USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 633 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0262) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.097) USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 27 MET CE :methyl 174:sc= -0.988 (180deg=-1.07) USER MOD Single : A 32 TYR OH : rot 15:sc= 0.353 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 38 LYS NZ :NH3+ 153:sc= 0.848 (180deg=0.451) USER MOD Single : A 39 ASN : amide:sc= -0.017 K(o=-0.017,f=-3.3!) USER MOD Single : A 40 LYS NZ :NH3+ 156:sc= -2.23 (180deg=-3.03!) USER MOD Single : A 41 MET CE :methyl -178:sc= -1.99! (180deg=-2.01) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 147:sc= -0.703 (180deg=-2.32!) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 SER OG : rot -120:sc= 1.11 USER MOD Single : A 75 SER OG : rot 1:sc= 0.421 USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 GLN :FLIP amide:sc= -0.403 F(o=-2.5!,f=-0.4) USER MOD Single : A 80 LYS NZ :NH3+ 178:sc= 0.521 (180deg=0.519) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO A 4 -7.601 -12.550 3.244 1.00 22.05 N ATOM 29 CA PRO A 4 -6.901 -11.279 2.918 1.00 62.42 C ATOM 30 C PRO A 4 -7.539 -10.539 1.725 1.00 42.22 C ATOM 31 O PRO A 4 -7.574 -9.307 1.708 1.00 24.10 O ATOM 32 CB PRO A 4 -5.430 -11.715 2.631 1.00 30.24 C ATOM 33 CG PRO A 4 -5.463 -13.214 2.539 1.00 10.43 C ATOM 34 CD PRO A 4 -6.625 -13.659 3.400 1.00 20.24 C ATOM 0 HA PRO A 4 -6.965 -10.557 3.732 1.00 62.42 H new ATOM 0 HB2 PRO A 4 -5.064 -11.273 1.704 1.00 30.24 H new ATOM 0 HB3 PRO A 4 -4.761 -11.386 3.426 1.00 30.24 H new ATOM 0 HG2 PRO A 4 -5.595 -13.539 1.507 1.00 10.43 H new ATOM 0 HG3 PRO A 4 -4.527 -13.647 2.892 1.00 10.43 H new ATOM 0 HD2 PRO A 4 -7.037 -14.610 3.062 1.00 20.24 H new ATOM 0 HD3 PRO A 4 -6.329 -13.792 4.440 1.00 20.24 H new ATOM 42 N ASP A 5 -8.093 -11.324 0.775 1.00 42.32 N ATOM 43 CA ASP A 5 -8.857 -10.818 -0.383 1.00 1.12 C ATOM 44 C ASP A 5 -10.081 -9.985 0.069 1.00 11.30 C ATOM 45 O ASP A 5 -10.352 -8.915 -0.493 1.00 0.24 O ATOM 46 CB ASP A 5 -9.307 -12.006 -1.280 1.00 43.34 C ATOM 47 CG ASP A 5 -10.085 -11.563 -2.531 1.00 72.14 C ATOM 48 OD1 ASP A 5 -9.464 -10.995 -3.450 1.00 64.32 O ATOM 49 OD2 ASP A 5 -11.320 -11.771 -2.604 1.00 14.21 O ATOM 0 H ASP A 5 -8.020 -12.341 0.793 1.00 42.32 H new ATOM 0 HA ASP A 5 -8.207 -10.161 -0.960 1.00 1.12 H new ATOM 0 HB2 ASP A 5 -8.428 -12.572 -1.589 1.00 43.34 H new ATOM 0 HB3 ASP A 5 -9.930 -12.680 -0.693 1.00 43.34 H new ATOM 54 N GLU A 6 -10.802 -10.490 1.083 1.00 42.53 N ATOM 55 CA GLU A 6 -11.974 -9.803 1.665 1.00 74.24 C ATOM 56 C GLU A 6 -11.560 -8.537 2.443 1.00 70.54 C ATOM 57 O GLU A 6 -12.265 -7.525 2.394 1.00 32.22 O ATOM 58 CB GLU A 6 -12.772 -10.766 2.589 1.00 2.22 C ATOM 59 CG GLU A 6 -13.508 -11.901 1.851 1.00 24.14 C ATOM 60 CD GLU A 6 -14.590 -11.389 0.878 1.00 30.10 C ATOM 61 OE1 GLU A 6 -15.638 -10.890 1.350 1.00 62.21 O ATOM 62 OE2 GLU A 6 -14.396 -11.462 -0.358 1.00 14.21 O ATOM 0 H GLU A 6 -10.592 -11.385 1.524 1.00 42.53 H new ATOM 0 HA GLU A 6 -12.616 -9.495 0.840 1.00 74.24 H new ATOM 0 HB2 GLU A 6 -12.086 -11.206 3.312 1.00 2.22 H new ATOM 0 HB3 GLU A 6 -13.501 -10.185 3.154 1.00 2.22 H new ATOM 0 HG2 GLU A 6 -12.782 -12.496 1.297 1.00 24.14 H new ATOM 0 HG3 GLU A 6 -13.970 -12.563 2.584 1.00 24.14 H new ATOM 69 N ASN A 7 -10.416 -8.608 3.160 1.00 62.25 N ATOM 70 CA ASN A 7 -9.909 -7.479 3.980 1.00 71.12 C ATOM 71 C ASN A 7 -9.499 -6.277 3.097 1.00 51.51 C ATOM 72 O ASN A 7 -9.621 -5.124 3.531 1.00 62.31 O ATOM 73 CB ASN A 7 -8.731 -7.921 4.888 1.00 64.22 C ATOM 74 CG ASN A 7 -9.150 -8.940 5.957 1.00 24.23 C ATOM 75 OD1 ASN A 7 -8.955 -10.220 5.692 1.00 51.53 O flip ATOM 76 ND2 ASN A 7 -9.630 -8.575 7.030 1.00 4.24 N flip ATOM 0 H ASN A 7 -9.823 -9.437 3.189 1.00 62.25 H new ATOM 0 HA ASN A 7 -10.727 -7.158 4.625 1.00 71.12 H new ATOM 0 HB2 ASN A 7 -7.945 -8.354 4.269 1.00 64.22 H new ATOM 0 HB3 ASN A 7 -8.306 -7.044 5.376 1.00 64.22 H new ATOM 0 HD21 ASN A 7 -9.772 -7.582 7.214 1.00 4.24 H new ATOM 0 HD22 ASN A 7 -9.886 -9.266 7.736 1.00 4.24 H new ATOM 83 N ILE A 8 -9.038 -6.573 1.857 1.00 72.20 N ATOM 84 CA ILE A 8 -8.687 -5.559 0.829 1.00 21.04 C ATOM 85 C ILE A 8 -9.849 -4.574 0.600 1.00 72.34 C ATOM 86 O ILE A 8 -9.622 -3.362 0.549 1.00 12.44 O ATOM 87 CB ILE A 8 -8.294 -6.254 -0.536 1.00 65.52 C ATOM 88 CG1 ILE A 8 -6.968 -7.044 -0.371 1.00 53.03 C ATOM 89 CG2 ILE A 8 -8.200 -5.253 -1.721 1.00 34.01 C ATOM 90 CD1 ILE A 8 -6.632 -7.986 -1.506 1.00 23.22 C ATOM 0 H ILE A 8 -8.898 -7.532 1.538 1.00 72.20 H new ATOM 0 HA ILE A 8 -7.828 -5.000 1.200 1.00 21.04 H new ATOM 0 HB ILE A 8 -9.097 -6.947 -0.786 1.00 65.52 H new ATOM 0 HG12 ILE A 8 -6.151 -6.331 -0.258 1.00 53.03 H new ATOM 0 HG13 ILE A 8 -7.019 -7.619 0.554 1.00 53.03 H new ATOM 0 HG21 ILE A 8 -7.927 -5.789 -2.630 1.00 34.01 H new ATOM 0 HG22 ILE A 8 -9.165 -4.766 -1.863 1.00 34.01 H new ATOM 0 HG23 ILE A 8 -7.442 -4.501 -1.502 1.00 34.01 H new ATOM 0 HD11 ILE A 8 -5.688 -8.489 -1.294 1.00 23.22 H new ATOM 0 HD12 ILE A 8 -7.423 -8.728 -1.609 1.00 23.22 H new ATOM 0 HD13 ILE A 8 -6.542 -7.421 -2.434 1.00 23.22 H new ATOM 102 N ALA A 9 -11.084 -5.120 0.519 1.00 10.15 N ATOM 103 CA ALA A 9 -12.315 -4.343 0.262 1.00 72.05 C ATOM 104 C ALA A 9 -12.513 -3.222 1.292 1.00 23.20 C ATOM 105 O ALA A 9 -12.891 -2.106 0.939 1.00 34.20 O ATOM 106 CB ALA A 9 -13.531 -5.282 0.254 1.00 65.01 C ATOM 0 H ALA A 9 -11.254 -6.119 0.631 1.00 10.15 H new ATOM 0 HA ALA A 9 -12.213 -3.870 -0.715 1.00 72.05 H new ATOM 0 HB1 ALA A 9 -14.436 -4.704 0.064 1.00 65.01 H new ATOM 0 HB2 ALA A 9 -13.408 -6.030 -0.529 1.00 65.01 H new ATOM 0 HB3 ALA A 9 -13.614 -5.778 1.221 1.00 65.01 H new ATOM 112 N LYS A 10 -12.215 -3.547 2.562 1.00 60.11 N ATOM 113 CA LYS A 10 -12.333 -2.621 3.697 1.00 43.02 C ATOM 114 C LYS A 10 -11.309 -1.471 3.571 1.00 3.34 C ATOM 115 O LYS A 10 -11.627 -0.309 3.856 1.00 51.51 O ATOM 116 CB LYS A 10 -12.125 -3.400 5.018 1.00 41.34 C ATOM 117 CG LYS A 10 -12.239 -2.549 6.301 1.00 62.22 C ATOM 118 CD LYS A 10 -12.003 -3.383 7.582 1.00 20.01 C ATOM 119 CE LYS A 10 -12.079 -2.538 8.860 1.00 42.25 C ATOM 120 NZ LYS A 10 -11.767 -3.336 10.071 1.00 0.53 N ATOM 0 H LYS A 10 -11.881 -4.473 2.830 1.00 60.11 H new ATOM 0 HA LYS A 10 -13.329 -2.179 3.697 1.00 43.02 H new ATOM 0 HB2 LYS A 10 -12.859 -4.205 5.067 1.00 41.34 H new ATOM 0 HB3 LYS A 10 -11.140 -3.867 4.996 1.00 41.34 H new ATOM 0 HG2 LYS A 10 -11.514 -1.736 6.261 1.00 62.22 H new ATOM 0 HG3 LYS A 10 -13.228 -2.092 6.345 1.00 62.22 H new ATOM 0 HD2 LYS A 10 -12.745 -4.180 7.634 1.00 20.01 H new ATOM 0 HD3 LYS A 10 -11.025 -3.861 7.525 1.00 20.01 H new ATOM 0 HE2 LYS A 10 -11.381 -1.704 8.785 1.00 42.25 H new ATOM 0 HE3 LYS A 10 -13.078 -2.111 8.954 1.00 42.25 H new ATOM 0 HZ1 LYS A 10 -11.829 -2.728 10.913 1.00 0.53 H new ATOM 0 HZ2 LYS A 10 -12.448 -4.117 10.157 1.00 0.53 H new ATOM 0 HZ3 LYS A 10 -10.805 -3.723 9.994 1.00 0.53 H new ATOM 134 N PHE A 11 -10.082 -1.817 3.123 1.00 34.34 N ATOM 135 CA PHE A 11 -9.006 -0.831 2.880 1.00 53.02 C ATOM 136 C PHE A 11 -9.328 0.041 1.652 1.00 60.22 C ATOM 137 O PHE A 11 -8.893 1.190 1.580 1.00 73.10 O ATOM 138 CB PHE A 11 -7.633 -1.536 2.692 1.00 74.12 C ATOM 139 CG PHE A 11 -7.209 -2.416 3.870 1.00 2.13 C ATOM 140 CD1 PHE A 11 -7.249 -1.925 5.176 1.00 10.35 C ATOM 141 CD2 PHE A 11 -6.778 -3.734 3.676 1.00 2.43 C ATOM 142 CE1 PHE A 11 -6.880 -2.719 6.246 1.00 4.34 C ATOM 143 CE2 PHE A 11 -6.412 -4.528 4.748 1.00 5.24 C ATOM 144 CZ PHE A 11 -6.460 -4.019 6.031 1.00 45.24 C ATOM 0 H PHE A 11 -9.811 -2.779 2.921 1.00 34.34 H new ATOM 0 HA PHE A 11 -8.944 -0.187 3.757 1.00 53.02 H new ATOM 0 HB2 PHE A 11 -7.673 -2.149 1.792 1.00 74.12 H new ATOM 0 HB3 PHE A 11 -6.868 -0.777 2.527 1.00 74.12 H new ATOM 0 HD1 PHE A 11 -7.573 -0.910 5.353 1.00 10.35 H new ATOM 0 HD2 PHE A 11 -6.731 -4.137 2.675 1.00 2.43 H new ATOM 0 HE1 PHE A 11 -6.920 -2.324 7.250 1.00 4.34 H new ATOM 0 HE2 PHE A 11 -6.089 -5.545 4.582 1.00 5.24 H new ATOM 0 HZ PHE A 11 -6.169 -4.637 6.868 1.00 45.24 H new ATOM 154 N GLU A 12 -10.097 -0.526 0.694 1.00 53.33 N ATOM 155 CA GLU A 12 -10.554 0.192 -0.515 1.00 71.31 C ATOM 156 C GLU A 12 -11.666 1.188 -0.172 1.00 75.30 C ATOM 157 O GLU A 12 -11.749 2.247 -0.789 1.00 63.15 O ATOM 158 CB GLU A 12 -11.034 -0.797 -1.606 1.00 51.11 C ATOM 159 CG GLU A 12 -9.910 -1.677 -2.176 1.00 62.01 C ATOM 160 CD GLU A 12 -10.408 -2.663 -3.237 1.00 22.45 C ATOM 161 OE1 GLU A 12 -11.070 -3.648 -2.870 1.00 71.43 O ATOM 162 OE2 GLU A 12 -10.156 -2.449 -4.440 1.00 55.53 O ATOM 0 H GLU A 12 -10.417 -1.493 0.739 1.00 53.33 H new ATOM 0 HA GLU A 12 -9.703 0.747 -0.910 1.00 71.31 H new ATOM 0 HB2 GLU A 12 -11.809 -1.438 -1.187 1.00 51.11 H new ATOM 0 HB3 GLU A 12 -11.491 -0.234 -2.420 1.00 51.11 H new ATOM 0 HG2 GLU A 12 -9.141 -1.039 -2.612 1.00 62.01 H new ATOM 0 HG3 GLU A 12 -9.441 -2.231 -1.363 