A 49 5.191 0.930 6.522 1.00 73.32 H new ATOM 0 HD22 LEU A 49 6.826 0.284 6.801 1.00 73.32 H new ATOM 0 HD23 LEU A 49 5.831 0.815 8.178 1.00 73.32 H new ATOM 700 N ALA A 50 10.209 3.665 9.594 1.00 5.00 N ATOM 701 CA ALA A 50 10.778 4.029 10.886 1.00 33.00 C ATOM 702 C ALA A 50 11.064 5.525 10.958 1.00 13.11 C ATOM 703 O ALA A 50 10.571 6.220 11.847 1.00 24.03 O ATOM 704 CB ALA A 50 12.048 3.234 11.147 1.00 63.43 C ATOM 0 H ALA A 50 10.650 2.859 9.151 1.00 5.00 H new ATOM 0 HA ALA A 50 10.047 3.788 11.658 1.00 33.00 H new ATOM 0 HB1 ALA A 50 12.462 3.516 12.115 1.00 63.43 H new ATOM 0 HB2 ALA A 50 11.817 2.169 11.148 1.00 63.43 H new ATOM 0 HB3 ALA A 50 12.777 3.446 10.365 1.00 63.43 H new ATOM 710 N LYS A 51 11.863 6.016 10.017 1.00 22.21 N ATOM 711 CA LYS A 51 12.215 7.430 9.973 1.00 42.13 C ATOM 712 C LYS A 51 10.964 8.301 9.922 1.00 71.13 C ATOM 713 O LYS A 51 10.970 9.442 10.383 1.00 12.32 O ATOM 714 CB LYS A 51 13.100 7.719 8.758 1.00 61.41 C ATOM 715 CG LYS A 51 13.742 9.095 8.786 1.00 54.11 C ATOM 716 CD LYS A 51 14.949 9.167 7.866 1.00 73.43 C ATOM 717 CE LYS A 51 14.549 9.001 6.408 1.00 73.13 C ATOM 718 NZ LYS A 51 15.725 9.074 5.498 1.00 64.10 N ATOM 0 H LYS A 51 12.279 5.455 9.274 1.00 22.21 H new ATOM 0 HA LYS A 51 12.767 7.670 10.882 1.00 42.13 H new ATOM 0 HB2 LYS A 51 13.883 6.963 8.702 1.00 61.41 H new ATOM 0 HB3 LYS A 51 12.501 7.625 7.852 1.00 61.41 H new ATOM 0 HG2 LYS A 51 13.010 9.845 8.486 1.00 54.11 H new ATOM 0 HG3 LYS A 51 14.045 9.335 9.805 1.00 54.11 H new ATOM 0 HD2 LYS A 51 15.453 10.124 7.999 1.00 73.43 H new ATOM 0 HD3 LYS A 51 15.663 8.390 8.139 1.00 73.43 H new ATOM 0 HE2 LYS A 51 14.047 8.043 6.276 1.00 73.13 H new ATOM 0 HE3 LYS A 51 13.832 9.776 6.138 1.00 73.13 H new ATOM 0 HZ1 LYS A 51 15.410 8.956 4.514 1.00 64.10 H new ATOM 0 HZ2 LYS A 51 16.190 9.998 5.605 1.00 64.10 H new ATOM 0 HZ3 LYS A 51 16.398 8.318 5.739 1.00 64.10 H new ATOM 732 N LYS A 52 9.891 7.755 9.359 1.00 22.20 N ATOM 733 CA LYS A 52 8.631 8.480 9.250 1.00 50.01 C ATOM 734 C LYS A 52 7.835 8.386 10.548 1.00 41.22 C ATOM 735 O LYS A 52 6.979 9.225 10.824 1.00 0.34 O ATOM 736 CB LYS A 52 7.800 7.929 8.089 1.00 64.41 C ATOM 737 CG LYS A 52 6.374 8.451 8.059 1.00 23.44 C ATOM 738 CD LYS A 52 5.530 7.709 7.036 1.00 1.24 C ATOM 739 CE LYS A 52 4.685 6.627 7.691 1.00 54.25 C ATOM 740 NZ LYS A 52 3.540 6.221 6.829 1.00 13.50 N ATOM 0 H LYS A 52 9.869 6.812 8.971 1.00 22.20 H new ATOM 0 HA LYS A 52 8.860 9.529 9.059 1.00 