USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=19 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 Set 1.1: A 32 TYR OH : rot -37:sc= 0.392 USER MOD Set 1.2: A 73 SER OG : rot 67:sc= 0.914 USER MOD Set 2.1: A 39 ASN : amide:sc= 1.09 K(o=3.2,f=-7.7!) USER MOD Set 2.2: A 80 LYS NZ :NH3+ -115:sc= 2.07 (180deg=-0.032) USER MOD Single : A 7 ASN : amide:sc= -1.15 X(o=-1.1,f=-0.66) 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= -0.147 USER MOD Single : A 16 LYS NZ :NH3+ -117:sc= 0.677 (180deg=0.00349) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0297 F(o=-1.6!,f=-0.03) USER MOD Single : A 23 GLN : amide:sc= 0.0786 K(o=0.079,f=-2.2!) USER MOD Single : A 27 MET CE :methyl 172:sc= -1.05 (180deg=-1.14) USER MOD Single : A 33 ASN :FLIP amide:sc= 0.0206 F(o=-1.4,f=0.021) USER MOD Single : A 38 LYS NZ :NH3+ 177:sc= 0.662 (180deg=0.661) USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= 0.542 (180deg=0.128) USER MOD Single : A 41 MET CE :methyl 172:sc= -0.916 (180deg=-1.21) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0212) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -169:sc= 0.0715 (180deg=-0.0865) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 138:sc= -0.0191 (180deg=-0.241) USER MOD Single : A 75 SER OG : rot 73:sc= 0.506 USER MOD Single : A 78 TYR OH : rot 180:sc= -0.196 USER MOD Single : A 79 GLN :FLIP amide:sc= -0.0775 F(o=-0.59,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 28 N PRO A 4 -7.543 -12.316 3.292 1.00 22.10 N ATOM 29 CA PRO A 4 -6.947 -10.989 2.957 1.00 74.13 C ATOM 30 C PRO A 4 -7.736 -10.195 1.890 1.00 2.24 C ATOM 31 O PRO A 4 -7.736 -8.968 1.911 1.00 0.02 O ATOM 32 CB PRO A 4 -5.536 -11.354 2.458 1.00 11.20 C ATOM 33 CG PRO A 4 -5.186 -12.588 3.230 1.00 52.24 C ATOM 34 CD PRO A 4 -6.478 -13.375 3.337 1.00 11.20 C ATOM 0 HA PRO A 4 -6.954 -10.321 3.818 1.00 74.13 H new ATOM 0 HB2 PRO A 4 -5.528 -11.540 1.384 1.00 11.20 H new ATOM 0 HB3 PRO A 4 -4.825 -10.550 2.648 1.00 11.20 H new ATOM 0 HG2 PRO A 4 -4.415 -13.165 2.720 1.00 52.24 H new ATOM 0 HG3 PRO A 4 -4.796 -12.337 4.216 1.00 52.24 H new ATOM 0 HD2 PRO A 4 -6.584 -14.085 2.517 1.00 11.20 H new ATOM 0 HD3 PRO A 4 -6.522 -13.949 4.263 1.00 11.20 H new ATOM 42 N ASP A 5 -8.418 -10.937 0.992 1.00 22.32 N ATOM 43 CA ASP A 5 -9.272 -10.385 -0.086 1.00 50.25 C ATOM 44 C ASP A 5 -10.400 -9.491 0.473 1.00 4.42 C ATOM 45 O ASP A 5 -10.676 -8.420 -0.067 1.00 4.40 O ATOM 46 CB ASP A 5 -9.894 -11.542 -0.913 1.00 71.03 C ATOM 47 CG ASP A 5 -8.848 -12.524 -1.459 1.00 13.44 C ATOM 48 OD1 ASP A 5 -8.490 -13.482 -0.736 1.00 43.52 O ATOM 49 OD2 ASP A 5 -8.374 -12.341 -2.602 1.00 13.24 O ATOM 0 H ASP A 5 -8.391 -11.957 0.994 1.00 22.32 H new ATOM 0 HA ASP A 5 -8.637 -9.769 -0.723 1.00 50.25 H new ATOM 0 HB2 ASP A 5 -10.603 -12.086 -0.289 1.00 71.03 H new ATOM 0 HB3 ASP A 5 -10.459 -11.122 -1.746 1.00 71.03 H new ATOM 54 N GLU A 6 -11.045 -9.950 1.562 1.00 73.13 N ATOM 55 CA GLU A 6 -12.152 -9.218 2.204 1.00 71.24 C ATOM 56 C GLU A 6 -11.623 -7.971 2.941 1.00 72.02 C ATOM 57 O GLU A 6 -12.300 -6.938 3.007 1.00 12.51 O ATOM 58 CB GLU A 6 -12.914 -10.142 3.186 1.00 40.04 C ATOM 59 CG GLU A 6 -14.221 -9.535 3.738 1.00 60.41 C ATOM 60 CD GLU A 6 -14.869 -10.393 4.828 1.00 31.52 C ATOM 61 OE1 GLU A 6 -14.532 -10.206 6.008 1.00 31.45 O ATOM 62 OE2 GLU A 6 -15.697 -11.270 4.510 1.00 3.43 O ATOM 0 H GLU A 6 -10.815 -10.833 2.019 1.00 73.13 H new ATOM 0 HA GLU A 6 -12.843 -8.891 1.427 1.00 71.24 H new ATOM 0 HB2 GLU A 6 -13.147 -11.079 2.680 1.00 40.04 H new ATOM 0 HB3 GLU A 6 -12.258 -10.386 4.022 1.00 40.04 H new ATOM 0 HG2 GLU A 6 -14.012 -8.544 4.140 1.00 60.41 H new ATOM 0 HG3 GLU A 6 -14.928 -9.404 2.919 1.00 60.41 H new ATOM 69 N ASN A 7 -10.390 -8.091 3.481 1.00 61.11 N ATOM 70 CA ASN A 7 -9.688 -6.978 4.151 1.00 61.13 C ATOM 71 C ASN A 7 -9.414 -5.843 3.140 1.00 54.23 C ATOM 72 O ASN A 7 -9.578 -4.664 3.465 1.00 52.53 O ATOM 73 CB ASN A 7 -8.362 -7.482 4.788 1.00 74.30 C ATOM 74 CG ASN A 7 -8.562 -8.594 