1.00 62.01 H new ATOM 169 N LYS A 13 -12.513 0.846 0.819 1.00 22.12 N ATOM 170 CA LYS A 13 -13.559 1.763 1.320 1.00 35.01 C ATOM 171 C LYS A 13 -12.912 2.934 2.069 1.00 10.13 C ATOM 172 O LYS A 13 -13.363 4.084 1.967 1.00 22.34 O ATOM 173 CB LYS A 13 -14.577 1.020 2.229 1.00 35.12 C ATOM 174 CG LYS A 13 -15.381 -0.092 1.514 1.00 64.04 C ATOM 175 CD LYS A 13 -16.120 0.388 0.239 1.00 0.41 C ATOM 176 CE LYS A 13 -17.119 1.529 0.503 1.00 72.24 C ATOM 177 NZ LYS A 13 -17.786 1.966 -0.747 1.00 53.42 N ATOM 0 H LYS A 13 -12.494 -0.059 1.289 1.00 22.12 H new ATOM 0 HA LYS A 13 -14.111 2.153 0.465 1.00 35.01 H new ATOM 0 HB2 LYS A 13 -14.041 0.580 3.070 1.00 35.12 H new ATOM 0 HB3 LYS A 13 -15.275 1.748 2.642 1.00 35.12 H new ATOM 0 HG2 LYS A 13 -14.703 -0.902 1.246 1.00 64.04 H new ATOM 0 HG3 LYS A 13 -16.110 -0.505 2.211 1.00 64.04 H new ATOM 0 HD2 LYS A 13 -15.385 0.721 -0.494 1.00 0.41 H new ATOM 0 HD3 LYS A 13 -16.651 -0.455 -0.203 1.00 0.41 H new ATOM 0 HE2 LYS A 13 -17.870 1.198 1.221 1.00 72.24 H new ATOM 0 HE3 LYS A 13 -16.598 2.374 0.953 1.00 72.24 H new ATOM 0 HZ1 LYS A 13 -18.452 2.736 -0.534 1.00 53.42 H new ATOM 0 HZ2 LYS A 13 -17.071 2.304 -1.422 1.00 53.42 H new ATOM 0 HZ3 LYS A 13 -18.303 1.165 -1.163 1.00 53.42 H new ATOM 191 N ALA A 14 -11.827 2.612 2.800 1.00 42.44 N ATOM 192 CA ALA A 14 -10.991 3.600 3.489 1.00 1.53 C ATOM 193 C ALA A 14 -10.191 4.443 2.476 1.00 63.33 C ATOM 194 O ALA A 14 -9.893 5.605 2.739 1.00 51.40 O ATOM 195 CB ALA A 14 -10.047 2.896 4.477 1.00 61.44 C ATOM 0 H ALA A 14 -11.509 1.651 2.926 1.00 42.44 H new ATOM 0 HA ALA A 14 -11.640 4.275 4.047 1.00 1.53 H new ATOM 0 HB1 ALA A 14 -9.431 3.639 4.983 1.00 61.44 H new ATOM 0 HB2 ALA A 14 -10.634 2.348 5.214 1.00 61.44 H new ATOM 0 HB3 ALA A 14 -9.406 2.201 3.935 1.00 61.44 H new ATOM 201 N TYR A 15 -9.871 3.829 1.312 1.00 14.34 N ATOM 202 CA TYR A 15 -9.098 4.454 0.217 1.00 1.05 C ATOM 203 C TYR A 15 -9.945 5.492 -0.540 1.00 54.14 C ATOM 204 O TYR A 15 -9.453 6.573 -0.873 1.00 12.22 O ATOM 205 CB TYR A 15 -8.605 3.348 -0.766 1.00 24.42 C ATOM 206 CG TYR A 15 -7.809 3.840 -1.987 1.00 53.22 C ATOM 207 CD1 TYR A 15 -6.465 4.178 -1.875 1.00 31.14 C ATOM 208 CD2 TYR A 15 -8.399 3.970 -3.251 1.00 2.15 C ATOM 209 CE1 TYR A 15 -5.741 4.621 -2.961 1.00 1.13 C ATOM 210 CE2 TYR A 15 -7.675 4.415 -4.339 1.00 51.24 C ATOM 211 CZ TYR A 15 -6.342 4.741 -4.184 1.00 45.11 C ATOM 212 OH TYR A 15 -5.607 5.190 -5.263 1.00 4.22 O ATOM 0 H TYR A 15 -10.148 2.869 1.106 1.00 14.34 H new ATOM 0 HA TYR A 15 -8.241 4.971 0.649 1.00 1.05 H new ATOM 0 HB2 TYR A 15 -7.983 2.646 -0.210 1.00 24.42 H new ATOM 0 HB3 TYR A 15 -9.473 2.793 -1.122 1.00 24.42 H new ATOM 0 HD1 TYR A 15 -5.977 4.091 -0.915 1.00 31.14 H new ATOM 0 HD2 TYR A 15 -9.441 3.717 -3.377 1.00 2.15 H new ATOM 0 HE1 TYR A 15 -4.697 4.874 -2.846 1.00 1.13 H new ATOM 0 HE2 TYR A 15 -8.148 4.508 -5.305 1.00 51.24 H new ATOM 0 HH TYR A 15 -6.178 5.218 -6.059 1.00 4.22 H new ATOM 222 N LYS A 16 -11.210 5.131 -0.834 1.00 34.05 N ATOM 223 CA LYS A 16 -12.123 5.980 -1.631 1.00 12.54 C ATOM 224 C LYS A 16 -12.671 7.144 -0.792 1.00 41.03 C ATOM 225 O LYS A 16 -12.912 8.236 -1.323 1.00 13.43 O ATOM 226 CB LYS A 16 -13.276 5.136 -2.232 1.00 23.32 C ATOM 227 CG LYS A 16 -12.811 4.004 -3.178 1.00 11.12 C ATOM 228 CD LYS A 16 -11.980 4.513 -4.382 1.00 53.33 C ATOM 229 CE LYS A 16 -11.481 3.363 -5.278 1.00 74.42 C ATOM 230 NZ LYS A 16 -12.600 2.606 -5.903 1.00 10.01 N ATOM 0 H LYS A 16 -11.626 4.251 -0.530 1.00 34.05 H new ATOM 0 HA LYS A 16 -11.551 6.406 -2.455 1.00 12.54 H new ATOM 0 HB2 LYS A 16 -13.853 4.698 -1.417 1.00 23.32 H new ATOM 0 HB3 LYS A 16 -13.948 5.798 -2.779 1.00 23.32 H new ATOM 0 HG2 LYS A 16 -12.215 3.288 -2.611 1.00 11.12 H new ATOM 0 HG3 LYS A 16 -13.685 3.468 -3.549 1.00 11.12 H new ATOM 0 HD2 LYS A 16 -12.587 5.196 -4.976 1.00 53.33 H new ATOM 0 HD3 LYS A 16 -11.125 5.082 -4.016 1.00 53.33 H new ATOM 0 HE2 LYS A 16 -10.838 3.767 -6.060 1.00 74.42 H new ATOM 0 HE3 LYS A 16 -10.871 2.682 -4.685 1.00 74.42 H new ATOM 0 HZ1 LYS A 16 -12.216 1.910 -6.574 1.00 10.01 H new ATOM 0 HZ2 LYS A 16 -13.141 2.113 -5.164 1.00 10.01 H new ATOM 0 HZ3 LYS A 16 -13.226 3.265 -6.408 1.00 10.01 H new ATOM 244 N LYS A 17 -12.868 6.897 0.521 1.00 1.34 N ATOM 245 CA LYS A 17 -13.232 7.956 1.475 1.00 55.20 C ATOM 246 C LYS A 17 -12.048 8.925 1.641 1.00 41.44 C ATOM 247 O LYS A 17 -12.225 10.139 1.607 1.00 22.41 O ATOM 248 CB LYS A 17 -13.669 7.380 2.854 1.00 12.11 C ATOM 249 CG LYS A 17 -14.143 8.464 3.864 1.00 4.44 C ATOM 250 CD LYS A 17 -15.350 9.284 3.334 1.00 74.32 C ATOM 251 CE LYS A 17 -15.637 10.545 4.162 1.00 51.14 C ATOM 252 NZ LYS A 17 -16.039 10.236 5.558 1.00 21.12 N ATOM 0 H LYS A 17 -12.780 5.971 0.940 1.00 1.34 H new ATOM 0 HA LYS A 17 -14.091 8.493 1.072 1.00 55.20 H new ATOM 0 HB2 LYS A 17 -14.476 6.663 2.699 1.00 12.11 H new ATOM 0 HB3 LYS A 17 -12.834 6.831 3.289 1.00 12.11 H new ATOM 0 HG2 LYS A 17 -14.418 7.985 4.804 1.00 4.44 H new ATOM 0 HG3 LYS A 17 -13.316 9.140 4.081 1.00 4.44 H new ATOM 0 HD2 LYS A 17 -15.159 9.572 2.300 1.00 74.32 H new ATOM 0 HD3 LYS A 17 -16.237 8.651 3.330 1.00 74.32 H new ATOM 0 HE2 LYS A 17 -14.748 11.176 4.176 1.00 51.14 H new ATOM 0 HE3 LYS A 17 -16.428 11.119 3.679 1.00 51.14 H new ATOM 0 HZ1 LYS A 17 -16.220 11.122 6.071 1.00 21.12 H new ATOM 0 HZ2 LYS A 17 -16.903 9.657 5.550 1.00 21.12 H new ATOM 0 HZ3 LYS A 17 -15.275 9.712 6.031 1.00 21.12 H new ATOM 266 N ALA A 18 -10.840 8.349 1.786 1.00 32.53 N ATOM 267 CA ALA A 18 -9.572 9.099 1.821 1.00 33.33 C ATOM 268 C ALA A 18 -9.425 10.013 0.581 1.00 52.12 C ATOM 269 O ALA A 18 -9.052 11.182 0.700 1.00 44.21 O ATOM 270 CB ALA A 18 -8.423 8.111 1.852 1.00 2.30 C ATOM 0 H ALA A 18 -10.716 7.341 1.883 1.00 32.53 H new ATOM 0 HA ALA A 18 -9.564 9.729 2.710 1.00 33.33 H new ATOM 0 HB1 ALA A 18 -7.478 8.653 1.878 1.00 2.30 H new ATOM 0 HB2 ALA A 18 -8.506 7.484 2.740 1.00 2.30 H new ATOM 0 HB3 ALA A 18 -8.458 7.485 0.961 1.00 2.30 H new ATOM 276 N GLU A 19 -9.762 9.435 -0.592 1.00 22.21 N ATOM 277 CA GLU A 19 -9.631 10.075 -1.917 1.00 41.33 C ATOM 278 C GLU A 19 -10.488 11.344 -2.024 1.00 70.30 C ATOM 279 O GLU A 19 -9.992 12.397 -2.442 1.00 31.51 O ATOM 280 CB GLU A 19 -10.027 9.061 -3.028 1.00 52.33 C ATOM 281 CG GLU A 19 -10.020 9.634 -4.467 1.00 31.51 C ATOM 282 CD GLU A 19 -10.475 8.627 -5.535 1.00 33.24 C ATOM 283 OE1 GLU A 19 -11.579 8.063 -5.398 1.00 12.41 O ATOM 284 OE2 GLU A 19 -9.737 8.392 -6.514 1.00 70.10 O ATOM 0 H GLU A 19 -10.141 8.489 -0.644 1.00 22.21 H new ATOM 0 HA GLU A 19 -8.591 10.373 -2.047 1.00 41.33 H new ATOM 0 HB2 GLU A 19 -9.343 8.214 -2.987 1.00 52.33 H new ATOM 0 HB3 GLU A 19 -11.024 8.677 -2.810 1.00 52.33 H new ATOM 0 HG2 GLU A 19 -10.670 10.508 -4.504 1.00 31.51 H new ATOM 0 HG3 GLU A 19 -9.013 9.976 -4.708 1.00 31.51 H new ATOM 291 N GLU A 20 -11.773 11.238 -1.629 1.00 51.45 N ATOM 292 CA GLU A 20 -12.733 12.363 -1.726 1.00 33.55 C ATOM 293 C GLU A 20 -12.443 13.442 -0.659 1.00 34.20 C ATOM 294 O GLU A 20 -12.898 14.585 -0.788 1.00 31.50 O ATOM 295 CB GLU A 20 -14.189 11.852 -1.611 1.00 35.43 C ATOM 296 CG GLU A 20 -14.529 11.232 -0.246 1.00 14.02 C ATOM 297 CD GLU A 20 -15.976 10.752 -0.146 1.00 73.03 C ATOM 298 OE1 GLU A 20 -16.880 11.600 -0.015 1.00 32.22 O ATOM 299 OE2 GLU A 20 -16.220 9.529 -0.224 1.00 1.30 O ATOM 0 H GLU A 20 -12.173 10.385 -1.239 1.00 51.45 H new ATOM 0 HA GLU A 20 -12.608 12.824 -2.706 1.00 33.55 H new ATOM 0 HB2 GLU A 20 -14.870 12.681 -1.801 1.00 35.43 H new ATOM 0 HB3 GLU A 20 -14.365 11.110 -2.390 1.00 35.43 H new ATOM 0 HG2 GLU A 20 -13.861 10.391 -0.059 1.00 14.02 H new ATOM 0 HG3 GLU A 20 -14.342 11.968 0.536 1.00 14.02 H new ATOM 306 N LEU A 21 -11.708 13.054 0.398 1.00 35.30 N ATOM 307 CA LEU A 21 -11.191 13.988 1.421 1.00 72.22 C ATOM 308 C LEU A 21 -9.863 14.641 0.963 1.00 43.42 C ATOM 309 O LEU A 21 -9.372 15.558 1.620 1.00 32.31 O ATOM 310 CB LEU A 21 -10.981 13.245 2.772 1.00 14.42 C ATOM 311 CG LEU A 21 -12.259 12.640 3.430 1.00 40.02 C ATOM 312 CD1 LEU A 21 -11.906 11.752 4.646 1.00 12.54 C ATOM 313 CD2 LEU A 21 -13.271 13.741 3.807 1.00 11.42 C ATOM 0 H LEU A 21 -11.454 12.081 0.570 1.00 35.30 H new ATOM 0 HA LEU A 21 -11.929 14.778 1.558 1.00 72.22 H new ATOM 0 HB2 LEU A 21 -10.264 12.440 2.613 1.00 14.42 H new ATOM 0 HB3 LEU A 21 -10.528 13.940 3.479 1.00 14.42 H new ATOM 0 HG LEU A 21 -12.735 11.998 2.689 1.00 40.02 H new ATOM 0 HD11 LEU A 21 -12.821 11.348 5.079 1.00 12.54 H new ATOM 0 HD12 LEU A 21 -11.264 10.932 4.324 1.00 12.54 H new ATOM 0 HD13 LEU A 21 -11.384 12.349 5.393 1.00 12.54 H new ATOM 0 HD21 LEU A 21 -14.150 13.286 4.263 1.00 11.42 H new ATOM 0 HD22 LEU A 21 -12.811 14.431 4.514 1.00 11.42 H new ATOM 0 HD23 LEU A 21 -13.568 14.285 2.910 1.00 11.42 H new ATOM 325 N ASN A 22 -9.300 14.125 -0.161 1.00 50.00 N ATOM 326 CA ASN A 22 -7.996 14.554 -0.742 1.00 51.02 C