50.01 H new ATOM 0 HB2 LYS A 52 8.291 8.183 7.149 1.00 64.41 H new ATOM 0 HB3 LYS A 52 7.778 6.841 8.153 1.00 64.41 H new ATOM 0 HG2 LYS A 52 5.926 8.345 9.047 1.00 23.44 H new ATOM 0 HG3 LYS A 52 6.380 9.515 7.824 1.00 23.44 H new ATOM 0 HD2 LYS A 52 4.881 8.415 6.517 1.00 1.24 H new ATOM 0 HD3 LYS A 52 6.179 7.260 6.284 1.00 1.24 H new ATOM 0 HE2 LYS A 52 5.308 5.757 7.902 1.00 54.25 H new ATOM 0 HE3 LYS A 52 4.309 6.989 8.648 1.00 54.25 H new ATOM 0 HZ1 LYS A 52 2.753 5.897 7.427 1.00 13.50 H new ATOM 0 HZ2 LYS A 52 3.230 7.033 6.259 1.00 13.50 H new ATOM 0 HZ3 LYS A 52 3.837 5.449 6.199 1.00 13.50 H new ATOM 754 N GLY A 53 8.125 7.360 11.342 1.00 73.53 N ATOM 755 CA GLY A 53 7.428 7.176 12.601 1.00 0.44 C ATOM 756 C GLY A 53 6.344 6.120 12.516 1.00 11.42 C ATOM 757 O GLY A 53 5.381 6.145 13.283 1.00 30.51 O ATOM 0 H GLY A 53 8.830 6.653 11.136 1.00 73.53 H new ATOM 0 HA2 GLY A 53 8.145 6.894 13.372 1.00 0.44 H new ATOM 0 HA3 GLY A 53 6.985 8.123 12.909 1.00 0.44 H new ATOM 761 N LYS A 54 6.498 5.191 11.580 1.00 63.53 N ATOM 762 CA LYS A 54 5.525 4.121 11.395 1.00 20.44 C ATOM 763 C LYS A 54 6.011 2.826 12.040 1.00 53.30 C ATOM 764 O LYS A 54 5.221 1.921 12.311 1.00 75.02 O ATOM 765 CB LYS A 54 5.262 3.893 9.905 1.00 44.21 C ATOM 766 CG LYS A 54 4.423 2.661 9.616 1.00 33.13 C ATOM 767 CD LYS A 54 3.491 2.885 8.437 1.00 64.53 C ATOM 768 CE LYS A 54 2.037 2.945 8.878 1.00 2.23 C ATOM 769 NZ LYS A 54 1.581 4.346 9.094 1.00 2.35 N ATOM 0 H LYS A 54 7.289 5.157 10.936 1.00 63.53 H new ATOM 0 HA LYS A 54 4.596 4.422 11.879 1.00 20.44 H new ATOM 0 HB2 LYS A 54 4.759 4.769 9.496 1.00 44.21 H new ATOM 0 HB3 LYS A 54 6.216 3.802 9.386 1.00 44.21 H new ATOM 0 HG2 LYS A 54 5.078 1.815 9.408 1.00 33.13 H new ATOM 0 HG3 LYS A 54 3.839 2.402 10.499 1.00 33.13 H new ATOM 0 HD2 LYS A 54 3.758 3.814 7.933 1.00 64.53 H new ATOM 0 HD3 LYS A 54 3.619 2.081 7.713 1.00 64.53 H new ATOM 0 HE2 LYS A 54 1.409 2.471 8.124 1.00 2.23 H new ATOM 0 HE3 LYS A 54 1.913 2.376 9.800 1.00 2.23 H new ATOM 0 HZ1 LYS A 54 0.766 4.350 9.740 1.00 2.35 H new ATOM 0 HZ2 LYS A 54 2.355 4.903 9.509 1.00 2.35 H new ATOM 0 HZ3 LYS A 54 1.303 4.765 8.184 1.00 2.35 H new ATOM 783 N LEU A 55 7.314 2.745 12.285 1.00 51.44 N ATOM 784 CA LEU A 55 7.905 1.562 12.900 1.00 71.15 C ATOM 785 C LEU A 55 8.456 1.885 14.285 1.00 52.44 C ATOM 786 O LEU A 55 8.401 3.030 14.732 1.00 1.42 O ATOM 787 CB LEU A 55 9.020 1.005 12.012 1.00 35.23 C ATOM 788 CG LEU A 55 8.583 0.029 