5.834 1.00 53.53 C ATOM 75 OD1 ASN A 7 -9.581 -8.647 6.535 1.00 24.42 O ATOM 76 ND2 ASN A 7 -7.600 -9.497 5.936 1.00 31.50 N ATOM 0 H ASN A 7 -9.856 -8.960 3.464 1.00 61.11 H new ATOM 0 HA ASN A 7 -10.321 -6.587 4.948 1.00 61.13 H new ATOM 0 HB2 ASN A 7 -7.707 -7.851 3.999 1.00 74.30 H new ATOM 0 HB3 ASN A 7 -7.852 -6.641 5.258 1.00 74.30 H new ATOM 0 HD21 ASN A 7 -7.687 -10.262 6.605 1.00 31.50 H new ATOM 0 HD22 ASN A 7 -6.771 -9.428 5.345 1.00 31.50 H new ATOM 83 N ILE A 8 -9.051 -6.244 1.900 1.00 30.44 N ATOM 84 CA ILE A 8 -8.814 -5.329 0.764 1.00 5.52 C ATOM 85 C ILE A 8 -10.067 -4.477 0.470 1.00 3.14 C ATOM 86 O ILE A 8 -9.944 -3.273 0.252 1.00 35.21 O ATOM 87 CB ILE A 8 -8.389 -6.138 -0.525 1.00 4.43 C ATOM 88 CG1 ILE A 8 -7.025 -6.855 -0.290 1.00 51.11 C ATOM 89 CG2 ILE A 8 -8.344 -5.249 -1.796 1.00 55.42 C ATOM 90 CD1 ILE A 8 -6.655 -7.881 -1.349 1.00 23.21 C ATOM 0 H ILE A 8 -8.913 -7.226 1.659 1.00 30.44 H new ATOM 0 HA ILE A 8 -8.000 -4.658 1.039 1.00 5.52 H new ATOM 0 HB ILE A 8 -9.155 -6.892 -0.703 1.00 4.43 H new ATOM 0 HG12 ILE A 8 -6.238 -6.102 -0.242 1.00 51.11 H new ATOM 0 HG13 ILE A 8 -7.053 -7.349 0.681 1.00 51.11 H new ATOM 0 HG21 ILE A 8 -8.047 -5.854 -2.653 1.00 55.42 H new ATOM 0 HG22 ILE A 8 -9.331 -4.823 -1.977 1.00 55.42 H new ATOM 0 HG23 ILE A 8 -7.623 -4.445 -1.652 1.00 55.42 H new ATOM 0 HD11 ILE A 8 -5.692 -8.327 -1.102 1.00 23.21 H new ATOM 0 HD12 ILE A 8 -7.417 -8.659 -1.384 1.00 23.21 H new ATOM 0 HD13 ILE A 8 -6.590 -7.393 -2.321 1.00 23.21 H new ATOM 102 N ALA A 9 -11.259 -5.121 0.523 1.00 31.24 N ATOM 103 CA ALA A 9 -12.557 -4.451 0.280 1.00 21.13 C ATOM 104 C ALA A 9 -12.747 -3.257 1.229 1.00 40.44 C ATOM 105 O ALA A 9 -13.215 -2.199 0.814 1.00 42.22 O ATOM 106 CB ALA A 9 -13.721 -5.442 0.437 1.00 55.45 C ATOM 0 H ALA A 9 -11.346 -6.115 0.735 1.00 31.24 H new ATOM 0 HA ALA A 9 -12.552 -4.079 -0.745 1.00 21.13 H new ATOM 0 HB1 ALA A 9 -14.664 -4.927 0.254 1.00 55.45 H new ATOM 0 HB2 ALA A 9 -13.606 -6.255 -0.280 1.00 55.45 H new ATOM 0 HB3 ALA A 9 -13.720 -5.848 1.449 1.00 55.45 H new ATOM 112 N LYS A 10 -12.337 -3.452 2.499 1.00 52.34 N ATOM 113 CA LYS A 10 -12.397 -2.419 3.544 1.00 51.55 C ATOM 114 C LYS A 10 -11.387 -1.293 3.272 1.00 20.33 C ATOM 115 O LYS A 10 -11.693 -0.116 3.481 1.00 61.24 O ATOM 116 CB LYS A 10 -12.145 -3.045 4.934 1.00 31.52 C ATOM 117 CG LYS A 10 -12.062 -2.017 6.098 1.00 15.02 C ATOM 118 CD LYS A 10 -12.133 -2.674 7.492 1.00 12.24 C ATOM 119 CE LYS A 10 -13.449 -3.437 7.697 1.00 44.22 C ATOM 120 NZ LYS A 10 -13.611 -3.918 9.087 1.00 3.23 N ATOM 0 H LYS A 10 -11.953 -4.338 2.827 1.00 52.34 H new ATOM 0 HA LYS A 10 -13.396 -1.984 3.530 1.00 51.55 H new ATOM 0 HB2 LYS A 10 -12.944 -3.755 5.149 1.00 31.52 H new ATOM 0 HB3 LYS A 10 -11.215 -3.612 4.900 1.00 31.52 H new ATOM 0 HG2 LYS A 10 -11.131 -1.457 6.014 1.00 15.02 H new ATOM 0 HG3 LYS A 10 -12.876 -1.299 5.999 1.00 15.02 H new ATOM 0 HD2 LYS A 10 -11.293 -3.358 7.614 1.00 12.24 H new ATOM 0 HD3 LYS A 10 -12.034 -1.907 8.260 1.00 12.24 H new ATOM 0 HE2 LYS A 10 -14.286 -2.788 7.440 1.00 44.22 H new ATOM 0 HE3 LYS A 10 -13.483 -4.287 7.015 1.00 44.22 H new ATOM 0 HZ1 LYS A 10 -14.514 -4.427 9.175 1.00 3.23 H new ATOM 0 HZ2 LYS A 10 -12.828 -4.559 9.326 1.00 3.23 H new ATOM 0 HZ3 LYS A 10 -13.606 -3.107 9.738 1.00 3.23 H new ATOM 134 N PHE A 11 -10.184 -1.669 2.802 1.00 63.14 N ATOM 135 CA PHE A 11 -9.125 -0.698 2.467 1.00 43.44 C ATOM 136 C PHE A 11 -9.526 0.135 1.232 1.00 3.52 C ATOM 137 O PHE A 11 -9.095 1.270 1.092 1.00 70.41 O ATOM 138 CB PHE A 11 -7.763 -1.408 2.232 1.00 25.42 C ATOM 139 CG PHE A 11 -7.257 -2.240 3.419 1.00 34.04 C ATOM 140 CD1 PHE A 11 -7.397 -1.780 4.732 1.00 51.02 C ATOM 141 CD2 PHE A 11 -6.658 -3.492 3.225 1.00 74.54 C ATOM 142 CE1 PHE A 11 -6.962 -2.540 5.800 1.00 64.11 C ATOM 143 CE2 PHE A 11 -6.226 -4.252 4.298 1.00 42.53 C ATOM 144 CZ PHE A 11 -6.377 -3.777 5.585 1.00 53.43 C ATOM 0 H PHE A 11 -9.920 -2.642 2.645 1.00 63.14 H new ATOM 0 HA PHE A 11 -9.006 -0.024 