ATOM 327 C ASN A 22 -6.818 14.189 0.211 1.00 50.33 C ATOM 328 O ASN A 22 -5.698 14.682 0.071 1.00 2.33 O ATOM 329 CB ASN A 22 -8.042 16.082 -1.109 1.00 21.33 C ATOM 330 CG ASN A 22 -6.830 16.602 -1.904 1.00 14.24 C ATOM 331 OD1 ASN A 22 -6.791 16.520 -3.131 1.00 4.42 O ATOM 332 ND2 ASN A 22 -5.847 17.169 -1.216 1.00 64.22 N ATOM 0 H ASN A 22 -9.747 13.384 -0.701 1.00 50.00 H new ATOM 0 HA ASN A 22 -7.817 14.010 -1.670 1.00 51.02 H new ATOM 0 HB2 ASN A 22 -8.945 16.273 -1.688 1.00 21.33 H new ATOM 0 HB3 ASN A 22 -8.126 16.658 -0.188 1.00 21.33 H new ATOM 0 HD21 ASN A 22 -5.036 17.549 -1.704 1.00 64.22 H new ATOM 0 HD22 ASN A 22 -5.903 17.225 -0.199 1.00 64.22 H new ATOM 339 N GLN A 23 -7.069 13.233 1.125 1.00 50.31 N ATOM 340 CA GLN A 23 -6.075 12.772 2.104 1.00 61.54 C ATOM 341 C GLN A 23 -5.345 11.562 1.534 1.00 30.23 C ATOM 342 O GLN A 23 -5.784 10.414 1.687 1.00 53.42 O ATOM 343 CB GLN A 23 -6.734 12.450 3.472 1.00 74.45 C ATOM 344 CG GLN A 23 -7.353 13.671 4.179 1.00 43.32 C ATOM 345 CD GLN A 23 -7.727 13.392 5.634 1.00 43.34 C ATOM 346 OE1 GLN A 23 -8.942 12.936 5.874 1.00 45.33 O flip ATOM 347 NE2 GLN A 23 -6.914 13.580 6.542 1.00 60.35 N flip ATOM 0 H GLN A 23 -7.969 12.760 1.203 1.00 50.31 H new ATOM 0 HA GLN A 23 -5.354 13.569 2.288 1.00 61.54 H new ATOM 0 HB2 GLN A 23 -7.510 11.700 3.321 1.00 74.45 H new ATOM 0 HB3 GLN A 23 -5.985 12.006 4.128 1.00 74.45 H new ATOM 0 HG2 GLN A 23 -6.647 14.501 4.144 1.00 43.32 H new ATOM 0 HG3 GLN A 23 -8.243 13.986 3.635 1.00 43.32 H new ATOM 0 HE21 GLN A 23 -5.982 13.933 6.327 1.00 60.35 H new ATOM 0 HE22 GLN A 23 -7.174 13.382 7.508 1.00 60.35 H new ATOM 356 N GLY A 24 -4.249 11.853 0.824 1.00 35.25 N ATOM 357 CA GLY A 24 -3.434 10.838 0.181 1.00 10.52 C ATOM 358 C GLY A 24 -2.664 9.966 1.173 1.00 53.32 C ATOM 359 O GLY A 24 -2.269 8.853 0.833 1.00 74.02 O ATOM 0 H GLY A 24 -3.909 12.804 0.684 1.00 35.25 H new ATOM 0 HA2 GLY A 24 -4.073 10.202 -0.432 1.00 10.52 H new ATOM 0 HA3 GLY A 24 -2.727 11.322 -0.492 1.00 10.52 H new ATOM 363 N GLU A 25 -2.436 10.486 2.406 1.00 65.44 N ATOM 364 CA GLU A 25 -1.734 9.739 3.466 1.00 11.51 C ATOM 365 C GLU A 25 -2.529 8.468 3.821 1.00 60.03 C ATOM 366 O GLU A 25 -1.960 7.386 3.912 1.00 33.25 O ATOM 367 CB GLU A 25 -1.497 10.630 4.717 1.00 51.45 C ATOM 368 CG GLU A 25 -2.770 11.273 5.314 1.00 11.24 C ATOM 369 CD GLU A 25 -2.550 11.839 6.722 1.00 75.21 C ATOM 370 OE1 GLU A 25 -2.504 11.040 7.681 1.00 13.14 O ATOM 371 OE2 GLU A 25 -2.405 13.074 6.876 1.00 33.41 O ATOM 0 H GLU A 25 -2.731 11.422 2.685 1.00 65.44 H new ATOM 0 HA GLU A 25 -0.753 9.441 3.096 1.00 11.51 H new ATOM 0 HB2 GLU A 25 -1.017 10.027 5.488 1.00 51.45 H new ATOM 0 HB3 GLU A 25 -0.798 11.423 4.452 1.00 51.45 H new ATOM 0 HG2 GLU A 25 -3.110 12.073 4.656 1.00 11.24 H new ATOM 0 HG3 GLU A 25 -3.565 10.528 5.348 1.00 11.24 H new ATOM 378 N LEU A 26 -3.862 8.624 3.946 1.00 2.12 N ATOM 379 CA LEU A 26 -4.805 7.516 4.178 1.00 25.15 C ATOM 380 C LEU A 26 -4.798 6.549 2.976 1.00 22.13 C ATOM 381 O LEU A 26 -4.803 5.333 3.158 1.00 74.23 O ATOM 382 CB LEU A 26 -6.232 8.080 4.377 1.00 42.44 C ATOM 383 CG LEU A 26 -6.535 8.837 5.699 1.00 73.31 C ATOM 384 CD1 LEU A 26 -7.899 9.565 5.613 1.00 34.02 C ATOM 385 CD2 LEU A 26 -6.510 7.859 6.885 1.00 52.24 C ATOM 0 H LEU A 26 -4.318 9.535 3.888 1.00 2.12 H new ATOM 0 HA LEU A 26 -4.498 6.974 5.072 1.00 25.15 H new ATOM 0 HB2 LEU A 26 -6.443 8.756 3.548 1.00 42.44 H new ATOM 0 HB3 LEU A 26 -6.934 7.250 4.298 1.00 42.44 H new ATOM 0 HG LEU A 26 -5.763 9.590 5.855 1.00 73.31 H new ATOM 0 HD11 LEU A 26 -8.092 10.089 6.549 1.00 34.02 H new ATOM 0 HD12 LEU A 26 -7.877 10.283 4.793 1.00 34.02 H new ATOM 0 HD13 LEU A 26 -8.690 8.836 5.436 1.00 34.02 H new ATOM 0 HD21 LEU A 26 -6.724 8.400 7.807 1.00 52.24 H new ATOM 0 HD22 LEU A 26 -7.263 7.086 6.735 1.00 52.24 H new ATOM 0 HD23 LEU A 26 -5.525 7.397 6.955 1.00 52.24 H new ATOM 397 N MET A 27 -4.790 7.126 1.749 1.00 52.11 N ATOM 398 CA MET A 27 -4.791 6.352 0.489 1.00 32.13 C ATOM 399 C MET A 27 -3.526 5.493 0.349 1.00 21.32 C ATOM 400 O MET A 27 -3.582 4.367 -0.150 1.00 54.45 O ATOM 401 CB MET A 27 -4.927 7.284 -0.754 1.00 44.14 C ATOM 402 CG MET A 27 -6.272 8.009 -0.877 1.00 54.05 C ATOM 403 SD MET A 27 -6.612 8.604 -2.545 1.00 0.31 S ATOM 404 CE MET A 27 -5.179 9.615 -2.876 1.00 22.20 C ATOM 0 H MET A 27 -4.783 8.136 1.608 1.00 52.11 H new ATOM 0 HA MET A 27 -5.657 5.692 0.531 1.00 32.13 H new ATOM 0 HB2 MET A 27 -4.132 8.029 -0.719 1.00 44.14 H new ATOM 0 HB3 MET A 27 -4.768 6.690 -1.654 1.00 44.14 H new ATOM 0 HG2 MET A 27 -7.070 7.333 -0.570 1.00 54.05 H new ATOM 0 HG3 MET A 27 -6.286 8.853 -0.188 1.00 54.05 H new ATOM 0 HE1 MET A 27 -5.207 9.958 -3.910 1.00 22.20 H new ATOM 0 HE2 MET A 27 -5.179 10.476 -2.208 1.00 22.20 H new ATOM 0 HE3 MET A 27 -4.275 9.029 -2.712 1.00 22.20 H new ATOM 414 N GLY A 28 -2.393 6.045 0.814 1.00 62.24 N ATOM 415 CA GLY A 28 -1.110 5.365 0.765 1.00 51.23 C ATOM 416 C GLY A 28 -1.079 4.171 1.712 1.00 53.45 C ATOM 417 O GLY A 28 -0.602 3.097 1.343 1.00 55.21 O ATOM 0 H GLY A 28 -2.352 6.975 1.232 1.00 62.24 H new ATOM 0 HA2 GLY A 28 -0.913 5.029 -0.253 1.00 51.23 H new ATOM 0 HA3 GLY A 28 -0.316 6.063 1.030 1.00 51.23 H new ATOM 421 N ARG A 29 -1.608 4.378 2.943 1.00 75.33 N ATOM 422 CA ARG A 29 -1.679 3.328 3.988 1.00 54.04 C ATOM 423 C ARG A 29 -2.642 2.219 3.551 1.00 65.55 C ATOM 424 O ARG A 29 -2.431 1.052 3.868 1.00 33.43 O ATOM 425 CB ARG A 29 -2.142 3.921 5.348 1.00 22.24 C ATOM 426 CG ARG A 29 -1.277 5.084 5.865 1.00 33.05 C ATOM 427 CD ARG A 29 -1.818 5.739 7.161 1.00 75.14 C ATOM 428 NE ARG A 29 -1.508 7.182 7.247 1.00 33.31 N ATOM 429 CZ ARG A 29 -0.290 7.751 7.260 1.00 62.03 C ATOM 430 NH1 ARG A 29 0.843 7.052 7.181 1.00 30.12 N ATOM 431 NH2 ARG A 29 -0.222 9.060 7.389 1.00 31.02 N ATOM 0 H ARG A 29 -1.996 5.274 3.238 1.00 75.33 H new ATOM 0 HA ARG A 29 -0.680 2.912 4.118 1.00 54.04 H new ATOM 0 HB2 ARG A 29 -3.171 4.267 5.248 1.00 22.24 H new ATOM 0 HB3 ARG A 29 -2.144 3.127 6.094 1.00 22.24 H new ATOM 0 HG2 ARG A 29 -0.266 4.719 6.048 1.00 33.05 H new ATOM 0 HG3 ARG A 29 -1.205 5.845 5.087 1.00 33.05 H new ATOM 0 HD2 ARG A 29 -2.898 5.601 7.209 1.00 75.14 H new ATOM 0 HD3 ARG A 29 -1.393 5.229 8.025 1.00 75.14 H new ATOM 0 HE ARG A 29 -2.306 7.815 7.303 1.00 33.31 H new ATOM 0 HH11 ARG A 29 0.811 6.035 7.106 1.00 30.12 H new ATOM 0 HH12 ARG A 29 1.742 7.534 7.195 1.00 30.12 H new ATOM 0 HH21 ARG A 29 -1.077 9.609 7.475 1.00 31.02 H new ATOM 0 HH22 ARG A 29 0.686 9.525 7.403 1.00 31.02 H new ATOM 445 N ALA A 30 -3.697 2.625 2.814 1.00 62.33 N ATOM 446 CA ALA A 30 -4.690 1.710 2.243 1.00 13.24 C ATOM 447 C ALA A 30 -4.022 0.765 1.234 1.00 40.11 C ATOM 448 O ALA A 30 -4.142 -0.449 1.368 1.00 60.25 O ATOM 449 CB ALA A 30 -5.834 2.499 1.583 1.00 10.43 C ATOM 0 H ALA A 30 -3.879 3.606 2.601 1.00 62.33 H new ATOM 0 HA ALA A 30 -5.115 1.109 3.046 1.00 13.24 H new ATOM 0 HB1 ALA A 30 -6.562 1.804 1.165 1.00 10.43 H new ATOM 0 HB2 ALA A 30 -6.320 3.128 2.329 1.00 10.43 H new ATOM 0 HB3 ALA A 30 -5.432 3.126 0.787 1.00 10.43 H new ATOM 455 N LEU A 31 -3.271 1.349 0.266 1.00 44.40 N ATOM 456 CA LEU A 31 -2.535 0.587 -0.771 1.00 63.24 C ATOM 457 C LEU A 31 -1.436 -0.289 -0.143 1.00 62.23 C ATOM 458 O LEU A 31 -1.163 -1.387 -0.626 1.00 44.40 O ATOM 459 CB LEU A 31 -1.902 1.547 -1.819 1.00 62.02 C ATOM 460 CG LEU A 31 -2.904 2.370 -2.680 1.00 65.04 C ATOM 461 CD1 LEU A 31 -2.168 3.354 -3.619 1.00 3.44 C ATOM 462 CD2 LEU A 31 -3.863 1.440 -3.460 1.00 20.02 C ATOM 0 H LEU A 31 -3.160 2.360 0.184 1.00 44.40 H new ATOM 0 HA LEU A 31 -3.255 -0.061 -1.271 1.00 63.24 H new ATOM 0 HB2 LEU A 31 -1.246 2.243 -1.296 1.00 62.02 H new ATOM 0 HB3 LEU A 31 -1.275 0.959 -2.489 1.00 62.02 H new ATOM 0 HG LEU A 31 -3.511 2.970 -2.002 1.00 65.04 H new ATOM 0 HD11 LEU A 31 -2.898 3.912 -4.205 1.00 3.44 H new ATOM 0 HD12 LEU A 31 -1.573 4.048 -3.025 1.00 3.44 H new ATOM 0 HD13 LEU A 31 -1.514 2.797 -4.289 1.00 3.44 H new ATOM 0 HD21 LEU A 31 -4.552 2.042 -4.053 1.00 20.02 H new ATOM 0 HD22 LEU A 31 -3.285 0.793 -4.121 1.00 20.02 H new ATOM 0 HD23 LEU A 31 -4.429 0.828 -2.757 1.00 20.02 H new ATOM 474 N TYR A 32 -0.817 0.226 0.938 1.00 1.13 N ATOM 475 CA TYR A 32 0.231 -0.485 1.692 1.00 75.41 C ATOM 476 C TYR A 32 -0.350 -1.776 2.313 1.00 75.23 C ATOM 477 O TYR A 32 0.232 -2.853 2.179 1.00 22.23 O ATOM 478 CB TYR A 32 0.838 0.439 2.796 1.00 25.31 C ATOM 479 CG TYR A 32 1.905 -0.247 3.670 1.00 74.44 C ATOM 480 CD1 TYR A 32 3.197 -0.469 3.183 1.00 44.14 C ATOM 481 CD2 TYR A 32 1.617 -0.709 4.964 1.00 34.13 C ATOM 482 CE1 TYR A 32 4.153 -1.114 3.943 1.00 61.11 C ATOM 483 CE2 TYR A 32 2.574 -1.362 5.721 1.00 23.41 C ATOM 484 CZ TYR A 32 3.838 -1.562 5.202 1.00 45.54 C ATOM 485 OH TYR A 32 4.790 -2.225 5.950 1.00 72.20 O ATOM 0 H TYR A 32 -1.032 1.150 1.313 1.00 1.13 H new ATOM 0 HA TYR A 32 1.033 -0.759 1.007 1.00 75.41 