10.919 1.00 33.33 C ATOM 789 CD1 LEU A 55 9.342 0.298 9.629 1.00 35.41 C ATOM 790 CD2 LEU A 55 8.792 -1.409 11.373 1.00 14.33 C ATOM 0 H LEU A 55 7.982 3.485 12.067 1.00 51.44 H new ATOM 0 HA LEU A 55 7.123 0.810 13.007 1.00 71.15 H new ATOM 0 HB2 LEU A 55 9.533 1.842 11.539 1.00 35.23 H new ATOM 0 HB3 LEU A 55 9.748 0.503 12.649 1.00 35.23 H new ATOM 0 HG LEU A 55 7.520 0.178 10.729 1.00 33.33 H new ATOM 0 HD11 LEU A 55 9.018 -0.406 8.863 1.00 35.41 H new ATOM 0 HD12 LEU A 55 9.142 1.316 9.295 1.00 35.41 H new ATOM 0 HD13 LEU A 55 10.411 0.177 9.804 1.00 35.41 H new ATOM 0 HD21 LEU A 55 8.476 -2.090 10.583 1.00 14.33 H new ATOM 0 HD22 LEU A 55 9.847 -1.572 11.591 1.00 14.33 H new ATOM 0 HD23 LEU A 55 8.203 -1.596 12.271 1.00 14.33 H new ATOM 802 N GLN A 56 8.987 0.869 14.956 1.00 5.35 N ATOM 803 CA GLN A 56 9.550 1.047 16.290 1.00 32.21 C ATOM 804 C GLN A 56 10.595 -0.024 16.587 1.00 12.41 C ATOM 805 O GLN A 56 10.510 -1.145 16.087 1.00 33.51 O ATOM 806 CB GLN A 56 8.442 1.001 17.344 1.00 51.11 C ATOM 807 CG GLN A 56 7.852 2.365 17.666 1.00 22.41 C ATOM 808 CD GLN A 56 8.897 3.354 18.143 1.00 53.41 C ATOM 809 OE1 GLN A 56 9.249 4.295 17.430 1.00 35.13 O ATOM 810 NE2 GLN A 56 9.399 3.148 19.355 1.00 60.43 N ATOM 0 H GLN A 56 9.040 -0.085 14.599 1.00 5.35 H new ATOM 0 HA GLN A 56 10.035 2.022 16.325 1.00 32.21 H new ATOM 0 HB2 GLN A 56 7.646 0.343 16.994 1.00 51.11 H new ATOM 0 HB3 GLN A 56 8.840 0.561 18.259 1.00 51.11 H new ATOM 0 HG2 GLN A 56 7.359 2.762 16.779 1.00 22.41 H new ATOM 0 HG3 GLN A 56 7.086 2.253 18.433 1.00 22.41 H new ATOM 0 HE21 GLN A 56 9.079 2.356 19.912 1.00 60.43 H new ATOM 0 HE22 GLN A 56 10.105 3.782 19.729 1.00 60.43 H new ATOM 819 N LYS A 57 11.581 0.330 17.404 1.00 42.31 N ATOM 820 CA LYS A 57 12.643 -0.599 17.769 1.00 25.42 C ATOM 821 C LYS A 57 12.661 -0.841 19.275 1.00 10.12 C ATOM 822 O LYS A 57 13.150 -0.010 20.040 1.00 60.21 O ATOM 823 CB LYS A 57 14.001 -0.060 17.313 1.00 52.13 C ATOM 824 CG LYS A 57 14.268 -0.261 15.831 1.00 50.50 C ATOM 825 CD LYS A 57 15.756 -0.227 15.523 1.00 74.00 C ATOM 826 CE LYS A 57 16.237 1.190 15.252 1.00 11.11 C ATOM 827 NZ LYS A 57 15.659 1.741 13.995 1.00 0.53 N ATOM 0 H LYS A 57 11.666 1.255 17.826 1.00 42.31 H new ATOM 0 HA LYS A 57 12.449 -1.547 17.268 1.00 25.42 H new ATOM 0 HB2 LYS A 57 14.056 1.004 17.543 1.00 52.13 H new ATOM 0 HB3 LYS A 57 14.788 -0.551 17.885 1.00 52.13 H new ATOM 0 HG2 LYS A 57 13.851 -1.216 15.511 1.00 50.50 H new ATOM 0 HG3 