3.316 1.00 43.44 H new ATOM 0 HB2 PHE A 11 -7.854 -2.059 1.363 1.00 25.42 H new ATOM 0 HB3 PHE A 11 -7.014 -0.655 1.989 1.00 25.42 H new ATOM 0 HD1 PHE A 11 -7.852 -0.817 4.913 1.00 51.02 H new ATOM 0 HD2 PHE A 11 -6.531 -3.870 2.221 1.00 74.54 H new ATOM 0 HE1 PHE A 11 -7.078 -2.168 6.807 1.00 64.11 H new ATOM 0 HE2 PHE A 11 -5.771 -5.217 4.128 1.00 42.53 H new ATOM 0 HZ PHE A 11 -6.040 -4.369 6.423 1.00 53.43 H new ATOM 154 N GLU A 12 -10.367 -0.452 0.358 1.00 21.02 N ATOM 155 CA GLU A 12 -10.923 0.231 -0.826 1.00 21.51 C ATOM 156 C GLU A 12 -12.029 1.224 -0.413 1.00 2.23 C ATOM 157 O GLU A 12 -12.186 2.267 -1.044 1.00 24.21 O ATOM 158 CB GLU A 12 -11.468 -0.803 -1.844 1.00 14.50 C ATOM 159 CG GLU A 12 -10.393 -1.710 -2.483 1.00 42.03 C ATOM 160 CD GLU A 12 -10.987 -2.766 -3.434 1.00 13.15 C ATOM 161 OE1 GLU A 12 -11.494 -3.794 -2.949 1.00 73.13 O ATOM 162 OE2 GLU A 12 -10.982 -2.556 -4.669 1.00 4.11 O ATOM 0 H GLU A 12 -10.681 -1.418 0.454 1.00 21.02 H new ATOM 0 HA GLU A 12 -10.122 0.794 -1.305 1.00 21.51 H new ATOM 0 HB2 GLU A 12 -12.204 -1.432 -1.343 1.00 14.50 H new ATOM 0 HB3 GLU A 12 -11.992 -0.270 -2.637 1.00 14.50 H new ATOM 0 HG2 GLU A 12 -9.683 -1.092 -3.033 1.00 42.03 H new ATOM 0 HG3 GLU A 12 -9.833 -2.213 -1.694 1.00 42.03 H new ATOM 169 N LYS A 13 -12.788 0.886 0.662 1.00 50.14 N ATOM 170 CA LYS A 13 -13.782 1.804 1.276 1.00 20.23 C ATOM 171 C LYS A 13 -13.061 3.029 1.860 1.00 71.21 C ATOM 172 O LYS A 13 -13.458 4.173 1.629 1.00 52.12 O ATOM 173 CB LYS A 13 -14.592 1.091 2.399 1.00 1.21 C ATOM 174 CG LYS A 13 -15.375 -0.154 1.942 1.00 64.24 C ATOM 175 CD LYS A 13 -15.974 -0.942 3.131 1.00 34.03 C ATOM 176 CE LYS A 13 -16.560 -2.300 2.713 1.00 33.45 C ATOM 177 NZ LYS A 13 -17.715 -2.162 1.787 1.00 21.04 N ATOM 0 H LYS A 13 -12.729 -0.022 1.123 1.00 50.14 H new ATOM 0 HA LYS A 13 -14.480 2.118 0.500 1.00 20.23 H new ATOM 0 HB2 LYS A 13 -13.905 0.799 3.193 1.00 1.21 H new ATOM 0 HB3 LYS A 13 -15.293 1.805 2.831 1.00 1.21 H new ATOM 0 HG2 LYS A 13 -16.177 0.151 1.270 1.00 64.24 H new ATOM 0 HG3 LYS A 13 -14.714 -0.807 1.373 1.00 64.24 H new ATOM 0 HD2 LYS A 13 -15.200 -1.101 3.882 1.00 34.03 H new ATOM 0 HD3 LYS A 13 -16.755 -0.344 3.600 1.00 34.03 H new ATOM 0 HE2 LYS A 13 -15.783 -2.895 2.233 1.00 33.45 H new ATOM 0 HE3 LYS A 13 -16.875 -2.845 3.603 1.00 33.45 H new ATOM 0 HZ1 LYS A 13 -18.073 -3.105 1.536 1.00 21.04 H new ATOM 0 HZ2 LYS A 13 -18.470 -1.618 2.252 1.00 21.04 H new ATOM 0 HZ3 LYS A 13 -17.411 -1.666 0.925 1.00 21.04 H new ATOM 191 N ALA A 14 -11.971 2.740 2.596 1.00 1.43 N ATOM 192 CA ALA A 14 -11.114 3.751 3.225 1.00 13.43 C ATOM 193 C ALA A 14 -10.345 4.564 2.172 1.00 41.12 C ATOM 194 O ALA A 14 -10.038 5.725 2.408 1.00 63.23 O ATOM 195 CB ALA A 14 -10.144 3.074 4.208 1.00 51.53 C ATOM 0 H ALA A 14 -11.661 1.784 2.770 1.00 1.43 H new ATOM 0 HA ALA A 14 -11.748 4.446 3.775 1.00 13.43 H new ATOM 0 HB1 ALA A 14 -9.510 3.830 4.672 1.00 51.53 H new ATOM 0 HB2 ALA A 14 -10.712 2.553 4.979 1.00 51.53 H new ATOM 0 HB3 ALA A 14 -9.522 2.359 3.670 1.00 51.53 H new ATOM 201 N TYR A 15 -10.055 3.924 1.016 1.00 22.15 N ATOM 202 CA TYR A 15 -9.332 4.540 -0.118 1.00 72.24 C ATOM 203 C TYR A 15 -10.210 5.583 -0.818 1.00 71.20 C ATOM 204 O TYR A 15 -9.772 6.706 -1.074 1.00 40.30 O ATOM 205 CB TYR A 15 -8.909 3.437 -1.135 1.00 32.14 C ATOM 206 CG TYR A 15 -8.103 3.935 -2.346 1.00 51.23 C ATOM 207 CD1 TYR A 15 -6.718 4.090 -2.275 1.00 31.35 C ATOM 208 CD2 TYR A 15 -8.720 4.242 -3.564 1.00 73.30 C ATOM 209 CE1 TYR A 15 -5.990 4.542 -3.354 1.00 30.22 C ATOM 210 CE2 TYR A 15 -7.992 4.691 -4.648 1.00 13.52 C ATOM 211 CZ TYR A 15 -6.624 4.835 -4.536 1.00 34.22 C ATOM 212 OH TYR A 15 -5.884 5.276 -5.614 1.00 23.22 O ATOM 0 H TYR A 15 -10.320 2.954 0.844 1.00 22.15 H new ATOM 0 HA TYR A 15 -8.443 5.039 0.267 1.00 72.24 H new ATOM 0 HB2 TYR A 15 -8.317 2.688 -0.609 1.00 32.14 H new ATOM 0 HB3 TYR A 15 -9.807 2.937 -1.498 1.00 32.14 H new ATOM 0 HD1 TYR A 15 -6.206 3.851 -1.355 1.00 31.35 H new ATOM 