H new ATOM 0 HB2 TYR A 32 1.281 1.314 2.320 1.00 25.31 H new ATOM 0 HB3 TYR A 32 0.033 0.798 3.438 1.00 25.31 H new ATOM 0 HD1 TYR A 32 3.453 -0.129 2.191 1.00 44.14 H new ATOM 0 HD2 TYR A 32 0.631 -0.552 5.376 1.00 34.13 H new ATOM 0 HE1 TYR A 32 5.147 -1.266 3.548 1.00 61.11 H new ATOM 0 HE2 TYR A 32 2.333 -1.714 6.713 1.00 23.41 H new ATOM 0 HH TYR A 32 5.675 -2.084 5.553 1.00 72.20 H new ATOM 495 N ASN A 33 -1.523 -1.643 2.967 1.00 64.50 N ATOM 496 CA ASN A 33 -2.206 -2.766 3.648 1.00 52.32 C ATOM 497 C ASN A 33 -2.720 -3.796 2.634 1.00 2.50 C ATOM 498 O ASN A 33 -2.574 -4.996 2.850 1.00 2.33 O ATOM 499 CB ASN A 33 -3.359 -2.246 4.548 1.00 65.43 C ATOM 500 CG ASN A 33 -2.871 -1.392 5.725 1.00 50.41 C ATOM 501 OD1 ASN A 33 -1.772 -1.585 6.242 1.00 33.41 O ATOM 502 ND2 ASN A 33 -3.682 -0.436 6.149 1.00 61.35 N ATOM 0 H ASN A 33 -2.023 -0.757 3.038 1.00 64.50 H new ATOM 0 HA ASN A 33 -1.478 -3.265 4.287 1.00 52.32 H new ATOM 0 HB2 ASN A 33 -4.047 -1.657 3.941 1.00 65.43 H new ATOM 0 HB3 ASN A 33 -3.922 -3.096 4.934 1.00 65.43 H new ATOM 0 HD21 ASN A 33 -3.401 0.164 6.924 1.00 61.35 H new ATOM 0 HD22 ASN A 33 -4.588 -0.300 5.700 1.00 61.35 H new ATOM 509 N ILE A 34 -3.292 -3.301 1.509 1.00 71.23 N ATOM 510 CA ILE A 34 -3.727 -4.147 0.374 1.00 14.13 C ATOM 511 C ILE A 34 -2.525 -4.947 -0.179 1.00 20.52 C ATOM 512 O ILE A 34 -2.646 -6.138 -0.494 1.00 65.12 O ATOM 513 CB ILE A 34 -4.376 -3.281 -0.784 1.00 30.00 C ATOM 514 CG1 ILE A 34 -5.680 -2.569 -0.294 1.00 34.52 C ATOM 515 CG2 ILE A 34 -4.663 -4.134 -2.049 1.00 14.42 C ATOM 516 CD1 ILE A 34 -6.263 -1.561 -1.281 1.00 71.40 C ATOM 0 H ILE A 34 -3.464 -2.306 1.365 1.00 71.23 H new ATOM 0 HA ILE A 34 -4.487 -4.836 0.743 1.00 14.13 H new ATOM 0 HB ILE A 34 -3.649 -2.516 -1.057 1.00 30.00 H new ATOM 0 HG12 ILE A 34 -6.434 -3.327 -0.081 1.00 34.52 H new ATOM 0 HG13 ILE A 34 -5.468 -2.057 0.645 1.00 34.52 H new ATOM 0 HG21 ILE A 34 -5.107 -3.504 -2.819 1.00 14.42 H new ATOM 0 HG22 ILE A 34 -3.730 -4.559 -2.421 1.00 14.42 H new ATOM 0 HG23 ILE A 34 -5.353 -4.939 -1.796 1.00 14.42 H new ATOM 0 HD11 ILE A 34 -7.164 -1.117 -0.858 1.00 71.40 H new ATOM 0 HD12 ILE A 34 -5.530 -0.778 -1.477 1.00 71.40 H new ATOM 0 HD13 ILE A 34 -6.511 -2.067 -2.214 1.00 71.40 H new ATOM 528 N GLY A 35 -1.367 -4.262 -0.263 1.00 10.02 N ATOM 529 CA GLY A 35 -0.115 -4.867 -0.697 1.00 14.10 C ATOM 530 C GLY A 35 0.308 -6.018 0.213 1.00 42.14 C ATOM 531 O GLY A 35 0.758 -7.061 -0.267 1.00 44.11 O ATOM 0 H GLY A 35 -1.285 -3.273 -0.029 1.00 10.02 H new ATOM 0 HA2 GLY A 35 -0.224 -5.233 -1.718 1.00 14.10 H new ATOM 0 HA3 GLY A 35 0.668 -4.109 -0.711 1.00 14.10 H new ATOM 535 N LEU A 36 0.119 -5.829 1.537 1.00 74.12 N ATOM 536 CA LEU A 36 0.418 -6.860 2.556 1.00 60.01 C ATOM 537 C LEU A 36 -0.494 -8.090 2.383 1.00 52.05 C ATOM 538 O LEU A 36 -0.052 -9.215 2.607 1.00 53.35 O ATOM 539 CB LEU A 36 0.271 -6.282 3.995 1.00 55.43 C ATOM 540 CG LEU A 36 1.238 -5.114 4.364 1.00 53.42 C ATOM 541 CD1 LEU A 36 0.927 -4.563 5.769 1.00 74.22 C ATOM 542 CD2 LEU A 36 2.721 -5.539 4.236 1.00 40.55 C ATOM 0 H LEU A 36 -0.244 -4.960 1.929 1.00 74.12 H new ATOM 0 HA LEU A 36 1.452 -7.174 2.413 1.00 60.01 H new ATOM 0 HB2 LEU A 36 -0.754 -5.933 4.122 1.00 55.43 H new ATOM 0 HB3 LEU A 36 0.423 -7.092 4.708 1.00 55.43 H new ATOM 0 HG LEU A 36 1.073 -4.309 3.647 1.00 53.42 H new ATOM 0 HD11 LEU A 36 1.615 -3.750 6.002 1.00 74.22 H new ATOM 0 HD12 LEU A 36 -0.097 -4.190 5.795 1.00 74.22 H new ATOM 0 HD13 LEU A 36 1.043 -5.358 6.505 1.00 74.22 H new ATOM 0 HD21 LEU A 36 3.364 -4.700 4.501 1.00 40.55 H new ATOM 0 HD22 LEU A 36 2.919 -6.374 4.908 1.00 40.55 H new ATOM 0 HD23 LEU A 36 2.925 -5.843 3.209 1.00 40.55 H new ATOM 554 N GLU A 37 -1.761 -7.854 1.984 1.00 21.20 N ATOM 555 CA GLU A 37 -2.747 -8.934 1.761 1.00 62.51 C ATOM 556 C GLU A 37 -2.316 -9.821 0.575 1.00 50.34 C ATOM 557 O GLU A 37 -2.402 -11.054 0.645 1.00 35.15 O ATOM 558 CB GLU A 37 -4.169 -8.356 1.503 1.00 1.31 C ATOM 559 CG GLU A 37 -4.680 -7.312 2.524 1.00 53.11 C ATOM 560 CD GLU A 37 -4.574 -7.758 3.990 1.00 22.35 C ATOM 561 OE1 GLU A 37 -5.386 -8.598 4.427 1.00 45.33 O ATOM 562 OE2 GLU A 37 -3.649 -7.306 4.701 1.00 13.45 O ATOM 0 H GLU A 37 -2.128 -6.919 1.808 1.00 21.20 H new ATOM 0 HA GLU A 37 -2.784 -9.541 2.665 1.00 62.51 H new ATOM 0 HB2 GLU A 37 -4.178 -7.900 0.513 1.00 1.31 H new ATOM 0 HB3 GLU A 37 -4.876 -9.185 1.478 1.00 1.31 H new ATOM 0 HG2 GLU A 37 -4.115 -6.389 2.396 1.00 53.11 H new ATOM 0 HG3 GLU A 37 -5.722 -7.082 2.301 1.00 53.11 H new ATOM 569 N LYS A 38 -1.850 -9.160 -0.512 1.00 41.32 N ATOM 570 CA LYS A 38 -1.281 -9.830 -1.705 1.00 0.02 C ATOM 571 C LYS A 38 -0.045 -10.648 -1.310 1.00 54.20 C ATOM 572 O LYS A 38 0.100 -11.797 -1.716 1.00 44.13 O ATOM 573 CB LYS A 38 -0.902 -8.785 -2.807 1.00 1.31 C ATOM 574 CG LYS A 38 -2.025 -8.414 -3.796 1.00 52.31 C ATOM 575 CD LYS A 38 -3.291 -7.853 -3.128 1.00 33.21 C ATOM 576 CE LYS A 38 -4.282 -7.274 -4.148 1.00 54.14 C ATOM 577 NZ LYS A 38 -4.659 -8.252 -5.201 1.00 74.55 N ATOM 0 H LYS A 38 -1.859 -8.143 -0.586 1.00 41.32 H new ATOM 0 HA LYS A 38 -2.038 -10.499 -2.114 1.00 0.02 H new ATOM 0 HB2 LYS A 38 -0.562 -7.874 -2.315 1.00 1.31 H new ATOM 0 HB3 LYS A 38 -0.058 -9.175 -3.375 1.00 1.31 H new ATOM 0 HG2 LYS A 38 -1.643 -7.677 -4.502 1.00 52.31 H new ATOM 0 HG3 LYS A 38 -2.293 -9.299 -4.373 1.00 52.31 H new ATOM 0 HD2 LYS A 38 -3.780 -8.644 -2.559 1.00 33.21 H new ATOM 0 HD3 LYS A 38 -3.010 -7.076 -2.417 1.00 33.21 H new ATOM 0 HE2 LYS A 38 -5.180 -6.943 -3.627 1.00 54.14 H new ATOM 0 HE3 LYS A 38 -3.842 -6.394 -4.616 1.00 54.14 H new ATOM 0 HZ1 LYS A 38 -5.605 -8.022 -5.566 1.00 74.55 H new ATOM 0 HZ2 LYS A 38 -3.969 -8.209 -5.978 1.00 74.55 H new ATOM 0 HZ3 LYS A 38 -4.667 -9.211 -4.798 1.00 74.55 H new ATOM 591 N ASN A 39 0.807 -10.027 -0.478 1.00 24.52 N ATOM 592 CA ASN A 39 2.090 -10.602 -0.030 1.00 15.54 C ATOM 593 C ASN A 39 1.854 -11.892 0.797 1.00 60.21 C ATOM 594 O ASN A 39 2.620 -12.857 0.686 1.00 51.32 O ATOM 595 CB ASN A 39 2.867 -9.526 0.792 1.00 51.44 C ATOM 596 CG ASN A 39 4.368 -9.802 0.977 1.00 42.11 C ATOM 597 OD1 ASN A 39 4.816 -10.939 1.020 1.00 31.42 O ATOM 598 ND2 ASN A 39 5.153 -8.742 1.094 1.00 10.23 N ATOM 0 H ASN A 39 0.624 -9.101 -0.092 1.00 24.52 H new ATOM 0 HA ASN A 39 2.690 -10.884 -0.895 1.00 15.54 H new ATOM 0 HB2 ASN A 39 2.749 -8.561 0.300 1.00 51.44 H new ATOM 0 HB3 ASN A 39 2.406 -9.440 1.776 1.00 51.44 H new ATOM 0 HD21 ASN A 39 6.157 -8.863 1.224 1.00 10.23 H new ATOM 0 HD22 ASN A 39 4.753 -7.804 1.055 1.00 10.23 H new ATOM 605 N LYS A 40 0.749 -11.902 1.589 1.00 24.42 N ATOM 606 CA LYS A 40 0.339 -13.076 2.402 1.00 74.12 C ATOM 607 C LYS A 40 -0.204 -14.211 1.512 1.00 63.34 C ATOM 608 O LYS A 40 -0.082 -15.391 1.859 1.00 14.35 O ATOM 609 CB LYS A 40 -0.729 -12.698 3.471 1.00 11.24 C ATOM 610 CG LYS A 40 -0.237 -11.701 4.556 1.00 2.33 C ATOM 611 CD LYS A 40 -1.115 -11.709 5.832 1.00 41.54 C ATOM 612 CE LYS A 40 -2.593 -11.383 5.557 1.00 65.15 C ATOM 613 NZ LYS A 40 -2.757 -10.015 5.024 1.00 62.33 N ATOM 0 H LYS A 40 0.122 -11.102 1.681 1.00 24.42 H new ATOM 0 HA LYS A 40 1.234 -13.424 2.917 1.00 74.12 H new ATOM 0 HB2 LYS A 40 -1.593 -12.266 2.965 1.00 11.24 H new ATOM 0 HB3 LYS A 40 -1.070 -13.609 3.962 1.00 11.24 H new ATOM 0 HG2 LYS A 40 0.790 -11.946 4.827 1.00 2.33 H new ATOM 0 HG3 LYS A 40 -0.224 -10.695 4.137 1.00 2.33 H new ATOM 0 HD2 LYS A 40 -1.048 -12.689 6.304 1.00 41.54 H new ATOM 0 HD3 LYS A 40 -0.717 -10.985 6.543 1.00 41.54 H new ATOM 0 HE2 LYS A 40 -2.999 -12.102 4.846 1.00 65.15 H new ATOM 0 HE3 LYS A 40 -3.167 -11.487 6.478 1.00 65.15 H new ATOM 0 HZ1 LYS A 40 -3.643 -9.957 4.483 1.00 62.33 H new ATOM 0 HZ2 LYS A 40 -2.787 -9.337 5.812 1.00 62.33 H new ATOM 0 HZ3 LYS A 40 -1.956 -9.787 4.401 1.00 62.33 H new ATOM 627 N MET A 41 -0.812 -13.836 0.371 1.00 45.44 N ATOM 628 CA MET A 41 -1.316 -14.802 -0.629 1.00 53.34 C ATOM 629 C MET A 41 -0.182 -15.300 -1.548 1.00 43.42 C ATOM 630 O MET A 41 -0.401 -16.180 -2.388 1.00 63.31 O ATOM 631 CB MET A 41 -2.472 -14.167 -1.463 1.00 53.12 C ATOM 632 CG MET A 41 -3.763 -13.917 -0.674 1.00 73.34 C ATOM 633 SD MET A 41 -5.120 -13.273 -1.682 1.00 44.12 S ATOM 634 CE MET A 41 -4.514 -11.646 -2.135 1.00 33.45 C ATOM 0 H MET A 41 -0.968 -12.861 0.115 1.00 45.44 H new ATOM 0 HA MET A 41 -1.710 -15.667 -0.096 1.00 53.34 H new ATOM 0 HB2 MET A 41 -2.126 -13.220 -1.878 1.00 53.12 H new ATOM 0 HB3 MET A 41 -2.697 -14.821 -2.305 1.00 53.12 H new ATOM 0 HG2 MET A 41 -4.080 -14.850 -0.208 1.00 73.34 H new ATOM 0 HG3 MET A 41 -3.555 -13.213 0.132 1.00 73.34 H new ATOM 0 HE1 MET A 41 -5.269 -11.128 -2.727 1.00 33.45 H new ATOM 0 HE2 MET A 41 -4.304 -11.072 -1.233 1.00 33.45 H new ATOM 0 HE3 MET A 41 -3.601 -11.748 -2.721 1.00 33.45 H new ATOM 644 N GLY A 42 1.037 -14.738 -1.371 1.00 45.44 N ATOM 645 CA GLY A 42 2.196 -15.079 -2.197 1.00 43.02 C ATOM 