LYS A 57 13.759 0.516 15.260 1.00 50.50 H new ATOM 0 HD2 LYS A 57 16.312 -0.647 16.361 1.00 74.00 H new ATOM 0 HD3 LYS A 57 15.964 -0.855 14.656 1.00 74.00 H new ATOM 0 HE2 LYS A 57 15.964 1.832 16.089 1.00 11.11 H new ATOM 0 HE3 LYS A 57 17.325 1.198 15.185 1.00 11.11 H new ATOM 0 HZ1 LYS A 57 16.287 2.479 13.619 1.00 0.53 H new ATOM 0 HZ2 LYS A 57 15.562 0.979 13.294 1.00 0.53 H new ATOM 0 HZ3 LYS A 57 14.724 2.150 14.193 1.00 0.53 H new ATOM 841 N GLU A 58 12.126 -1.984 19.693 1.00 14.21 N ATOM 842 CA GLU A 58 12.081 -2.333 21.108 1.00 23.40 C ATOM 843 C GLU A 58 13.485 -2.584 21.651 1.00 62.43 C ATOM 844 O GLU A 58 13.964 -3.718 21.663 1.00 32.01 O ATOM 845 CB GLU A 58 11.210 -3.573 21.323 1.00 64.02 C ATOM 846 CG GLU A 58 10.476 -3.578 22.653 1.00 55.43 C ATOM 847 CD GLU A 58 9.290 -2.633 22.667 1.00 14.22 C ATOM 848 OE1 GLU A 58 9.494 -1.420 22.450 1.00 74.35 O ATOM 849 OE2 GLU A 58 8.157 -3.107 22.896 1.00 0.22 O ATOM 0 H GLU A 58 11.718 -2.683 19.072 1.00 14.21 H new ATOM 0 HA GLU A 58 11.645 -1.493 21.649 1.00 23.40 H new ATOM 0 HB2 GLU A 58 10.481 -3.639 20.515 1.00 64.02 H new ATOM 0 HB3 GLU A 58 11.837 -4.462 21.260 1.00 64.02 H new ATOM 0 HG2 GLU A 58 10.133 -4.589 22.871 1.00 55.43 H new ATOM 0 HG3 GLU A 58 11.168 -3.298 23.447 1.00 55.43 H new ATOM 856 N ALA A 59 14.140 -1.518 22.098 1.00 52.30 N ATOM 857 CA ALA A 59 15.488 -1.622 22.643 1.00 14.41 C ATOM 858 C ALA A 59 15.458 -1.720 24.165 1.00 44.34 C ATOM 859 O ALA A 59 15.783 -0.761 24.865 1.00 74.45 O ATOM 860 CB ALA A 59 16.327 -0.431 22.205 1.00 3.31 C ATOM 0 H ALA A 59 13.759 -0.572 22.093 1.00 52.30 H new ATOM 0 HA ALA A 59 15.942 -2.534 22.255 1.00 14.41 H new ATOM 0 HB1 ALA A 59 17.331 -0.521 22.619 1.00 3.31 H new ATOM 0 HB2 ALA A 59 16.384 -0.407 21.117 1.00 3.31 H new ATOM 0 HB3 ALA A 59 15.868 0.490 22.565 1.00 3.31 H new ATOM 866 N GLY A 60 15.067 -2.885 24.671 1.00 72.34 N ATOM 867 CA GLY A 60 15.002 -3.086 26.106 1.00 33.44 C ATOM 868 C GLY A 60 15.070 -4.551 26.490 1.00 23.14 C ATOM 869 O GLY A 60 15.906 -5.297 25.978 1.00 33.23 O ATOM 0 H GLY A 60 14.794 -3.694 24.112 1.00 72.34 H new ATOM 0 HA2 GLY A 60 15.823 -2.550 26.582 1.00 33.44 H new ATOM 0 HA3 GLY A 60 14.076 -2.656 26.488 1.00 33.44 H new ATOM 873 N THR A 61 14.190 -4.966 27.397 1.00 44.33 N ATOM 874 CA THR A 61 14.156 -6.350 27.851 1.00 2.15 C ATOM 875 C THR A 61 14.001 -7.311 26.678 1.00 5.50 C ATOM 876 O THR A 61 14.858 -8.157 26.421 1.00 75.14 O ATOM 877 CB THR A 61 