0 HD2 TYR A 15 -9.790 4.125 -3.658 1.00 73.30 H new ATOM 0 HE1 TYR A 15 -4.920 4.666 -3.270 1.00 30.22 H new ATOM 0 HE2 TYR A 15 -8.490 4.928 -5.577 1.00 13.52 H new ATOM 0 HH TYR A 15 -6.480 5.439 -6.375 1.00 23.22 H new ATOM 222 N LYS A 16 -11.447 5.183 -1.148 1.00 53.31 N ATOM 223 CA LYS A 16 -12.390 6.043 -1.879 1.00 24.02 C ATOM 224 C LYS A 16 -12.932 7.163 -0.981 1.00 25.11 C ATOM 225 O LYS A 16 -13.212 8.265 -1.466 1.00 25.54 O ATOM 226 CB LYS A 16 -13.540 5.197 -2.475 1.00 41.50 C ATOM 227 CG LYS A 16 -13.085 4.145 -3.512 1.00 34.04 C ATOM 228 CD LYS A 16 -12.316 4.749 -4.712 1.00 50.54 C ATOM 229 CE LYS A 16 -13.176 5.680 -5.584 1.00 45.31 C ATOM 230 NZ LYS A 16 -12.415 6.208 -6.749 1.00 2.51 N ATOM 0 H LYS A 16 -11.820 4.262 -0.918 1.00 53.31 H new ATOM 0 HA LYS A 16 -11.853 6.517 -2.701 1.00 24.02 H new ATOM 0 HB2 LYS A 16 -14.060 4.688 -1.663 1.00 41.50 H new ATOM 0 HB3 LYS A 16 -14.261 5.866 -2.945 1.00 41.50 H new ATOM 0 HG2 LYS A 16 -12.450 3.410 -3.017 1.00 34.04 H new ATOM 0 HG3 LYS A 16 -13.960 3.611 -3.883 1.00 34.04 H new ATOM 0 HD2 LYS A 16 -11.455 5.305 -4.340 1.00 50.54 H new ATOM 0 HD3 LYS A 16 -11.929 3.939 -5.331 1.00 50.54 H new ATOM 0 HE2 LYS A 16 -14.053 5.138 -5.938 1.00 45.31 H new ATOM 0 HE3 LYS A 16 -13.538 6.512 -4.980 1.00 45.31 H new ATOM 0 HZ1 LYS A 16 -12.340 7.243 -6.675 1.00 2.51 H new ATOM 0 HZ2 LYS A 16 -11.462 5.792 -6.759 1.00 2.51 H new ATOM 0 HZ3 LYS A 16 -12.910 5.959 -7.629 1.00 2.51 H new ATOM 244 N LYS A 17 -13.051 6.876 0.332 1.00 20.41 N ATOM 245 CA LYS A 17 -13.448 7.879 1.328 1.00 13.50 C ATOM 246 C LYS A 17 -12.313 8.896 1.531 1.00 73.14 C ATOM 247 O LYS A 17 -12.559 10.096 1.650 1.00 22.51 O ATOM 248 CB LYS A 17 -13.820 7.220 2.683 1.00 61.21 C ATOM 249 CG LYS A 17 -14.331 8.220 3.754 1.00 44.23 C ATOM 250 CD LYS A 17 -15.629 8.948 3.315 1.00 41.41 C ATOM 251 CE LYS A 17 -16.035 10.075 4.270 1.00 43.34 C ATOM 252 NZ LYS A 17 -17.313 10.715 3.853 1.00 43.31 N ATOM 0 H LYS A 17 -12.875 5.951 0.723 1.00 20.41 H new ATOM 0 HA LYS A 17 -14.333 8.393 0.952 1.00 13.50 H new ATOM 0 HB2 LYS A 17 -14.588 6.466 2.510 1.00 61.21 H new ATOM 0 HB3 LYS A 17 -12.945 6.700 3.074 1.00 61.21 H new ATOM 0 HG2 LYS A 17 -14.515 7.686 4.686 1.00 44.23 H new ATOM 0 HG3 LYS A 17 -13.555 8.958 3.957 1.00 44.23 H new ATOM 0 HD2 LYS A 17 -15.488 9.359 2.315 1.00 41.41 H new ATOM 0 HD3 LYS A 17 -16.441 8.224 3.250 1.00 41.41 H new ATOM 0 HE2 LYS A 17 -16.139 9.677 5.279 1.00 43.34 H new ATOM 0 HE3 LYS A 17 -15.246 10.826 4.304 1.00 43.34 H new ATOM 0 HZ1 LYS A 17 -17.556 11.473 4.522 1.00 43.31 H new ATOM 0 HZ2 LYS A 17 -17.205 11.116 2.900 1.00 43.31 H new ATOM 0 HZ3 LYS A 17 -18.071 10.003 3.845 1.00 43.31 H new ATOM 266 N ALA A 18 -11.076 8.375 1.567 1.00 42.43 N ATOM 267 CA ALA A 18 -9.850 9.184 1.612 1.00 31.23 C ATOM 268 C ALA A 18 -9.792 10.169 0.433 1.00 21.52 C ATOM 269 O ALA A 18 -9.415 11.322 0.594 1.00 32.40 O ATOM 270 CB ALA A 18 -8.650 8.268 1.531 1.00 51.23 C ATOM 0 H ALA A 18 -10.899 7.371 1.566 1.00 42.43 H new ATOM 0 HA ALA A 18 -9.847 9.749 2.544 1.00 31.23 H new ATOM 0 HB1 ALA A 18 -7.736 8.862 1.564 1.00 51.23 H new ATOM 0 HB2 ALA A 18 -8.663 7.576 2.373 1.00 51.23 H new ATOM 0 HB3 ALA A 18 -8.684 7.706 0.598 1.00 51.23 H new ATOM 276 N GLU A 19 -10.182 9.653 -0.746 1.00 44.11 N ATOM 277 CA GLU A 19 -10.201 10.393 -2.012 1.00 44.20 C ATOM 278 C GLU A 19 -11.210 11.562 -1.946 1.00 15.41 C ATOM 279 O GLU A 19 -10.928 12.666 -2.429 1.00 75.42 O ATOM 280 CB GLU A 19 -10.546 9.396 -3.149 1.00 3.31 C ATOM 281 CG GLU A 19 -10.434 9.967 -4.571 1.00 55.15 C ATOM 282 CD GLU A 19 -10.848 8.964 -5.657 1.00 32.23 C ATOM 283 OE1 GLU A 19 -10.049 8.070 -6.008 1.00 72.34 O ATOM 284 OE2 GLU A 19 -11.991 9.054 -6.163 1.00 45.12 O ATOM 0 H GLU A 19 -10.499 8.688 -0.843 1.00 44.11 H new ATOM 0 HA GLU A 19 -9.224 10.836 -2.208 1.00 44.20 H new ATOM 0 HB2 GLU A 19 -9.885 8.533 -3.067 1.00 3.31 H new ATOM 0 HB3 GLU A 19 -11.563 9.034 -2.998 1.00 3.31 H new ATOM 0 HG2 GLU A 19 -11.059 10.857 -4.649 1.00 55.15 H new ATOM 0 HG3 GLU A 19 -9.406 10.283 -4.749 1.00 55.15 H new ATOM 291 N GLU A 20 -12.369 11.307 -1.298 1.00 44.44 N ATOM 292 CA GLU A 20 -13.403 12.338 -1.015 1.00 64.32 C ATOM 293 C GLU A 20 -12.835 13.446 -0.107 1.00 65.51 C ATOM 294 O GLU A 20 -13.094 14.636 -0.316 1.00 21.41 O ATOM 295 CB GLU A 20 -14.637 11.685 -0.331 1.00 33.41 C ATOM 296 CG GLU A 20 -15.399 10.679 -1.209 1.00 42.02 C ATOM 297 CD GLU A 20 -16.489 9.915 -0.441 1.00 44.15 C ATOM 298 OE1 GLU A 20 -17.486 10.545 -0.028 1.00 63.12 O ATOM 299 OE2 GLU A 20 -16.355 8.692 -0.243 1.00 10.44 O ATOM 0 H GLU A 20 -12.618 10.379 -0.954 1.00 44.44 H new ATOM 0 HA GLU A 20 -13.708 12.783 -1.962 1.00 64.32 H new ATOM 0 HB2 GLU A 20 -14.307 11.178 0.576 1.00 33.41 H new ATOM 0 HB3 GLU A 20 -15.325 12.473 -0.024 1.00 33.41 H new ATOM 0 HG2 GLU A 20 -15.855 11.208 -2.046 1.00 42.02 H new ATOM 0 HG3 GLU A 20 -14.692 9.965 -1.631 1.00 42.02 H new ATOM 306 N LEU A 21 -12.033 13.017 0.882 1.00 41.43 N ATOM 307 CA LEU A 21 -11.379 13.906 1.860 1.00 1.44 C ATOM 308 C LEU A 21 -10.093 14.545 1.271 1.00 2.42 C ATOM 309 O LEU A 21 -9.473 15.400 1.914 1.00 52.55 O ATOM 310 CB LEU A 21 -11.048 13.093 3.146 1.00 4.12 C ATOM 311 CG LEU A 21 -12.257 12.406 3.854 1.00 4.15 C ATOM 312 CD1 LEU A 21 -11.800 11.584 5.081 1.00 22.01 C ATOM 313 CD2 LEU A 21 -13.349 13.428 4.230 1.00 21.35 C ATOM 0 H LEU A 21 -11.817 12.031 1.027 1.00 41.43 H new ATOM 0 HA LEU A 21 -12.061 14.720 2.107 1.00 1.44 H new ATOM 0 HB2 LEU A 21 -10.320 12.324 2.888 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.567 13.761 3.860 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.699 11.709 3.142 1.00 4.15 H new ATOM 0 HD11 LEU A 21 -12.667 11.119 5.551 1.00 22.01 H new ATOM 0 HD12 LEU A 21 -11.102 10.810 4.761 1.00 22.01 H new ATOM 0 HD13 LEU A 21 -11.309 12.242 5.797 1.00 22.01 H new ATOM 0 HD21 LEU A 21 -14.175 12.914 4.721 1.00 21.35 H new ATOM 0 HD22 LEU A 21 -12.932 14.174 4.907 1.00 21.35 H new ATOM 0 HD23 LEU A 21 -13.713 13.920 3.328 1.00 21.35 H new ATOM 325 N ASN A 22 -9.698 14.087 0.057 1.00 31.31 N ATOM 326 CA ASN A 22 -8.489 14.547 -0.674 1.00 22.41 C ATOM 327 C ASN A 22 -7.198 14.222 0.111 1.00 5.00 C ATOM 328 O ASN A 22 -6.135 14.797 -0.148 1.00 44.13 O ATOM 329 CB ASN A 22 -8.571 16.073 -1.031 1.00 65.55 C ATOM 330 CG ASN A 22 -9.670 16.446 -2.038 1.00 73.33 C ATOM 331 OD1 ASN A 22 -10.862 15.882 -1.900 1.00 32.24 O flip ATOM 332 ND2 ASN A 22 -9.460 17.288 -2.916 1.00 73.35 N flip ATOM 0 H ASN A 22 -10.220 13.374 -0.452 1.00 31.31 H new ATOM 0 HA ASN A 22 -8.452 13.996 -1.614 1.00 22.41 H new ATOM 0 HB2 ASN A 22 -8.734 16.637 -0.113 1.00 65.55 H new ATOM 0 HB3 ASN A 22 -7.608 16.389 -1.433 1.00 65.55 H new ATOM 0 HD21 ASN A 22 -8.536 17.711 -3.007 1.00 73.35 H new ATOM 0 HD22 ASN A 22 -10.210 17.561 -3.551 1.00 73.35 H new ATOM 339 N GLN A 23 -7.300 13.246 1.023 1.00 12.32 N ATOM 340 CA GLN A 23 -6.196 12.804 1.876 1.00 43.35 C ATOM 341 C GLN A 23 -5.513 11.601 1.232 1.00 43.14 C ATOM 342 O GLN A 23 -6.034 10.476 1.283 1.00 21.32 O ATOM 343 CB GLN A 23 -6.705 12.450 3.297 1.00 11.13 C ATOM 344 CG GLN A 23 -7.253 13.645 4.102 1.00 10.03 C ATOM 345 CD GLN A 23 -7.698 13.244 5.508 1.00 13.51 C ATOM 346 OE1 GLN A 23 -8.861 12.920 5.740 1.00 4.15 O ATOM 347 NE2 GLN A 23 -6.764 13.212 6.442 1.00 32.12 N ATOM 0 H GLN A 23 -8.167 12.735 1.189 1.00 12.32 H new ATOM 0 HA GLN A 23 -5.475 13.615 1.976 1.00 43.35 H new ATOM 0 HB2 GLN A 23 -7.489 11.698 3.210 1.00 11.13 H new ATOM 0 HB3 GLN A 23 -5.888 11.996 3.858 1.00 11.13 H new ATOM 0 HG2 GLN A 23 -6.485 14.415 4.173 1.00 10.03 H new ATOM 0 HG3 GLN A 23 -8.096 14.084 3.568 1.00 10.03 H new ATOM 0 HE21 GLN A 23 -5.808 13.487 6.217 1.00 32.12 H new ATOM 0 HE22 GLN A 23 -6.999 12.912 7.388 1.00 32.12 H new ATOM 356 N GLY A 24 -4.368 11.861 0.593 1.00 61.31 N ATOM 357 CA GLY A 24 -3.560 10.808 0.001 1.00 71.32 C ATOM 358 C GLY A 24 -2.930 9.899 1.054 1.00 12.31 C ATOM 359 O GLY A 24 -2.621 8.757 0.772 