646 C GLY A 42 2.196 -14.368 -3.544 1.00 5.31 C ATOM 647 O GLY A 42 3.027 -14.671 -4.402 1.00 10.01 O ATOM 0 H GLY A 42 1.233 -14.041 -0.653 1.00 45.44 H new ATOM 0 HA2 GLY A 42 3.108 -14.823 -1.657 1.00 43.02 H new ATOM 0 HA3 GLY A 42 2.214 -16.156 -2.361 1.00 43.02 H new ATOM 651 N LYS A 43 1.251 -13.423 -3.717 1.00 11.44 N ATOM 652 CA LYS A 43 1.083 -12.603 -4.936 1.00 61.33 C ATOM 653 C LYS A 43 1.935 -11.335 -4.800 1.00 33.40 C ATOM 654 O LYS A 43 1.432 -10.201 -4.800 1.00 61.32 O ATOM 655 CB LYS A 43 -0.422 -12.263 -5.111 1.00 20.31 C ATOM 656 CG LYS A 43 -1.337 -13.504 -5.128 1.00 64.21 C ATOM 657 CD LYS A 43 -2.833 -13.141 -5.251 1.00 74.55 C ATOM 658 CE LYS A 43 -3.749 -14.373 -5.237 1.00 23.54 C ATOM 659 NZ LYS A 43 -5.166 -14.008 -5.478 1.00 30.43 N ATOM 0 H LYS A 43 0.565 -13.202 -2.995 1.00 11.44 H new ATOM 0 HA LYS A 43 1.415 -13.146 -5.821 1.00 61.33 H new ATOM 0 HB2 LYS A 43 -0.733 -11.603 -4.301 1.00 20.31 H new ATOM 0 HB3 LYS A 43 -0.555 -11.711 -6.041 1.00 20.31 H new ATOM 0 HG2 LYS A 43 -1.054 -14.147 -5.961 1.00 64.21 H new ATOM 0 HG3 LYS A 43 -1.181 -14.078 -4.215 1.00 64.21 H new ATOM 0 HD2 LYS A 43 -3.110 -12.479 -4.430 1.00 74.55 H new ATOM 0 HD3 LYS A 43 -2.992 -12.586 -6.176 1.00 74.55 H new ATOM 0 HE2 LYS A 43 -3.421 -15.079 -6.000 1.00 23.54 H new ATOM 0 HE3 LYS A 43 -3.662 -14.879 -4.276 1.00 23.54 H new ATOM 0 HZ1 LYS A 43 -5.753 -14.866 -5.461 1.00 30.43 H new ATOM 0 HZ2 LYS A 43 -5.487 -13.354 -4.736 1.00 30.43 H new ATOM 0 HZ3 LYS A 43 -5.253 -13.547 -6.406 1.00 30.43 H new ATOM 673 N VAL A 44 3.244 -11.561 -4.699 1.00 61.11 N ATOM 674 CA VAL A 44 4.215 -10.549 -4.274 1.00 52.21 C ATOM 675 C VAL A 44 4.438 -9.471 -5.356 1.00 11.41 C ATOM 676 O VAL A 44 4.762 -8.332 -5.021 1.00 13.21 O ATOM 677 CB VAL A 44 5.577 -11.223 -3.862 1.00 55.42 C ATOM 678 CG1 VAL A 44 6.565 -10.197 -3.272 1.00 71.31 C ATOM 679 CG2 VAL A 44 5.342 -12.390 -2.870 1.00 70.42 C ATOM 0 H VAL A 44 3.668 -12.464 -4.913 1.00 61.11 H new ATOM 0 HA VAL A 44 3.800 -10.046 -3.401 1.00 52.21 H new ATOM 0 HB VAL A 44 6.025 -11.629 -4.769 1.00 55.42 H new ATOM 0 HG11 VAL A 44 7.493 -10.700 -3.000 1.00 71.31 H new ATOM 0 HG12 VAL A 44 6.774 -9.426 -4.013 1.00 71.31 H new ATOM 0 HG13 VAL A 44 6.127 -9.739 -2.385 1.00 71.31 H new ATOM 0 HG21 VAL A 44 6.299 -12.838 -2.602 1.00 70.42 H new ATOM 0 HG22 VAL A 44 4.854 -12.011 -1.972 1.00 70.42 H new ATOM 0 HG23 VAL A 44 4.707 -13.143 -3.338 1.00 70.42 H new ATOM 689 N LYS A 45 4.230 -9.826 -6.651 1.00 13.52 N ATOM 690 CA LYS A 45 4.379 -8.858 -7.771 1.00 24.32 C ATOM 691 C LYS A 45 3.336 -7.733 -7.648 1.00 61.12 C ATOM 692 O LYS A 45 3.658 -6.559 -7.862 1.00 21.03 O ATOM 693 CB LYS A 45 4.265 -9.526 -9.176 1.00 1.43 C ATOM 694 CG LYS A 45 5.435 -10.465 -9.565 1.00 22.14 C ATOM 695 CD LYS A 45 5.399 -11.845 -8.865 1.00 11.12 C ATOM 696 CE LYS A 45 6.590 -12.733 -9.268 1.00 31.41 C ATOM 697 NZ LYS A 45 6.433 -14.128 -8.792 1.00 72.21 N ATOM 0 H LYS A 45 3.961 -10.765 -6.944 1.00 13.52 H new ATOM 0 HA LYS A 45 5.385 -8.447 -7.691 1.00 24.32 H new ATOM 0 HB2 LYS A 45 3.337 -10.096 -9.214 1.00 1.43 H new ATOM 0 HB3 LYS A 45 4.187 -8.740 -9.927 1.00 1.43 H new ATOM 0 HG2 LYS A 45 5.421 -10.617 -10.644 1.00 22.14 H new ATOM 0 HG3 LYS A 45 6.377 -9.972 -9.325 1.00 22.14 H new ATOM 0 HD2 LYS A 45 5.404 -11.702 -7.784 1.00 11.12 H new ATOM 0 HD3 LYS A 45 4.468 -12.353 -9.116 1.00 11.12 H new ATOM 0 HE2 LYS A 45 6.693 -12.730 -10.353 1.00 31.41 H new ATOM 0 HE3 LYS A 45 7.509 -12.313 -8.860 1.00 31.41 H new ATOM 0 HZ1 LYS A 45 7.257 -14.690 -9.086 1.00 72.21 H new ATOM 0 HZ2 LYS A 45 6.361 -14.135 -7.755 1.00 72.21 H new ATOM 0 HZ3 LYS A 45 5.570 -14.539 -9.201 1.00 72.21 H new ATOM 711 N GLU A 46 2.092 -8.118 -7.299 1.00 25.11 N ATOM 712 CA GLU A 46 0.992 -7.164 -7.064 1.00 74.04 C ATOM 713 C GLU A 46 1.306 -6.277 -5.855 1.00 12.21 C ATOM 714 O GLU A 46 1.117 -5.062 -5.911 1.00 33.11 O ATOM 715 CB GLU A 46 -0.341 -7.902 -6.834 1.00 43.01 C ATOM 716 CG GLU A 46 -0.835 -8.735 -8.022 1.00 65.03 C ATOM 717 CD GLU A 46 -2.198 -9.383 -7.749 1.00 54.43 C ATOM 718 OE1 GLU A 46 -3.200 -8.644 -7.647 1.00 25.55 O ATOM 719 OE2 GLU A 46 -2.278 -10.618 -7.600 1.00 13.53 O ATOM 0 H GLU A 46 1.823 -9.094 -7.173 1.00 25.11 H new ATOM 0 HA GLU A 46 0.894 -6.540 -7.953 1.00 74.04 H new ATOM 0 HB2 GLU A 46 -0.231 -8.558 -5.971 1.00 43.01 H new ATOM 0 HB3 GLU A 46 -1.106 -7.168 -6.581 1.00 43.01 H new ATOM 0 HG2 GLU A 46 -0.907 -8.099 -8.904 1.00 65.03 H new ATOM 0 HG3 GLU A 46 -0.104 -9.512 -8.248 1.00 65.03 H new ATOM 726 N ALA A 47 1.824 -6.918 -4.781 1.00 64.21 N ATOM 727 CA ALA A 47 2.211 -6.247 -3.525 1.00 51.23 C ATOM 728 C ALA A 47 3.185 -5.088 -3.801 1.00 22.52 C ATOM 729 O ALA A 47 3.010 -3.986 -3.276 1.00 21.33 O ATOM 730 CB ALA A 47 2.843 -7.266 -2.560 1.00 33.32 C ATOM 0 H ALA A 47 1.985 -7.925 -4.766 1.00 64.21 H new ATOM 0 HA ALA A 47 1.316 -5.830 -3.063 1.00 51.23 H new ATOM 0 HB1 ALA A 47 3.126 -6.764 -1.635 1.00 33.32 H new ATOM 0 HB2 ALA A 47 2.122 -8.054 -2.339 1.00 33.32 H new ATOM 0 HB3 ALA A 47 3.728 -7.703 -3.021 1.00 33.32 H new ATOM 736 N ILE A 48 4.172 -5.372 -4.681 1.00 73.43 N ATOM 737 CA ILE A 48 5.186 -4.409 -5.152 1.00 20.04 C ATOM 738 C ILE A 48 4.530 -3.171 -5.780 1.00 73.11 C ATOM 739 O ILE A 48 4.880 -2.038 -5.428 1.00 40.31 O ATOM 740 CB ILE A 48 6.151 -5.100 -6.195 1.00 65.11 C ATOM 741 CG1 ILE A 48 7.011 -6.185 -5.488 1.00 4.35 C ATOM 742 CG2 ILE A 48 7.050 -4.086 -6.953 1.00 54.14 C ATOM 743 CD1 ILE A 48 7.790 -7.071 -6.432 1.00 31.44 C ATOM 0 H ILE A 48 4.286 -6.299 -5.091 1.00 73.43 H new ATOM 0 HA ILE A 48 5.766 -4.083 -4.289 1.00 20.04 H new ATOM 0 HB ILE A 48 5.523 -5.573 -6.950 1.00 65.11 H new ATOM 0 HG12 ILE A 48 7.709 -5.694 -4.809 1.00 4.35 H new ATOM 0 HG13 ILE A 48 6.358 -6.809 -4.878 1.00 4.35 H new ATOM 0 HG21 ILE A 48 7.690 -4.621 -7.655 1.00 54.14 H new ATOM 0 HG22 ILE A 48 6.423 -3.381 -7.499 1.00 54.14 H new ATOM 0 HG23 ILE A 48 7.669 -3.543 -6.238 1.00 54.14 H new ATOM 0 HD11 ILE A 48 8.363 -7.800 -5.858 1.00 31.44 H new ATOM 0 HD12 ILE A 48 7.099 -7.593 -7.095 1.00 31.44 H new ATOM 0 HD13 ILE A 48 8.471 -6.461 -7.025 1.00 31.44 H new ATOM 755 N GLU A 49 3.561 -3.422 -6.692 1.00 2.42 N ATOM 756 CA GLU A 49 2.817 -2.366 -7.411 1.00 63.32 C ATOM 757 C GLU A 49 2.165 -1.401 -6.414 1.00 52.25 C ATOM 758 O GLU A 49 2.313 -0.186 -6.535 1.00 22.24 O ATOM 759 CB GLU A 49 1.728 -2.977 -8.334 1.00 2.54 C ATOM 760 CG GLU A 49 2.257 -3.976 -9.376 1.00 3.04 C ATOM 761 CD GLU A 49 1.153 -4.470 -10.323 1.00 5.25 C ATOM 762 OE1 GLU A 49 0.376 -5.364 -9.928 1.00 72.44 O ATOM 763 OE2 GLU A 49 1.034 -3.939 -11.452 1.00 21.13 O ATOM 0 H GLU A 49 3.274 -4.366 -6.949 1.00 2.42 H new ATOM 0 HA GLU A 49 3.529 -1.820 -8.030 1.00 63.32 H new ATOM 0 HB2 GLU A 49 0.985 -3.479 -7.714 1.00 2.54 H new ATOM 0 HB3 GLU A 49 1.215 -2.168 -8.854 1.00 2.54 H new ATOM 0 HG2 GLU A 49 3.048 -3.505 -9.959 1.00 3.04 H new ATOM 0 HG3 GLU A 49 2.703 -4.829 -8.865 1.00 3.04 H new ATOM 770 N TYR A 50 1.502 -1.984 -5.400 1.00 15.34 N ATOM 771 CA TYR A 50 0.778 -1.235 -4.364 1.00 44.51 C ATOM 772 C TYR A 50 1.719 -0.409 -3.475 1.00 12.04 C ATOM 773 O TYR A 50 1.373 0.711 -3.109 1.00 70.11 O ATOM 774 CB TYR A 50 -0.067 -2.192 -3.497 1.00 2.01 C ATOM 775 CG TYR A 50 -1.327 -2.704 -4.202 1.00 70.22 C ATOM 776 CD1 TYR A 50 -2.429 -1.872 -4.378 1.00 31.10 C ATOM 777 CD2 TYR A 50 -1.404 -3.997 -4.715 1.00 43.41 C ATOM 778 CE1 TYR A 50 -3.560 -2.314 -5.032 1.00 30.11 C ATOM 779 CE2 TYR A 50 -2.523 -4.440 -5.375 1.00 13.24 C ATOM 780 CZ TYR A 50 -3.600 -3.598 -5.532 1.00 11.23 C ATOM 781 OH TYR A 50 -4.724 -4.042 -6.189 1.00 34.25 O ATOM 0 H TYR A 50 1.455 -2.996 -5.278 1.00 15.34 H new ATOM 0 HA TYR A 50 0.119 -0.536 -4.878 1.00 44.51 H new ATOM 0 HB2 TYR A 50 0.548 -3.043 -3.205 1.00 2.01 H new ATOM 0 HB3 TYR A 50 -0.357 -1.679 -2.580 1.00 2.01 H new ATOM 0 HD1 TYR A 50 -2.398 -0.862 -3.996 1.00 31.10 H new ATOM 0 HD2 TYR A 50 -0.565 -4.665 -4.591 1.00 43.41 H new ATOM 0 HE1 TYR A 50 -4.409 -1.658 -5.152 1.00 30.11 H new ATOM 0 HE2 TYR A 50 -2.558 -5.445 -5.769 1.00 13.24 H new ATOM 0 HH TYR A 50 -4.589 -4.968 -6.479 1.00 34.25 H new ATOM 791 N PHE A 51 2.899 -0.972 -3.132 1.00 75.21 N ATOM 792 CA PHE A 51 3.898 -0.277 -2.285 1.00 32.30 C ATOM 793 C PHE A 51 4.556 0.889 -3.053 1.00 25.13 C ATOM 794 O PHE A 51 4.962 1.880 -2.448 1.00 61.34 O ATOM 795 CB PHE A 51 4.995 -1.258 -1.789 1.00 1.23 C ATOM 796 CG PHE A 51 4.526 -2.419 -0.902 1.00 2.50 C ATOM 797 CD1 PHE A 51 3.513 -2.249 0.045 1.00 42.04 C ATOM 798 CD2 PHE A 51 5.117 -3.685 -1.011 1.00 45.23 C ATOM 799 CE1 PHE A 51 3.104 -3.302 0.843 1.00 24.14 C ATOM 800 CE2 PHE A 51 4.701 -4.735 -0.211 1.00 40.44 C ATOM 801 CZ PHE A 51 3.695 -4.544 0.711 1.00 45.53 C ATOM 0 H PHE A 51 3.184 -1.906 -3.428 1.00 75.21 H new ATOM 0 HA PHE A 51 3.368 0.121 -1.420 1.00 32.30 H new ATOM 0 HB2 PHE A 