13.006 -6.585 28.848 1.00 33.52 C ATOM 878 OG1 THR A 61 13.445 -6.297 30.180 1.00 32.23 O ATOM 879 CG2 THR A 61 12.509 -8.021 28.772 1.00 23.41 C ATOM 0 H THR A 61 13.492 -4.363 27.831 1.00 44.33 H new ATOM 0 HA THR A 61 15.106 -6.542 28.350 1.00 2.15 H new ATOM 0 HB THR A 61 12.185 -5.918 28.585 1.00 33.52 H new ATOM 0 HG1 THR A 61 12.707 -6.447 30.807 1.00 32.23 H new ATOM 0 HG21 THR A 61 11.697 -8.163 29.485 1.00 23.41 H new ATOM 0 HG22 THR A 61 12.148 -8.228 27.765 1.00 23.41 H new ATOM 0 HG23 THR A 61 13.326 -8.702 29.012 1.00 23.41 H new ATOM 887 N PRO A 62 12.884 -7.178 25.947 1.00 24.44 N ATOM 888 CA PRO A 62 12.592 -8.026 24.788 1.00 62.03 C ATOM 889 C PRO A 62 13.515 -7.734 23.609 1.00 32.32 C ATOM 890 O PRO A 62 13.412 -6.699 22.951 1.00 70.02 O ATOM 891 CB PRO A 62 11.147 -7.663 24.438 1.00 11.21 C ATOM 892 CG PRO A 62 10.966 -6.280 24.963 1.00 61.31 C ATOM 893 CD PRO A 62 11.821 -6.191 26.197 1.00 50.22 C ATOM 0 HA PRO A 62 12.739 -9.083 25.009 1.00 62.03 H new ATOM 0 HB2 PRO A 62 10.978 -7.703 23.362 1.00 11.21 H new ATOM 0 HB3 PRO A 62 10.442 -8.356 24.897 1.00 11.21 H new ATOM 0 HG2 PRO A 62 11.270 -5.539 24.224 1.00 61.31 H new ATOM 0 HG3 PRO A 62 9.920 -6.086 25.198 1.00 61.31 H new ATOM 0 HD2 PRO A 62 12.227 -5.189 26.333 1.00 50.22 H new ATOM 0 HD3 PRO A 62 11.254 -6.430 27.097 1.00 50.22 H new ATOM 901 N PRO A 63 14.438 -8.667 23.335 1.00 64.35 N ATOM 902 CA PRO A 63 15.397 -8.533 22.233 1.00 15.33 C ATOM 903 C PRO A 63 14.730 -8.650 20.867 1.00 33.40 C ATOM 904 O PRO A 63 14.710 -9.725 20.265 1.00 41.32 O ATOM 905 CB PRO A 63 16.363 -9.698 22.459 1.00 35.40 C ATOM 906 CG PRO A 63 15.568 -10.708 23.213 1.00 21.04 C ATOM 907 CD PRO A 63 14.618 -9.926 24.078 1.00 42.24 C ATOM 0 HA PRO A 63 15.880 -7.556 22.230 1.00 15.33 H new ATOM 0 HB2 PRO A 63 16.723 -10.103 21.513 1.00 35.40 H new ATOM 0 HB3 PRO A 63 17.240 -9.382 23.024 1.00 35.40 H new ATOM 0 HG2 PRO A 63 15.026 -11.365 22.533 1.00 21.04 H new ATOM 0 HG3 PRO A 63 16.216 -11.341 23.819 1.00 21.04 H new ATOM 0 HD2 PRO A 63 13.673 -10.451 24.213 1.00 42.24 H new ATOM 0 HD3 PRO A 63 15.031 -9.751 25.072 1.00 42.24 H new ATOM 915 N LEU A 64 14.185 -7.540 20.382 1.00 35.14 N ATOM 916 CA LEU A 64 13.517 -7.519 19.086 1.00 54.33 C ATOM 917 C LEU A 64 12.932 -6.140 18.797 1.00 42.41 C ATOM 918 O LEU A 64 13.115 -5.202 19.574 1.00 73.41 O ATOM 919 CB LEU A 64 12.410 -8.573 19.043 1.00 74.54 C ATOM 920 CG LEU A 64 11.512 -8.655 20.278 1.00 55.25 C ATOM 