1.00 43.24 O ATOM 0 H GLY A 24 -3.984 12.799 0.476 1.00 61.31 H new ATOM 0 HA2 GLY A 24 -4.179 10.210 -0.668 1.00 71.32 H new ATOM 0 HA3 GLY A 24 -2.774 11.255 -0.607 1.00 71.32 H new ATOM 363 N GLU A 25 -2.751 10.436 2.275 1.00 15.54 N ATOM 364 CA GLU A 25 -2.171 9.709 3.417 1.00 72.33 C ATOM 365 C GLU A 25 -2.933 8.395 3.694 1.00 35.13 C ATOM 366 O GLU A 25 -2.324 7.348 3.862 1.00 2.23 O ATOM 367 CB GLU A 25 -2.173 10.638 4.665 1.00 65.21 C ATOM 368 CG GLU A 25 -3.550 11.247 5.008 1.00 52.13 C ATOM 369 CD GLU A 25 -3.516 12.155 6.240 1.00 20.23 C ATOM 370 OE1 GLU A 25 -3.407 11.630 7.365 1.00 2.43 O ATOM 371 OE2 GLU A 25 -3.589 13.390 6.090 1.00 54.44 O ATOM 0 H GLU A 25 -3.008 11.398 2.498 1.00 15.54 H new ATOM 0 HA GLU A 25 -1.144 9.432 3.179 1.00 72.33 H new ATOM 0 HB2 GLU A 25 -1.816 10.071 5.525 1.00 65.21 H new ATOM 0 HB3 GLU A 25 -1.462 11.448 4.500 1.00 65.21 H new ATOM 0 HG2 GLU A 25 -3.911 11.819 4.153 1.00 52.13 H new ATOM 0 HG3 GLU A 25 -4.265 10.442 5.177 1.00 52.13 H new ATOM 378 N LEU A 26 -4.271 8.482 3.660 1.00 23.21 N ATOM 379 CA LEU A 26 -5.172 7.354 3.912 1.00 23.01 C ATOM 380 C LEU A 26 -5.175 6.383 2.714 1.00 61.01 C ATOM 381 O LEU A 26 -5.265 5.170 2.899 1.00 52.04 O ATOM 382 CB LEU A 26 -6.595 7.896 4.147 1.00 21.13 C ATOM 383 CG LEU A 26 -6.816 8.835 5.371 1.00 62.21 C ATOM 384 CD1 LEU A 26 -8.133 9.627 5.231 1.00 5.23 C ATOM 385 CD2 LEU A 26 -6.819 8.028 6.667 1.00 5.24 C ATOM 0 H LEU A 26 -4.762 9.352 3.453 1.00 23.21 H new ATOM 0 HA LEU A 26 -4.829 6.810 4.792 1.00 23.01 H new ATOM 0 HB2 LEU A 26 -6.902 8.435 3.250 1.00 21.13 H new ATOM 0 HB3 LEU A 26 -7.266 7.044 4.252 1.00 21.13 H new ATOM 0 HG LEU A 26 -5.992 9.548 5.402 1.00 62.21 H new ATOM 0 HD11 LEU A 26 -8.262 10.274 6.098 1.00 5.23 H new ATOM 0 HD12 LEU A 26 -8.098 10.235 4.327 1.00 5.23 H new ATOM 0 HD13 LEU A 26 -8.971 8.932 5.169 1.00 5.23 H new ATOM 0 HD21 LEU A 26 -6.974 8.698 7.513 1.00 5.24 H new ATOM 0 HD22 LEU A 26 -7.622 7.292 6.635 1.00 5.24 H new ATOM 0 HD23 LEU A 26 -5.863 7.517 6.780 1.00 5.24 H new ATOM 397 N MET A 27 -5.096 6.947 1.487 1.00 45.21 N ATOM 398 CA MET A 27 -5.049 6.161 0.236 1.00 3.23 C ATOM 399 C MET A 27 -3.753 5.350 0.141 1.00 73.12 C ATOM 400 O MET A 27 -3.762 4.203 -0.306 1.00 70.53 O ATOM 401 CB MET A 27 -5.185 7.077 -1.015 1.00 62.04 C ATOM 402 CG MET A 27 -6.551 7.761 -1.171 1.00 33.13 C ATOM 403 SD MET A 27 -6.833 8.437 -2.819 1.00 40.23 S ATOM 404 CE MET A 27 -5.424 9.520 -2.997 1.00 51.35 C ATOM 0 H MET A 27 -5.063 7.956 1.338 1.00 45.21 H new ATOM 0 HA MET A 27 -5.895 5.474 0.259 1.00 3.23 H new ATOM 0 HB2 MET A 27 -4.413 7.846 -0.970 1.00 62.04 H new ATOM 0 HB3 MET A 27 -4.990 6.481 -1.906 1.00 62.04 H new ATOM 0 HG2 MET A 27 -7.337 7.041 -0.943 1.00 33.13 H new ATOM 0 HG3 MET A 27 -6.632 8.564 -0.439 1.00 33.13 H new ATOM 0 HE1 MET A 27 -5.383 9.899 -4.018 1.00 51.35 H new ATOM 0 HE2 MET A 27 -5.517 10.355 -2.303 1.00 51.35 H new ATOM 0 HE3 MET A 27 -4.510 8.967 -2.779 1.00 51.35 H new ATOM 414 N GLY A 28 -2.654 5.967 0.589 1.00 43.50 N ATOM 415 CA GLY A 28 -1.347 5.334 0.598 1.00 60.25 C ATOM 416 C GLY A 28 -1.298 4.202 1.607 1.00 61.25 C ATOM 417 O GLY A 28 -0.759 3.142 1.320 1.00 42.31 O ATOM 0 H GLY A 28 -2.654 6.919 0.954 1.00 43.50 H new ATOM 0 HA2 GLY A 28 -1.118 4.950 -0.396 1.00 60.25 H new ATOM 0 HA3 GLY A 28 -0.583 6.073 0.838 1.00 60.25 H new ATOM 421 N ARG A 29 -1.899 4.446 2.793 1.00 41.44 N ATOM 422 CA ARG A 29 -2.041 3.426 3.853 1.00 30.43 C ATOM 423 C ARG A 29 -2.905 2.252 3.361 1.00 5.44 C ATOM 424 O ARG A 29 -2.604 1.100 3.657 1.00 15.10 O ATOM 425 CB ARG A 29 -2.660 4.053 5.135 1.00 42.21 C ATOM 426 CG ARG A 29 -1.738 5.044 5.877 1.00 70.44 C ATOM 427 CD ARG A 29 -2.402 5.638 7.132 1.00 13.33 C ATOM 428 NE ARG A 29 -2.778 4.596 8.103 1.00 63.13 N ATOM 429 CZ ARG A 29 -3.522 4.787 9.205 1.00 52.02 C ATOM 430 NH1 ARG A 29 -4.001 5.990 9.526 1.00 50.44 N ATOM 431 NH2 ARG A 29 -3.783 3.753 9.985 1.00 31.10 N ATOM 0 H ARG A 29 -2.297 5.352 3.040 1.00 41.44 H new