51 5.498 -1.677 -2.661 1.00 1.23 H new ATOM 0 HB3 PHE A 51 5.740 -0.686 -1.236 1.00 1.23 H new ATOM 0 HD1 PHE A 51 3.043 -1.283 0.155 1.00 42.04 H new ATOM 0 HD2 PHE A 51 5.908 -3.843 -1.729 1.00 45.23 H new ATOM 0 HE1 PHE A 51 2.321 -3.153 1.571 1.00 24.14 H new ATOM 0 HE2 PHE A 51 5.165 -5.705 -0.310 1.00 40.44 H new ATOM 0 HZ PHE A 51 3.368 -5.366 1.331 1.00 45.53 H new ATOM 811 N LEU A 52 4.649 0.746 -4.392 1.00 72.21 N ATOM 812 CA LEU A 52 5.246 1.771 -5.288 1.00 12.31 C ATOM 813 C LEU A 52 4.288 2.964 -5.448 1.00 53.05 C ATOM 814 O LEU A 52 4.713 4.127 -5.413 1.00 12.44 O ATOM 815 CB LEU A 52 5.574 1.158 -6.682 1.00 2.41 C ATOM 816 CG LEU A 52 6.801 0.195 -6.753 1.00 3.50 C ATOM 817 CD1 LEU A 52 6.868 -0.525 -8.117 1.00 72.33 C ATOM 818 CD2 LEU A 52 8.117 0.951 -6.454 1.00 5.51 C ATOM 0 H LEU A 52 4.314 -0.081 -4.886 1.00 72.21 H new ATOM 0 HA LEU A 52 6.174 2.122 -4.836 1.00 12.31 H new ATOM 0 HB2 LEU A 52 4.695 0.616 -7.031 1.00 2.41 H new ATOM 0 HB3 LEU A 52 5.742 1.976 -7.382 1.00 2.41 H new ATOM 0 HG LEU A 52 6.672 -0.567 -5.984 1.00 3.50 H new ATOM 0 HD11 LEU A 52 7.733 -1.188 -8.136 1.00 72.33 H new ATOM 0 HD12 LEU A 52 5.959 -1.109 -8.265 1.00 72.33 H new ATOM 0 HD13 LEU A 52 6.959 0.213 -8.914 1.00 72.33 H new ATOM 0 HD21 LEU A 52 8.956 0.257 -6.510 1.00 5.51 H new ATOM 0 HD22 LEU A 52 8.254 1.746 -7.187 1.00 5.51 H new ATOM 0 HD23 LEU A 52 8.069 1.383 -5.454 1.00 5.51 H new ATOM 830 N ARG A 53 2.988 2.644 -5.627 1.00 44.44 N ATOM 831 CA ARG A 53 1.915 3.650 -5.745 1.00 61.45 C ATOM 832 C ARG A 53 1.757 4.386 -4.420 1.00 32.31 C ATOM 833 O ARG A 53 1.745 5.613 -4.394 1.00 2.41 O ATOM 834 CB ARG A 53 0.577 2.988 -6.167 1.00 14.23 C ATOM 835 CG ARG A 53 0.650 2.291 -7.532 1.00 12.50 C ATOM 836 CD ARG A 53 -0.607 1.495 -7.892 1.00 73.33 C ATOM 837 NE ARG A 53 -0.366 0.634 -9.065 1.00 72.43 N ATOM 838 CZ ARG A 53 -0.911 -0.573 -9.264 1.00 13.04 C ATOM 839 NH1 ARG A 53 -1.757 -1.094 -8.377 1.00 60.33 N ATOM 840 NH2 ARG A 53 -0.573 -1.273 -10.335 1.00 4.42 N ATOM 0 H ARG A 53 2.655 1.682 -5.693 1.00 44.44 H new ATOM 0 HA ARG A 53 2.188 4.366 -6.520 1.00 61.45 H new ATOM 0 HB2 ARG A 53 0.285 2.260 -5.410 1.00 14.23 H new ATOM 0 HB3 ARG A 53 -0.204 3.748 -6.196 1.00 14.23 H new ATOM 0 HG2 ARG A 53 0.826 3.041 -8.303 1.00 12.50 H new ATOM 0 HG3 ARG A 53 1.508 1.619 -7.540 1.00 12.50 H new ATOM 0 HD2 ARG A 53 -0.911 0.883 -7.043 1.00 73.33 H new ATOM 0 HD3 ARG A 53 -1.429 2.180 -8.101 1.00 73.33 H new ATOM 0 HE ARG A 53 0.267 0.986 -9.783 1.00 72.43 H new ATOM 0 HH11 ARG A 53 -1.997 -0.573 -7.534 1.00 60.33 H new ATOM 0 HH12 ARG A 53 -2.165 -2.014 -8.541 1.00 60.33 H new ATOM 0 HH21 ARG A 53 0.098 -0.892 -11.002 1.00 4.42 H new ATOM 0 HH22 ARG A 53 -0.984 -2.193 -10.493 1.00 4.42 H new ATOM 854 N ALA A 54 1.712 3.591 -3.323 1.00 74.10 N ATOM 855 CA ALA A 54 1.604 4.098 -1.948 1.00 15.42 C ATOM 856 C ALA A 54 2.729 5.086 -1.651 1.00 42.40 C ATOM 857 O ALA A 54 2.470 6.151 -1.110 1.00 2.34 O ATOM 858 CB ALA A 54 1.631 2.940 -0.934 1.00 24.43 C ATOM 0 H ALA A 54 1.750 2.573 -3.377 1.00 74.10 H new ATOM 0 HA ALA A 54 0.650 4.616 -1.853 1.00 15.42 H new ATOM 0 HB1 ALA A 54 1.550 3.340 0.077 1.00 24.43 H new ATOM 0 HB2 ALA A 54 0.795 2.268 -1.127 1.00 24.43 H new ATOM 0 HB3 ALA A 54 2.568 2.391 -1.033 1.00 24.43 H new ATOM 864 N LYS A 55 3.959 4.722 -2.074 1.00 73.55 N ATOM 865 CA LYS A 55 5.177 5.520 -1.851 1.00 10.23 C ATOM 866 C LYS A 55 5.080 6.913 -2.520 1.00 31.41 C ATOM 867 O LYS A 55 5.519 7.914 -1.945 1.00 24.31 O ATOM 868 CB LYS A 55 6.416 4.744 -2.382 1.00 54.14 C ATOM 869 CG LYS A 55 7.771 5.407 -2.056 1.00 3.35 C ATOM 870 CD LYS A 55 8.989 4.612 -2.587 1.00 75.14 C ATOM 871 CE LYS A 55 10.321 5.275 -2.194 1.00 2.31 C ATOM 872 NZ LYS A 55 11.493 4.637 -2.845 1.00 11.21 N ATOM 0 H LYS A 55 4.132 3.856 -2.585 1.00 73.55 H new ATOM 0 HA LYS A 55 5.285 5.683 -0.779 1.00 10.23 H new ATOM 0 HB2 LYS A 55 6.407 3.738 -1.962 1.00 54.14 H new ATOM 0 HB3 LYS A 55 6.328 4.639 -3.463 1.00 54.14 H new ATOM 0 HG2 LYS A 55 7.788 6.410 -2.482 1.00 3.35 H new ATOM 0 HG3 LYS A 55 7.862 5.518 -0.975 1.00 3.35 H new ATOM 0 HD2 LYS A 55 8.959 3.596 -2.194 1.00 75.14 H new ATOM 0 HD3 LYS A 55 8.928 4.536 -3.673 1.00 75.14 H new ATOM 0 HE2 LYS A 55 10.290 6.330 -2.464 1.00 2.31 H new ATOM 0 HE3 LYS A 55 10.441 5.227 -1.112 1.00 2.31 H new ATOM 0 HZ1 LYS A 55 12.363 5.122 -2.546 1.00 11.21 H new ATOM 0 HZ2 LYS A 55 11.542 3.636 -2.568 1.00 11.21 H new ATOM 0 HZ3 LYS A 55 11.396 4.706 -3.878 1.00 11.21 H new ATOM 886 N LYS A 56 4.500 6.954 -3.739 1.00 30.34 N ATOM 887 CA LYS A 56 4.277 8.212 -4.491 1.00 62.23 C ATOM 888 C LYS A 56 3.202 9.082 -3.806 1.00 4.33 C ATOM 889 O LYS A 56 3.382 10.290 -3.634 1.00 41.54 O ATOM 890 CB LYS A 56 3.855 7.909 -5.955 1.00 53.22 C ATOM 891 CG LYS A 56 3.448 9.166 -6.780 1.00 60.45 C ATOM 892 CD LYS A 56 3.017 8.864 -8.242 1.00 73.02 C ATOM 893 CE LYS A 56 4.201 8.622 -9.201 1.00 31.21 C ATOM 894 NZ LYS A 56 4.947 7.378 -8.899 1.00 2.24 N ATOM 0 H LYS A 56 4.174 6.121 -4.229 1.00 30.34 H new ATOM 0 HA LYS A 56 5.217 8.764 -4.501 1.00 62.23 H new ATOM 0 HB2 LYS A 56 4.680 7.408 -6.462 1.00 53.22 H new ATOM 0 HB3 LYS A 56 3.018 7.211 -5.942 1.00 53.22 H new ATOM 0 HG2 LYS A 56 2.628 9.670 -6.269 1.00 60.45 H new ATOM 0 HG3 LYS A 56 4.288 9.861 -6.798 1.00 60.45 H new ATOM 0 HD2 LYS A 56 2.372 7.986 -8.247 1.00 73.02 H new ATOM 0 HD3 LYS A 56 2.423 9.698 -8.616 1.00 73.02 H new ATOM 0 HE2 LYS A 56 3.829 8.576 -10.224 1.00 31.21 H new ATOM 0 HE3 LYS A 56 4.884 9.470 -9.148 1.00 31.21 H new ATOM 0 HZ1 LYS A 56 5.310 6.968 -9.783 1.00 2.24 H new ATOM 0 HZ2 LYS A 56 5.743 7.595 -8.266 1.00 2.24 H new ATOM 0 HZ3 LYS A 56 4.312 6.696 -8.436 1.00 2.24 H new ATOM 908 N VAL A 57 2.093 8.435 -3.416 1.00 52.30 N ATOM 909 CA VAL A 57 0.938 9.104 -2.787 1.00 12.11 C ATOM 910 C VAL A 57 1.333 9.648 -1.382 1.00 74.13 C ATOM 911 O VAL A 57 0.851 10.703 -0.951 1.00 70.32 O ATOM 912 CB VAL A 57 -0.304 8.126 -2.721 1.00 31.14 C ATOM 913 CG1 VAL A 57 -1.538 8.828 -2.144 1.00 10.53 C ATOM 914 CG2 VAL A 57 -0.642 7.545 -4.121 1.00 73.55 C ATOM 0 H VAL A 57 1.969 7.429 -3.527 1.00 52.30 H new ATOM 0 HA VAL A 57 0.641 9.957 -3.398 1.00 12.11 H new ATOM 0 HB VAL A 57 -0.026 7.306 -2.059 1.00 31.14 H new ATOM 0 HG11 VAL A 57 -2.373 8.128 -2.113 1.00 10.53 H new ATOM 0 HG12 VAL A 57 -1.319 9.178 -1.135 1.00 10.53 H new ATOM 0 HG13 VAL A 57 -1.801 9.678 -2.774 1.00 10.53 H new ATOM 0 HG21 VAL A 57 -1.500 6.877 -4.040 1.00 73.55 H new ATOM 0 HG22 VAL A 57 -0.879 8.360 -4.805 1.00 73.55 H new ATOM 0 HG23 VAL A 57 0.215 6.990 -4.501 1.00 73.55 H new ATOM 924 N PHE A 58 2.254 8.919 -0.715 1.00 51.42 N ATOM 925 CA PHE A 58 2.881 9.336 0.557 1.00 1.35 C ATOM 926 C PHE A 58 3.780 10.567 0.330 1.00 43.23 C ATOM 927 O PHE A 58 3.723 11.524 1.095 1.00 43.53 O ATOM 928 CB PHE A 58 3.729 8.177 1.176 1.00 44.24 C ATOM 929 CG PHE A 58 2.950 7.104 1.950 1.00 10.31 C ATOM 930 CD1 PHE A 58 1.978 7.460 2.884 1.00 72.32 C ATOM 931 CD2 PHE A 58 3.235 5.745 1.793 1.00 71.11 C ATOM 932 CE1 PHE A 58 1.314 6.497 3.618 1.00 1.13 C ATOM 933 CE2 PHE A 58 2.578 4.787 2.533 1.00 41.32 C ATOM 934 CZ PHE A 58 1.623 5.163 3.449 1.00 4.02 C ATOM 0 H PHE A 58 2.586 8.014 -1.049 1.00 51.42 H new ATOM 0 HA PHE A 58 2.083 9.592 1.254 1.00 1.35 H new ATOM 0 HB2 PHE A 58 4.279 7.688 0.372 1.00 44.24 H new ATOM 0 HB3 PHE A 58 4.468 8.614 1.847 1.00 44.24 H new ATOM 0 HD1 PHE A 58 1.741 8.503 3.035 1.00 72.32 H new ATOM 0 HD2 PHE A 58 3.985 5.440 1.078 1.00 71.11 H new ATOM 0 HE1 PHE A 58 0.552 6.789 4.325 1.00 1.13 H new ATOM 0 HE2 PHE A 58 2.812 3.742 2.394 1.00 41.32 H new ATOM 0 HZ PHE A 58 1.114 4.413 4.037 1.00 4.02 H new ATOM 944 N ASP A 59 4.600 10.521 -0.742 1.00 13.31 N ATOM 945 CA ASP A 59 5.553 11.602 -1.106 1.00 45.44 C ATOM 946 C ASP A 59 4.826 12.933 -1.349 1.00 52.52 C ATOM 947 O ASP A 59 5.304 14.002 -0.933 1.00 35.10 O ATOM 948 CB ASP A 59 6.359 11.190 -2.363 1.00 41.20 C ATOM 949 CG ASP A 59 7.319 12.284 -2.874 1.00 12.33 C ATOM 950 OD1 ASP A 59 8.346 12.538 -2.210 1.00 35.42 O ATOM 951 OD2 ASP A 59 7.057 12.884 -3.949 1.00 44.42 O ATOM 0 H ASP A 59 4.623 9.730 -1.386 1.00 13.31 H new ATOM 0 HA ASP A 59 6.238 11.748 -0.271 1.00 45.44 H new ATOM 0 HB2 ASP A 59 6.934 10.292 -2.136 1.00 41.20 H new ATOM 0 HB3 ASP A 59 5.663 10.930 -3.160 1.00 41.20 H new ATOM 956 N ALA A 60 3.665 12.836 -2.011 1.00 71.02 N ATOM 957 CA ALA A 60 2.773 13.980 -2.264 1.00 11.33 C ATOM 958 C ALA A 60 2.320 14.636 -0.944 1.00 23.53 C ATOM 959 O ALA A 60 2.267 15.863 -0.825 1.00 64.03 O ATOM 960 CB ALA A 60 1.560 13.506 -3.080 1.00 60.11 C ATOM 0 H ALA A 60 3.314 11.956 -2.389 1.00 71.02 H new ATOM 0 HA ALA A 60 3.318 14.734 -2.832 1.00 11.33 H new ATOM 0 HB1 ALA A 60 0.897 14.350 -3.270 1.00 60.11 H new ATOM 0 HB2 ALA A 60 1.900 13.091 -4.029 1.00 60.11 H new ATOM 0 HB3 ALA A 60 1.022 12.740 -2.521 1.00 