921 CD1 LEU A 64 10.475 -7.543 20.258 1.00 54.53 C ATOM 922 CD2 LEU A 64 10.835 -10.016 20.356 1.00 2.34 C ATOM 0 H LEU A 64 14.193 -6.643 20.867 1.00 35.14 H new ATOM 0 HA LEU A 64 14.258 -7.748 18.320 1.00 54.33 H new ATOM 0 HB2 LEU A 64 11.782 -8.376 18.174 1.00 74.54 H new ATOM 0 HB3 LEU A 64 12.871 -9.549 18.888 1.00 74.54 H new ATOM 0 HG LEU A 64 12.134 -8.529 21.165 1.00 55.25 H new ATOM 0 HD11 LEU A 64 9.845 -7.617 21.144 1.00 54.53 H new ATOM 0 HD12 LEU A 64 10.978 -6.576 20.250 1.00 54.53 H new ATOM 0 HD13 LEU A 64 9.857 -7.638 19.365 1.00 54.53 H new ATOM 0 HD21 LEU A 64 10.200 -10.056 21.241 1.00 2.34 H new ATOM 0 HD22 LEU A 64 10.226 -10.171 19.465 1.00 2.34 H new ATOM 0 HD23 LEU A 64 11.593 -10.797 20.418 1.00 2.34 H new ATOM 934 N TRP A 65 12.228 -6.024 17.677 1.00 70.31 N ATOM 935 CA TRP A 65 11.615 -4.760 17.287 1.00 55.21 C ATOM 936 C TRP A 65 10.107 -4.794 17.512 1.00 10.21 C ATOM 937 O TRP A 65 9.572 -5.760 18.056 1.00 12.14 O ATOM 938 CB TRP A 65 11.917 -4.454 15.819 1.00 73.10 C ATOM 939 CG TRP A 65 13.327 -4.774 15.424 1.00 54.23 C ATOM 940 CD1 TRP A 65 13.727 -5.601 14.413 1.00 10.14 C ATOM 941 CD2 TRP A 65 14.522 -4.273 16.033 1.00 72.43 C ATOM 942 NE1 TRP A 65 15.099 -5.645 14.358 1.00 42.23 N ATOM 943 CE2 TRP A 65 15.610 -4.838 15.340 1.00 64.42 C ATOM 944 CE3 TRP A 65 14.778 -3.402 17.094 1.00 5.52 C ATOM 945 CZ2 TRP A 65 16.932 -4.559 15.677 1.00 63.54 C ATOM 946 CZ3 TRP A 65 16.091 -3.126 17.427 1.00 31.04 C ATOM 947 CH2 TRP A 65 17.154 -3.703 16.720 1.00 4.32 C ATOM 0 H TRP A 65 12.068 -6.790 17.023 1.00 70.31 H new ATOM 0 HA TRP A 65 12.039 -3.972 17.910 1.00 55.21 H new ATOM 0 HB2 TRP A 65 11.233 -5.022 15.189 1.00 73.10 H new ATOM 0 HB3 TRP A 65 11.724 -3.398 15.628 1.00 73.10 H new ATOM 0 HD1 TRP A 65 13.063 -6.141 13.754 1.00 10.14 H new ATOM 0 HE1 TRP A 65 15.648 -6.190 13.694 1.00 42.23 H new ATOM 0 HE3 TRP A 65 13.965 -2.952 17.644 1.00 5.52 H new ATOM 0 HZ2 TRP A 65 17.753 -5.003 15.134 1.00 63.54 H new ATOM 0 HZ3 TRP A 65 16.301 -2.454 18.246 1.00 31.04 H new ATOM 0 HH2 TRP A 65 18.169 -3.467 17.004 1.00 4.32 H new ATOM 958 N LYS A 66 9.426 -3.734 17.090 1.00 10.21 N ATOM 959 CA LYS A 66 7.979 -3.642 17.244 1.00 31.50 C ATOM 960 C LYS A 66 7.384 -2.670 16.231 1.00 43.41 C ATOM 961 O LYS A 66 7.980 -1.636 15.925 1.00 64.40 O ATOM 962 CB LYS A 66 7.624 -3.197 18.664 1.00 14.23 C ATOM 963 CG LYS A 66 7.832 -1.712 18.906 1.00 53.23 C ATOM 964 CD LYS A 66 7.443 -1.317 20.321 