60.11 H new ATOM 966 N GLU A 61 2.063 13.784 0.057 1.00 4.15 N ATOM 967 CA GLU A 61 1.623 14.188 1.409 1.00 72.14 C ATOM 968 C GLU A 61 2.803 14.526 2.319 1.00 74.31 C ATOM 969 O GLU A 61 2.596 15.000 3.444 1.00 43.23 O ATOM 970 CB GLU A 61 0.812 13.033 2.024 1.00 20.12 C ATOM 971 CG GLU A 61 -0.461 12.709 1.243 1.00 25.04 C ATOM 972 CD GLU A 61 -1.567 13.768 1.403 1.00 33.44 C ATOM 973 OE1 GLU A 61 -2.383 13.642 2.346 1.00 32.14 O ATOM 974 OE2 GLU A 61 -1.630 14.722 0.600 1.00 33.22 O ATOM 0 H GLU A 61 2.155 12.774 -0.047 1.00 4.15 H new ATOM 0 HA GLU A 61 1.014 15.088 1.319 1.00 72.14 H new ATOM 0 HB2 GLU A 61 1.438 12.142 2.071 1.00 20.12 H new ATOM 0 HB3 GLU A 61 0.546 13.290 3.049 1.00 20.12 H new ATOM 0 HG2 GLU A 61 -0.214 12.610 0.186 1.00 25.04 H new ATOM 0 HG3 GLU A 61 -0.844 11.743 1.572 1.00 25.04 H new ATOM 981 N HIS A 62 4.033 14.249 1.822 1.00 0.32 N ATOM 982 CA HIS A 62 5.292 14.414 2.569 1.00 44.42 C ATOM 983 C HIS A 62 5.357 13.454 3.777 1.00 3.15 C ATOM 984 O HIS A 62 6.109 13.674 4.727 1.00 51.34 O ATOM 985 CB HIS A 62 5.512 15.906 2.951 1.00 1.11 C ATOM 986 CG HIS A 62 5.451 16.820 1.748 1.00 52.32 C ATOM 987 ND1 HIS A 62 4.478 17.775 1.571 1.00 22.24 N ATOM 988 CD2 HIS A 62 6.224 16.874 0.641 1.00 71.02 C ATOM 989 CE1 HIS A 62 4.658 18.375 0.413 1.00 24.35 C ATOM 990 NE2 HIS A 62 5.715 17.848 -0.172 1.00 24.12 N ATOM 0 H HIS A 62 4.174 13.899 0.874 1.00 0.32 H new ATOM 0 HA HIS A 62 6.124 14.134 1.923 1.00 44.42 H new ATOM 0 HB2 HIS A 62 4.755 16.209 3.674 1.00 1.11 H new ATOM 0 HB3 HIS A 62 6.481 16.015 3.439 1.00 1.11 H new ATOM 0 HD2 HIS A 62 7.088 16.259 0.436 1.00 71.02 H new ATOM 0 HE1 HIS A 62 4.043 19.166 0.010 1.00 24.35 H new ATOM 0 HE2 HIS A 62 6.091 18.121 -1.080 1.00 24.12 H new ATOM 999 N ASP A 63 4.592 12.346 3.665 1.00 43.44 N ATOM 1000 CA ASP A 63 4.589 11.229 4.615 1.00 53.00 C ATOM 1001 C ASP A 63 5.765 10.299 4.245 1.00 35.13 C ATOM 1002 O ASP A 63 5.584 9.203 3.709 1.00 54.31 O ATOM 1003 CB ASP A 63 3.219 10.479 4.553 1.00 53.20 C ATOM 1004 CG ASP A 63 2.974 9.547 5.756 1.00 14.42 C ATOM 1005 OD1 ASP A 63 3.350 8.360 5.717 1.00 72.13 O ATOM 1006 OD2 ASP A 63 2.404 10.014 6.759 1.00 71.24 O ATOM 0 H ASP A 63 3.945 12.207 2.889 1.00 43.44 H new ATOM 0 HA ASP A 63 4.714 11.583 5.638 1.00 53.00 H new ATOM 0 HB2 ASP A 63 2.414 11.212 4.502 1.00 53.20 H new ATOM 0 HB3 ASP A 63 3.176 9.893 3.635 1.00 53.20 H new ATOM 1011 N THR A 64 6.988 10.792 4.498 1.00 15.42 N ATOM 1012 CA THR A 64 8.218 10.197 3.961 1.00 11.53 C ATOM 1013 C THR A 64 8.593 8.871 4.656 1.00 60.03 C ATOM 1014 O THR A 64 9.182 7.996 4.018 1.00 32.04 O ATOM 1015 CB THR A 64 9.415 11.208 4.021 1.00 12.14 C ATOM 1016 OG1 THR A 64 10.550 10.671 3.317 1.00 24.34 O ATOM 1017 CG2 THR A 64 9.821 11.563 5.464 1.00 74.24 C ATOM 0 H THR A 64 7.150 11.614 5.080 1.00 15.42 H new ATOM 0 HA THR A 64 8.012 9.964 2.916 1.00 11.53 H new ATOM 0 HB THR A 64 9.078 12.128 3.543 1.00 12.14 H new ATOM 0 HG1 THR A 64 11.292 11.309 3.358 1.00 24.34 H new ATOM 0 HG21 THR A 64 10.654 12.266 5.445 1.00 74.24 H new ATOM 0 HG22 THR A 64 8.974 12.017 5.979 1.00 74.24 H new ATOM 0 HG23 THR A 64 10.122 10.657 5.990 1.00 74.24 H new ATOM 1025 N ASP A 65 8.259 8.738 5.957 1.00 13.11 N ATOM 1026 CA ASP A 65 8.524 7.502 6.729 1.00 10.13 C ATOM 1027 C ASP A 65 7.569 6.379 6.303 1.00 74.40 C ATOM 1028 O ASP A 65 7.937 5.202 6.374 1.00 73.12 O ATOM 1029 CB ASP A 65 8.418 7.747 8.258 1.00 43.31 C ATOM 1030 CG ASP A 65 9.387 8.826 8.753 1.00 0.22 C ATOM 1031 OD1 ASP A 65 9.091 10.030 8.589 1.00 2.15 O ATOM 1032 OD2 ASP A 65 10.450 8.485 9.312 1.00 74.24 O ATOM 0 H ASP A 65 7.804 9.473 6.498 1.00 13.11 H new ATOM 0 HA ASP A 65 9.547 7.196 6.510 1.00 10.13 H new ATOM 0 HB2 ASP A 65 7.398 8.040 8.505 1.00 43.31 H new ATOM 0 HB3 ASP A 65 8.618 6.815 8.786 1.00 43.31 H new ATOM 1037 N GLY A 66 6.336 6.744 5.902 1.00 33.21 N ATOM 1038 CA GLY A 66 5.392 5.787 5.329 1.00 42.24 C ATOM 1039 C GLY A 66 5.859 5.292 3.967 1.00 12.32 C ATOM 1040 O GLY A 66 5.752 4.101 3.661 1.00 21.14 O ATOM 0 H GLY A 66 5.978 7.697 5.968 1.00 33.21 H new ATOM 0 HA2 GLY A 66 5.275 4.940 6.005 1.00 42.24 H new ATOM 0 HA3 GLY A 66 4.412 6.254 5.231 1.00 42.24 H new ATOM 1044 N ALA A 67 6.369 6.239 3.149 1.00 51.44 N ATOM 1045 CA ALA A 67 6.998 5.949 1.840 1.00 44.12 C ATOM 1046 C ALA A 67 8.232 5.040 2.006 1.00 0.11 C ATOM 1047 O ALA A 67 8.482 4.147 1.193 1.00 53.43 O ATOM 1048 CB ALA A 67 7.391 7.270 1.149 1.00 21.32 C ATOM 0 H ALA A 67 6.356 7.233 3.379 1.00 51.44 H new ATOM 0 HA ALA A 67 6.276 5.419 1.218 1.00 44.12 H new ATOM 0 HB1 ALA A 67 7.854 7.053 0.186 1.00 21.32 H new ATOM 0 HB2 ALA A 67 6.500 7.879 0.995 1.00 21.32 H new ATOM 0 HB3 ALA A 67 8.097 7.813 1.777 1.00 21.32 H new ATOM 1054 N ARG A 68 8.969 5.302 3.092 1.00 20.01 N ATOM 1055 CA ARG A 68 10.170 4.576 3.499 1.00 61.50 C ATOM 1056 C ARG A 68 9.817 3.163 3.995 1.00 35.32 C ATOM 1057 O ARG A 68 10.582 2.222 3.787 1.00 42.32 O ATOM 1058 CB ARG A 68 10.844 5.415 4.610 1.00 25.43 C ATOM 1059 CG ARG A 68 12.085 4.805 5.266 1.00 11.24 C ATOM 1060 CD ARG A 68 12.656 5.706 6.375 1.00 71.55 C ATOM 1061 NE ARG A 68 13.140 6.994 5.852 1.00 60.24 N ATOM 1062 CZ ARG A 68 13.304 8.116 6.570 1.00 42.54 C ATOM 1063 NH1 ARG A 68 13.040 8.139 7.871 1.00 61.11 N ATOM 1064 NH2 ARG A 68 13.756 9.207 5.982 1.00 70.20 N ATOM 0 H ARG A 68 8.732 6.057 3.735 1.00 20.01 H new ATOM 0 HA ARG A 68 10.850 4.443 2.657 1.00 61.50 H new ATOM 0 HB2 ARG A 68 11.121 6.381 4.188 1.00 25.43 H new ATOM 0 HB3 ARG A 68 10.106 5.607 5.388 1.00 25.43 H new ATOM 0 HG2 ARG A 68 11.831 3.831 5.685 1.00 11.24 H new ATOM 0 HG3 ARG A 68 12.849 4.636 4.508 1.00 11.24 H new ATOM 0 HD2 ARG A 68 11.887 5.887 7.126 1.00 71.55 H new ATOM 0 HD3 ARG A 68 13.474 5.189 6.876 1.00 71.55 H new ATOM 0 HE ARG A 68 13.370 7.038 4.859 1.00 60.24 H new ATOM 0 HH11 ARG A 68 12.707 7.296 8.339 1.00 61.11 H new ATOM 0 HH12 ARG A 68 13.170 9.000 8.403 1.00 61.11 H new ATOM 0 HH21 ARG A 68 13.979 9.195 4.987 1.00 70.20 H new ATOM 0 HH22 ARG A 68 13.883 10.063 6.523 1.00 70.20 H new ATOM 1078 N ARG A 69 8.639 3.032 4.644 1.00 50.33 N ATOM 1079 CA ARG A 69 8.142 1.742 5.165 1.00 64.01 C ATOM 1080 C ARG A 69 7.620 0.877 4.011 1.00 20.12 C ATOM 1081 O ARG A 69 7.753 -0.350 4.036 1.00 72.10 O ATOM 1082 CB ARG A 69 7.023 1.958 6.214 1.00 44.42 C ATOM 1083 CG ARG A 69 6.498 0.651 6.852 1.00 34.31 C ATOM 1084 CD ARG A 69 5.365 0.877 7.859 1.00 45.23 C ATOM 1085 NE ARG A 69 4.830 -0.400 8.359 1.00 4.04 N ATOM 1086 CZ ARG A 69 4.263 -0.593 9.558 1.00 62.14 C ATOM 1087 NH1 ARG A 69 4.159 0.410 10.424 1.00 62.21 N ATOM 1088 NH2 ARG A 69 3.790 -1.789 9.882 1.00 73.44 N ATOM 0 H ARG A 69 8.009 3.815 4.820 1.00 50.33 H new ATOM 0 HA ARG A 69 8.971 1.230 5.653 1.00 64.01 H new ATOM 0 HB2 ARG A 69 7.399 2.609 7.003 1.00 44.42 H new ATOM 0 HB3 ARG A 69 6.191 2.479 5.740 1.00 44.42 H new ATOM 0 HG2 ARG A 69 6.146 -0.014 6.063 1.00 34.31 H new ATOM 0 HG3 ARG A 69 7.323 0.143 7.352 1.00 34.31 H new ATOM 0 HD2 ARG A 69 5.732 1.472 8.695 1.00 45.23 H new ATOM 0 HD3 ARG A 69 4.566 1.449 7.388 1.00 45.23 H new ATOM 0 HE ARG A 69 4.897 -1.208 7.740 1.00 4.04 H new ATOM 0 HH11 ARG A 69 4.512 1.335 10.178 1.00 62.21 H new ATOM 0 HH12 ARG A 69 3.726 0.255 11.334 1.00 62.21 H new ATOM 0 HH21 ARG A 69 3.858 -2.561 9.219 1.00 73.44 H new ATOM 0 HH22 ARG A 69 3.358 -1.937 10.794 1.00 73.44 H new ATOM 1102 N ALA A 70 7.017 1.545 3.005 1.00 32.23 N ATOM 1103 CA ALA A 70 6.577 0.901 1.762 1.00 23.12 C ATOM 1104 C ALA A 70 7.797 0.370 0.999 1.00 20.54 C ATOM 1105 O ALA A 70 7.767 -0.738 0.468 1.00 3.42 O ATOM 1106 CB ALA A 70 5.766 1.883 0.898 1.00 21.22 C ATOM 0 H ALA A 70 6.824 2.546 3.038 1.00 32.23 H new ATOM 0 HA ALA A 70 5.925 0.062 2.005 1.00 23.12 H new ATOM 0 HB1 ALA A 70 5.450 1.385 -0.019 1.00 21.22 H new ATOM 0 HB2 ALA A 70 4.888 2.216 1.452 1.00 21.22 H new ATOM 0 HB3 ALA A 70 6.385 2.745 0.648 1.00 21.22 H new ATOM 1112 N ALA A 71 8.884 1.174 1.015 1.00 21.11 N ATOM 1113 CA ALA A 71 10.175 0.838 0.385 1.00 31.52 C ATOM 1114 C ALA A 71 10.929 -0.264 1.171 1.00 52.10 C ATOM 1115 O ALA A 71 11.686 -1.051 0.586 1.00 54.43 O ATOM 1116 CB ALA A 71 11.034 2.108 0.262 1.00 55.44 C ATOM 0 H ALA A 71 8.886 2.086 1.473 1.00 21.11 H new ATOM 0 HA ALA A 71 9.977 0.439 -0.610 1.00 31.52 H new ATOM 0 HB1 ALA A 71 11.988 1.859 -0.204 1.00 55.44 H new ATOM 0 HB2 ALA A 71 10.512 2.842 -0.351 1.00 55.44 H new ATOM 0 HB3 ALA A 71 11.212 2.524 1.254 1.00 55.44 H new ATOM 1122 N LYS A 72 10.713 -0.300 2.499 1.00 63.35 N ATOM 1123 CA LYS A 72 11.302 -1.321 3.393 1.00 22.54 C ATOM 1124 C LYS A 72 10.578 -2.671 3.211 1.00 25.43 C ATOM 1125 O LYS A 72 11.203 -3.742 3.245 1.00 21.24 O ATOM 1126 CB LYS A 72 11.221 -0.842 4.871 1.00 44.10 C ATOM 1127 CG LYS A 72 11.802 -1.835 5.907 1.00 43.20 C ATOM 1128 CD LYS A 72 11.817 -1.262 7.345 1.00 62.13 C ATOM 1129 CE LYS A 72 12.381 -2.259 8.371 1.00 34.11 C ATOM 1130 NZ LYS A 72 12.466 -1.664 9.731 1.00 32.20 N ATOM 0 H LYS A 72 10.125 0.377 2.985 1.00 63.35 H new ATOM 0 HA LYS A 72 12.351 -1.461 3.133 1.00 22.54 H new ATOM 0 HB2 LYS A 72 11.751 0.106 4.961 1.00 44.10 H new ATOM 0 HB3 LYS A 72 10.177 -0.649 5.119 1.00 44.10 H new ATOM 0 HG2 LYS A 72 11.214 -2.753 5.893 1.00 43.20 H new ATOM 0 HG3 LYS A 72 12.818 -2.102 5.617 1.00 43.20 H new ATOM 0 HD2 LYS A 72 12.414 -0.350 7.363 1.00 62.13 H new ATOM 0 HD3 LYS A 72 10.803 -0.984 7.633 1.00 62.13 H new ATOM 0 HE2 LYS A 72 11.748 -3.146 8.401 1.00 34.11 H new ATOM 0 HE3 LYS A 72 13.372 -2.585 8.054 1.00 34.11 H new ATOM 0 HZ1 LYS A 72 12.851 -2.367 10.394 1.00 32.20 H new ATOM 0 HZ2 LYS A 72 13.090 -0.832 9.708 1.00 32.20 H new ATOM 0 HZ3 LYS A 72 11.517 -1.376 10.044 1.00 32.20 H new ATOM 1144 N SER A 73 9.252 -2.593 3.005 1.00 11.41 N ATOM 1145 CA SER A 73 8.411 -3.759 2.722 1.00 73.14 C ATOM 1146 C SER A 73 8.707 -4.272 1.300 1.00 4.22 C ATOM 1147 O SER A 73 8.607 -5.474 1.044 1.00 21.52 O ATOM 1148 CB SER A 73 6.911 -3.395 2.883 1.00 53.20 C ATOM 1149 OG SER A 73 6.087 -4.552 2.839 1.00 10.44 O ATOM 0 H SER A 73 8.736 -1.714 3.031 1.00 11.41 H new ATOM 0 HA SER A 73 8.639 -4.552 3.434 1.00 73.14 H new ATOM 0 HB2 SER A 73 6.761 -2.876 3.830 1.00 53.20 H new ATOM 0 HB3 SER A 73 6.616 -2.706 2.092 1.00 53.20 H new ATOM 0 HG SER A 73 5.456 -4.476 2.093 1.00 10.44 H new ATOM 1155 N LEU A 74 9.080 -3.330 0.397 1.00 44.24 N ATOM 1156 CA LEU A 74 9.502 -3.628 -0.986 1.00 41.22 C ATOM 1157 C LEU A 74 10.771 -4.478 -1.008 1.00 41.11 C ATOM 1158 O LEU A 74 10.790 -5.520 -1.663 1.00 20.13 O ATOM 1159 CB LEU A 74 9.712 -2.311 -1.805 1.00 61.12 C ATOM 1160 CG LEU A 74 8.440 -1.746 -2.490 1.00 61.35 C ATOM 1161 CD1 LEU A 74 8.631 -0.304 -2.994 1.00 71.03 C ATOM 1162 CD2 LEU A 74 7.996 -2.682 -3.625 1.00 72.11 C ATOM 0 H LEU A 74 9.095 -2.334 0.616 1.00 44.24 H new ATOM 0 HA LEU A 74 8.703 -4.201 -1.456 1.00 41.22 H new ATOM 0 HB2 LEU A 74 10.115 -1.548 -1.138 1.00 61.12 H new ATOM 0 HB3 LEU A 74 10.466 -2.495 -2.571 1.00 61.12 H new ATOM 0 HG LEU A 74 7.652 -1.702 -1.739 1.00 61.35 H new ATOM 0 HD11 LEU A 74 7.711 0.042 -3.465 1.00 71.03 H new ATOM 0 HD12 LEU A 74 8.875 0.346 -2.154 1.00 71.03 H new ATOM 0 HD13 LEU A 74 9.443 -0.277 -3.721 1.00 71.03 H new ATOM 0 HD21 LEU A 74 7.102 -2.278 -4.101 1.00 72.11 H new ATOM 0 HD22 LEU A 74 8.794 -2.764 -4.363 1.00 72.11 H new ATOM 0 HD23 LEU A 74 7.776 -3.669 -3.218 1.00 72.11 H new ATOM 1174 N SER A 75 11.821 -4.027 -0.292 1.00 1.44 N ATOM 1175 CA SER A 75 13.130 -4.718 -0.263 1.00 10.11 C ATOM 1176 C SER A 75 12.995 -6.163 0.269 1.00 1.05 C ATOM 1177 O SER A 75 13.649 -7.082 -0.234 1.00 4.42 O ATOM 1178 CB SER A 75 14.141 -3.893 0.570 1.00 3.43 C ATOM 1179 OG SER A 75 13.607 -3.534 1.834 1.00 34.22 O ATOM 0 H SER A 75 11.789 -3.182 0.278 1.00 1.44 H new ATOM 0 HA SER A 75 13.507 -4.795 -1.283 1.00 10.11 H new ATOM 0 HB2 SER A 75 15.054 -4.471 0.711 1.00 3.43 H new ATOM 0 HB3 SER A 75 14.416 -2.992 0.021 1.00 3.43 H new ATOM 0 HG SER A 75 12.705 -3.907 1.926 1.00 34.22 H new ATOM 1185 N GLU A 76 12.129 -6.335 1.287 1.00 23.33 N ATOM 1186 CA GLU A 76 11.767 -7.631 1.855 1.00 75.01 C ATOM 1187 C GLU A 76 10.950 -8.485 0.842 1.00 0.51 C ATOM 1188 O GLU A 76 11.109 -9.710 0.778 1.00 60.34 O ATOM 1189 CB GLU A 76 10.971 -7.371 3.178 1.00 71.34 C ATOM 1190 CG GLU A 76 11.271 -8.334 4.338 1.00 51.13 C ATOM 1191 CD GLU A 76 10.679 -9.750 4.172 1.00 61.35 C ATOM 1192 OE1 GLU A 76 9.470 -9.929 4.446 1.00 42.52 O ATOM 1193 OE2 GLU A 76 11.409 -10.679 3.759 1.00 52.43 O ATOM 0 H GLU A 76 11.656 -5.554 1.741 1.00 23.33 H new ATOM 0 HA GLU A 76 12.665 -8.208 2.078 1.00 75.01 H new ATOM 0 HB2 GLU A 76 11.179 -6.354 3.511 1.00 71.34 H new ATOM 0 HB3 GLU A 76 9.905 -7.422 2.955 1.00 71.34 H new ATOM 0 HG2 GLU A 76 12.352 -8.418 4.452 1.00 51.13 H new ATOM 0 HG3 GLU A 76 10.886 -7.900 5.261 1.00 51.13 H new ATOM 1200 N ALA A 77 10.110 -7.808 0.034 1.00 35.21 N ATOM 1201 CA ALA A 77 9.212 -8.451 -0.948 1.00 11.10 C ATOM 1202 C ALA A 77 9.987 -8.968 -2.178 1.00 24.24 C ATOM 1203 O ALA A 77 9.685 -10.047 -2.691 1.00 44.42 O ATOM 1204 CB ALA A 77 8.111 -7.466 -1.382 1.00 72.50 C ATOM 0 H ALA A 77 10.035 -6.791 0.044 1.00 35.21 H new ATOM 0 HA ALA A 77 8.752 -9.313 -0.465 1.00 11.10 H new ATOM 0 HB1 ALA A 77 7.455 -7.950 -2.106 1.00 72.50 H new ATOM 0 HB2 ALA A 77 7.530 -7.163 -0.511 1.00 72.50 H new ATOM 0 HB3 ALA A 77 8.568 -6.587 -1.837 1.00 72.50 H new ATOM 1210 N TYR A 78 10.995 -8.192 -2.627 1.00 25.43 N ATOM 1211 CA TYR A 78 11.815 -8.523 -3.819 1.00 32.23 C ATOM 1212 C TYR A 78 12.576 -9.850 -3.647 1.00 22.33 C ATOM 1213 O TYR A 78 12.803 -10.565 -4.628 1.00 1.11 O ATOM 1214 CB TYR A 78 12.806 -7.367 -4.146 1.00 23.34 C ATOM 1215 CG TYR A 78 12.155 -6.119 -4.767 1.00 11.04 C ATOM 1216 CD1 TYR A 78 11.393 -6.226 -5.929 1.00 10.44 C ATOM 1217 CD2 TYR A 78 12.286 -4.851 -4.198 1.00 73.35 C ATOM 1218 CE1 TYR A 78 10.794 -5.121 -6.494 1.00 62.03 C ATOM 1219 CE2 TYR A 78 11.683 -3.746 -4.758 1.00 14.55 C ATOM 1220 CZ TYR A 78 10.935 -3.886 -5.903 1.00 21.02 C ATOM 1221 OH TYR A 78 10.320 -2.783 -6.458 1.00 14.41 O ATOM 0 H TYR A 78 11.266 -7.318 -2.176 1.00 25.43 H new ATOM 0 HA TYR A 78 11.128 -8.646 -4.656 1.00 32.23 H new ATOM 0 HB2 TYR A 78 13.318 -7.075 -3.229 1.00 23.34 H new ATOM 0 HB3 TYR A 78 13.567 -7.742 -4.830 1.00 23.34 H new ATOM 0 HD1 TYR A 78 11.270 -7.192 -6.395 1.00 10.44 H new ATOM 0 HD2 TYR A 78 12.873 -4.734 -3.299 1.00 73.35 H new ATOM 0 HE1 TYR A 78 10.215 -5.224 -7.400 1.00 62.03 H new ATOM 0 HE2 TYR A 78 11.797 -2.775 -4.300 1.00 14.55 H new ATOM 0 HH TYR A 78 10.520 -1.990 -5.917 1.00 14.41 H new ATOM 1231 N GLN A 79 12.942 -10.174 -2.390 1.00 2.22 N ATOM 1232 CA GLN A 79 13.627 -11.442 -2.040 1.00 61.54 C ATOM 1233 C GLN A 79 12.752 -12.661 -2.403 1.00 34.34 C ATOM 1234 O GLN A 79 13.261 -13.699 -2.841 1.00 33.41 O ATOM 1235 CB GLN A 79 13.956 -11.479 -0.524 1.00 51.44 C ATOM 1236 CG GLN A 79 14.657 -10.228 0.017 1.00 63.03 C ATOM 1237 CD GLN A 79 15.018 -10.348 1.496 1.00 34.21 C ATOM 1238 OE1 GLN A 79 14.061 -10.086 2.375 1.00 31.40 O flip ATOM 1239 NE2 GLN A 79 16.130 -10.746 1.849 1.00 14.14 N flip ATOM 0 H GLN A 79 12.773 -9.567 -1.588 1.00 2.22 H new ATOM 0 HA GLN A 79 14.553 -11.489 -2.613 1.00 61.54 H new ATOM 0 HB2 GLN A 79 13.029 -11.626 0.030 1.00 51.44 H new ATOM 0 HB3 GLN A 79 14.587 -12.345 -0.325 1.00 51.44 H new ATOM 0 HG2 GLN A 79 15.563 -10.046 -0.560 1.00 63.03 H new ATOM 0 HG3 GLN A 79 14.009 -9.363 -0.126 1.00 63.03 H new ATOM 0 HE21 GLN A 79 16.848 -10.940 1.151 1.00 14.14 H new ATOM 0 HE22 GLN A 79 16.332 -10.882 2.839 1.00 14.14 H new ATOM 1248 N LYS A 80 11.426 -12.484 -2.227 1.00 51.24 N ATOM 1249 CA LYS A 80 10.411 -13.526 -2.473 1.00 61.05 C ATOM 1250 C LYS A 80 10.207 -13.732 -3.991 1.00 72.51 C ATOM 1251 O LYS A 80 9.969 -14.856 -4.452 1.00 10.21 O ATOM 1252 CB LYS A 80 9.065 -13.132 -1.792 1.00 12.22 C ATOM 1253 CG LYS A 80 9.221 -12.571 -0.356 1.00 62.02 C ATOM 1254 CD LYS A 80 7.871 -12.266 0.332 1.00 71.10 C ATOM 1255 CE LYS A 80 8.034 -11.490 1.658 1.00 65.15 C ATOM 1256 NZ LYS A 80 8.929 -12.179 2.625 1.00 41.20 N ATOM 0 H LYS A 80 11.027 -11.602 -1.906 1.00 51.24 H new ATOM 0 HA LYS A 80 10.760 -14.465 -2.043 1.00 61.05 H new ATOM 0 HB2 LYS A 80 8.563 -12.387 -2.409 1.00 12.22 H new ATOM 0 HB3 LYS A 80 8.417 -14.008 -1.760 1.00 12.22 H new ATOM 0 HG2 LYS A 80 9.775 -13.289 0.249 1.00 62.02 H new ATOM 0 HG3 LYS A 80 9.816 -11.659 -0.393 1.00 62.02 H new ATOM 0 HD2 LYS A 80 7.245 -11.687 -0.347 1.00 71.10 H new ATOM 0 HD3 LYS A 80 7.348 -13.203 0.527 1.00 71.10 H new ATOM 0 HE2 LYS A 80 8.432 -10.498 1.446 1.00 65.15 H new ATOM 0 HE3 LYS A 80 7.054 -11.350 2.114 1.00 65.15 H new ATOM 0 HZ1 LYS A 80 9.028 -11.597 3.481 1.00 41.20 H new ATOM 0 HZ2 LYS A 80 8.522 -13.102 2.878 1.00 41.20 H new ATOM 0 HZ3 LYS A 80 9.864 -12.320 2.192 1.00 41.20 H new ATOM 1270 N VAL A 81 10.326 -12.621 -4.750 1.00 33.32 N ATOM 1271 CA VAL A 81 10.161 -12.595 -6.226 1.00 12.44 C ATOM 1272 C VAL A 81 11.329 -13.326 -6.917 1.00 23.30 C ATOM 1273 O VAL A 81 11.153 -14.003 -7.939 1.00 63.23 O ATOM 1274 CB VAL A 81 10.075 -11.109 -6.746 1.00 53.40 C ATOM 1275 CG1 VAL A 81 9.855 -11.023 -8.281 1.00 14.34 C ATOM 1276 CG2 VAL A 81 8.975 -10.346 -5.994 1.00 73.21 C ATOM 0 H VAL A 81 10.541 -11.706 -4.354 1.00 33.32 H new ATOM 0 HA VAL A 81 9.232 -13.109 -6.472 1.00 12.44 H new ATOM 0 HB VAL A 81 11.038 -10.641 -6.544 1.00 53.40 H new ATOM 0 HG11 VAL A 81 9.804 -9.977 -8.583 1.00 14.34 H new ATOM 0 HG12 VAL A 81 10.684 -11.509 -8.795 1.00 14.34 H new ATOM 0 HG13 VAL A 81 8.923 -11.523 -8.543 1.00 14.34 H new ATOM 0 HG21 VAL A 81 8.926 -9.321 -6.362 1.00 73.21 H new ATOM 0 HG22 VAL A 81 8.015 -10.837 -6.157 1.00 73.21 H new ATOM 0 HG23 VAL A 81 9.202 -10.338 -4.928 1.00 73.21 H new