1.00 41.04 C ATOM 965 CE LYS A 66 6.095 -0.614 20.353 1.00 75.33 C ATOM 966 NZ LYS A 66 5.003 -1.529 20.788 1.00 52.22 N ATOM 0 H LYS A 66 9.854 -2.926 16.638 1.00 10.21 H new ATOM 0 HA LYS A 66 7.556 -4.630 17.063 1.00 31.50 H new ATOM 0 HB2 LYS A 66 6.582 -3.447 18.864 1.00 14.23 H new ATOM 0 HB3 LYS A 66 8.229 -3.761 19.374 1.00 14.23 H new ATOM 0 HG2 LYS A 66 8.877 -1.457 18.730 1.00 53.23 H new ATOM 0 HG3 LYS A 66 7.240 -1.140 18.192 1.00 53.23 H new ATOM 0 HD2 LYS A 66 7.406 -2.206 20.951 1.00 41.04 H new ATOM 0 HD3 LYS A 66 8.206 -0.661 20.740 1.00 41.04 H new ATOM 0 HE2 LYS A 66 6.146 0.239 21.030 1.00 75.33 H new ATOM 0 HE3 LYS A 66 5.867 -0.221 19.362 1.00 75.33 H new ATOM 0 HZ1 LYS A 66 4.100 -1.013 20.797 1.00 52.22 H new ATOM 0 HZ2 LYS A 66 4.937 -2.330 20.128 1.00 52.22 H new ATOM 0 HZ3 LYS A 66 5.208 -1.884 21.744 1.00 52.22 H new ATOM 980 N ILE A 67 6.207 -3.006 15.715 1.00 13.33 N ATOM 981 CA ILE A 67 5.531 -2.160 14.739 1.00 3.00 C ATOM 982 C ILE A 67 4.865 -0.966 15.414 1.00 41.32 C ATOM 983 O ILE A 67 4.419 -1.055 16.557 1.00 31.11 O ATOM 984 CB ILE A 67 4.469 -2.948 13.951 1.00 71.35 C ATOM 985 CG1 ILE A 67 3.407 -3.507 14.901 1.00 45.25 C ATOM 986 CG2 ILE A 67 5.122 -4.071 13.158 1.00 21.15 C ATOM 987 CD1 ILE A 67 2.314 -4.280 14.197 1.00 21.34 C ATOM 0 H ILE A 67 5.701 -3.858 15.956 1.00 13.33 H new ATOM 0 HA ILE A 67 6.295 -1.804 14.048 1.00 3.00 H new ATOM 0 HB ILE A 67 3.982 -2.270 13.250 1.00 71.35 H new ATOM 0 HG12 ILE A 67 3.890 -4.158 15.630 1.00 45.25 H new ATOM 0 HG13 ILE A 67 2.958 -2.684 15.457 1.00 45.25 H new ATOM 0 HG21 ILE A 67 4.358 -4.619 12.606 1.00 21.15 H new ATOM 0 HG22 ILE A 67 5.844 -3.650 12.458 1.00 21.15 H new ATOM 0 HG23 ILE A 67 5.633 -4.750 13.841 1.00 21.15 H new ATOM 0 HD11 ILE A 67 1.597 -4.647 14.931 1.00 21.34 H new ATOM 0 HD12 ILE A 67 1.805 -3.627 13.488 1.00 21.34 H new ATOM 0 HD13 ILE A 67 2.751 -5.124 13.664 1.00 21.34 H new ATOM 999 N ALA A 68 4.800 0.152 14.697 1.00 60.51 N ATOM 1000 CA ALA A 68 4.185 1.363 15.225 1.00 74.14 C ATOM 1001 C ALA A 68 2.960 1.758 14.406 1.00 44.32 C ATOM 1002 O ALA A 68 2.208 2.654 14.790 1.00 14.11 O ATOM 1003 CB ALA A 68 5.195 2.500 15.250 1.00 50.33 C ATOM 0 H ALA A 68 5.166 0.243 13.749 1.00 60.51 H new ATOM 0 HA ALA A 68 3.858 1.160 16.245 1.00 74.14 H new ATOM 0 HB1 ALA A 68 4.722 3.398 15.647 1.00 50.33 H new ATOM 0 HB2 ALA A 68 6.038 2.224 15.883 1.00 50.33 H new ATOM 0 HB3 ALA A 68 5.550 2.694 14.238 1.00 50.33 H new