ATOM 0 HA ARG A 29 -1.049 3.047 4.098 1.00 30.43 H new ATOM 0 HB2 ARG A 29 -3.581 4.569 4.863 1.00 42.21 H new ATOM 0 HB3 ARG A 29 -2.934 3.250 5.820 1.00 42.21 H new ATOM 0 HG2 ARG A 29 -0.818 4.535 6.163 1.00 70.44 H new ATOM 0 HG3 ARG A 29 -1.458 5.852 5.201 1.00 70.44 H new ATOM 0 HD2 ARG A 29 -1.719 6.344 7.604 1.00 13.33 H new ATOM 0 HD3 ARG A 29 -3.290 6.200 6.841 1.00 13.33 H new ATOM 0 HE ARG A 29 -2.445 3.649 7.923 1.00 63.13 H new ATOM 0 HH11 ARG A 29 -3.805 6.793 8.928 1.00 50.44 H new ATOM 0 HH12 ARG A 29 -4.563 6.107 10.369 1.00 50.44 H new ATOM 0 HH21 ARG A 29 -3.421 2.830 9.746 1.00 31.10 H new ATOM 0 HH22 ARG A 29 -4.346 3.878 10.826 1.00 31.10 H new ATOM 445 N ALA A 30 -3.960 2.579 2.585 1.00 53.22 N ATOM 446 CA ALA A 30 -4.888 1.588 2.018 1.00 42.41 C ATOM 447 C ALA A 30 -4.132 0.616 1.096 1.00 1.40 C ATOM 448 O ALA A 30 -4.172 -0.591 1.308 1.00 53.24 O ATOM 449 CB ALA A 30 -6.023 2.300 1.260 1.00 10.12 C ATOM 0 H ALA A 30 -4.189 3.541 2.336 1.00 53.22 H new ATOM 0 HA ALA A 30 -5.330 1.009 2.829 1.00 42.41 H new ATOM 0 HB1 ALA A 30 -6.704 1.558 0.844 1.00 10.12 H new ATOM 0 HB2 ALA A 30 -6.568 2.949 1.946 1.00 10.12 H new ATOM 0 HB3 ALA A 30 -5.602 2.898 0.452 1.00 10.12 H new ATOM 455 N LEU A 31 -3.378 1.189 0.138 1.00 60.33 N ATOM 456 CA LEU A 31 -2.606 0.432 -0.867 1.00 13.54 C ATOM 457 C LEU A 31 -1.459 -0.353 -0.211 1.00 71.02 C ATOM 458 O LEU A 31 -1.182 -1.484 -0.595 1.00 21.24 O ATOM 459 CB LEU A 31 -2.047 1.412 -1.929 1.00 43.52 C ATOM 460 CG LEU A 31 -3.127 2.209 -2.718 1.00 12.45 C ATOM 461 CD1 LEU A 31 -2.499 3.343 -3.546 1.00 43.42 C ATOM 462 CD2 LEU A 31 -3.984 1.269 -3.590 1.00 32.12 C ATOM 0 H LEU A 31 -3.287 2.200 0.039 1.00 60.33 H new ATOM 0 HA LEU A 31 -3.269 -0.288 -1.346 1.00 13.54 H new ATOM 0 HB2 LEU A 31 -1.383 2.121 -1.434 1.00 43.52 H new ATOM 0 HB3 LEU A 31 -1.441 0.849 -2.639 1.00 43.52 H new ATOM 0 HG LEU A 31 -3.792 2.676 -1.992 1.00 12.45 H new ATOM 0 HD11 LEU A 31 -3.282 3.878 -4.083 1.00 43.42 H new ATOM 0 HD12 LEU A 31 -1.978 4.033 -2.882 1.00 43.42 H new ATOM 0 HD13 LEU A 31 -1.791 2.923 -4.260 1.00 43.42 H new ATOM 0 HD21 LEU A 31 -4.730 1.853 -4.130 1.00 32.12 H new ATOM 0 HD22 LEU A 31 -3.344 0.750 -4.303 1.00 32.12 H new ATOM 0 HD23 LEU A 31 -4.485 0.539 -2.954 1.00 32.12 H new ATOM 474 N TYR A 32 -0.820 0.274 0.792 1.00 10.31 N ATOM 475 CA TYR A 32 0.276 -0.325 1.578 1.00 2.23 C ATOM 476 C TYR A 32 -0.208 -1.606 2.283 1.00 61.43 C ATOM 477 O TYR A 32 0.485 -2.628 2.292 1.00 32.42 O ATOM 478 CB TYR A 32 0.792 0.705 2.622 1.00 61.44 C ATOM 479 CG TYR A 32 1.934 0.202 3.508 1.00 34.34 C ATOM 480 CD1 TYR A 32 3.195 -0.051 2.969 1.00 3.51 C ATOM 481 CD2 TYR A 32 1.751 -0.036 4.878 1.00 65.14 C ATOM 482 CE1 TYR A 32 4.226 -0.516 3.756 1.00 14.14 C ATOM 483 CE2 TYR A 32 2.785 -0.502 5.663 1.00 3.32 C ATOM 484 CZ TYR A 32 4.019 -0.741 5.096 1.00 2.42 C ATOM 485 OH TYR A 32 5.052 -1.213 5.872 1.00 42.21 O ATOM 0 H TYR A 32 -1.052 1.223 1.084 1.00 10.31 H new ATOM 0 HA TYR A 32 1.092 -0.591 0.906 1.00 2.23 H new ATOM 0 HB2 TYR A 32 1.126 1.599 2.095 1.00 61.44 H new ATOM 0 HB3 TYR A 32 -0.040 1.003 3.260 1.00 61.44 H new ATOM 0 HD1 TYR A 32 3.366 0.120 1.917 1.00 3.51 H new ATOM 0 HD2 TYR A 32 0.785 0.148 5.325 1.00 65.14 H new ATOM 0 HE1 TYR A 32 5.196 -0.704 3.320 1.00 14.14 H new ATOM 0 HE2 TYR A 32 2.629 -0.679 6.717 1.00 3.32 H new ATOM 0 HH TYR A 32 5.584 -1.853 5.354 1.00 42.21 H new ATOM 495 N ASN A 33 -1.425 -1.522 2.844 1.00 14.11 N ATOM 496 CA ASN A 33 -2.057 -2.626 3.572 1.00 32.53 C ATOM 497 C ASN A 33 -2.456 -3.752 2.613 1.00 11.33 C ATOM 498 O ASN A 33 -2.185 -4.918 2.893 1.00 33.35 O ATOM 499 CB ASN A 33 -3.278 -2.117 4.379 1.00 54.13 C ATOM 500 CG ASN A 33 -2.916 -1.345 5.653 1.00 35.13 C ATOM 501 OD1 ASN A 33 -1.790 -0.615 5.660 1.00 63.52 O flip ATOM 502 ND2 ASN A 33 -3.655 -1.392 6.639 1.00 12.03 N flip ATOM 0 H ASN A 33 -1.999 -0.680 2.803 1.00 14.11 H new ATOM 0 HA ASN A 33 -1.333 -3.033 4.278 1.00 32.53 H new ATOM 0 HB2 ASN A 33 -3.880 -1.474 3.737 1.00 54.13 H new ATOM 0 HB3 ASN A 33 -3.901 -2.970 4.650 1.00 54.13 H new ATOM 0 HD21 ASN A 33 -4.506 -1.953 6.612 1.00 12.03 H new ATOM 0 HD22 ASN A 33 -3.415 -0.870 7.482 1.00 12.03 H new ATOM 509 N ILE A 34 -3.066 -3.371 1.469 1.00 21.10 N ATOM 510 CA ILE A 34 -3.429 -4.308 0.383 1.00 53.34 C ATOM 511 C ILE A 34 -2.163 -5.021 -0.154 1.00 40.11 C ATOM 512 O ILE A 34 -2.214 -6.192 -0.533 1.00 3.24 O ATOM 513 CB ILE A 34 -4.179 -3.560 -0.798 1.00 21.11 C ATOM 514 CG1 ILE A 34 -5.500 -2.898 -0.293 1.00 40.41 C ATOM 515 CG2 ILE A 34 -4.479 -4.506 -1.985 1.00 43.14 C ATOM 516 CD1 ILE A 34 -6.212 -2.006 -1.312 1.00 32.00 C ATOM 0 H ILE A 34 -3.321 -2.403 1.272 1.00 21.10 H new ATOM 0 HA ILE A 34 -4.110 -5.052 0.795 1.00 53.34 H new ATOM 0 HB ILE A 34 -3.507 -2.779 -1.154 1.00 21.11 H new ATOM 0 HG12 ILE A 34 -6.186 -3.685 0.019 1.00 40.41 H new ATOM 0 HG13 ILE A 34 -5.274 -2.303 0.592 1.00 40.41 H new ATOM 0 HG21 ILE A 34 -4.993 -3.952 -2.771 1.00 43.14 H new ATOM 0 HG22 ILE A 34 -3.544 -4.907 -2.376 1.00 43.14 H new ATOM 0 HG23 ILE A 34 -5.112 -5.326 -1.646 1.00 43.14 H new ATOM 0 HD11 ILE A 34 -7.117 -1.594 -0.865 1.00 32.00 H new ATOM 0 HD12 ILE A 34 -5.550 -1.192 -1.608 1.00 32.00 H new ATOM 0 HD13 ILE A 34 -6.476 -2.596 -2.190 1.00 32.00 H new ATOM 528 N GLY A 35 -1.030 -4.291 -0.147 1.00 11.10 N ATOM 529 CA GLY A 35 0.264 -4.834 -0.542 1.00 10.55 C ATOM 530 C GLY A 35 0.735 -5.946 0.384 1.00 41.02 C ATOM 531 O GLY A 35 1.207 -6.982 -0.077 1.00 14.11 O ATOM 0 H GLY A 35 -0.997 -3.311 0.134 1.00 11.10 H new ATOM 0 HA2 GLY A 35 0.199 -5.217 -1.561 1.00 10.55 H new ATOM 0 HA3 GLY A 35 1.004 -4.033 -0.549 1.00 10.55 H new ATOM 535 N LEU A 36 0.589 -5.719 1.703 1.00 4.14 N ATOM 536 CA LEU A 36 0.933 -6.714 2.741 1.00 52.22 C ATOM 537 C LEU A 36 0.014 -7.954 2.631 1.00 13.31 C ATOM 538 O LEU A 36 0.461 -9.086 2.863 1.00 14.33 O ATOM 539 CB LEU A 36 0.834 -6.064 4.155 1.00 31.41 C ATOM 540 CG LEU A 36 1.786 -4.845 4.417 1.00 73.54 C ATOM 541 CD1 LEU A 36 1.444 -4.134 5.744 1.00 21.33 C ATOM 542 CD2 LEU A 36 3.273 -5.270 4.382 1.00 35.20 C ATOM 0 H LEU A 36 0.230 -4.842 2.081 1.00 4.14 H new ATOM 0 HA LEU A 36 1.959 -7.047 2.587 1.00 52.22 H new ATOM 0 HB2 LEU A 36 -0.194 -5.738 4.312 1.00 31.41 H new ATOM 0 HB3 LEU A 36 1.043 -6.830 4.901 1.00 31.41 H new ATOM 0 HG LEU A 36 1.626 -4.132 3.609 1.00 73.54 H new ATOM 0 HD11 LEU A 36 2.124 -3.295 5.893 1.00 21.33 H new ATOM 0 HD12 LEU A 36 0.418 -3.768 5.707 1.00 21.33 H new ATOM 0 HD13 LEU A 36 1.549 -4.837 6.571 1.00 21.33 H new ATOM 0 HD21 LEU A 36 3.904 -4.401 4.567 1.00 35.20 H new ATOM 0 HD22 LEU A 36 3.455 -6.021 5.151 1.00 35.20 H new ATOM 0 HD23 LEU A 36 3.509 -5.688 3.403 1.00 35.20 H new ATOM 554 N GLU A 37 -1.256 -7.716 2.241 1.00 72.01 N ATOM 555 CA GLU A 37 -2.255 -8.781 2.040 1.00 62.21 C ATOM 556 C GLU A 37 -1.919 -9.635 0.802 1.00 42.40 C ATOM 557 O GLU A 37 -2.087 -10.852 0.816 1.00 13.40 O ATOM 558 CB GLU A 37 -3.679 -8.175 1.919 1.00 64.25 C ATOM 559 CG GLU A 37 -4.151 -7.373 3.151 1.00 4.41 C ATOM 560 CD GLU A 37 -3.991 -8.134 4.482 1.00 64.20 C ATOM 561 OE1 GLU A 37 -4.872 -8.941 4.823 1.00 12.13 O ATOM 562 OE2 GLU A 37 -2.983 -7.926 5.201 1.00 74.21 O ATOM 0 H GLU A 37 -1.615 -6.779 2.057 1.00 72.01 H new ATOM 0 HA GLU A 37 -2.230 -9.435 2.912 1.00 62.21 H new ATOM 0 HB2 GLU A 37 -3.707 -7.523 1.046 1.00 64.25 H new ATOM 0 HB3 GLU A 37 -4.388 -8.983 1.736 1.00 64.25 H new ATOM 0 HG2 GLU A 37 -3.588 -6.441 3.205 1.00 4.41 H new ATOM 0 HG3 GLU A 37 -5.199 -7.105 3.019 1.00 4.41 H new ATOM 569 N LYS A 38 -1.431 -8.978 -0.257 1.00 61.22 N ATOM 570 CA LYS A 38 -0.969 -9.655 -1.480 1.00 55.13 C ATOM 571 C LYS A 38 0.295 -10.485 -1.180 1.00 44.41 C ATOM 572 O LYS A 38 0.395 -11.638 -1.596 1.00 41.21 O ATOM 573 CB LYS A 38 -0.691 -8.604 -2.610 1.00 54.43 C ATOM 574 CG LYS A 38 -1.829 -8.400 -3.634 1.00 21.54 C ATOM 575 CD LYS A 38 -3.187 -8.056 -3.001 1.00 11.12 C ATOM 576 CE LYS A 38 -4.250 -7.691 -4.056 1.00 74.23 C ATOM 577 NZ LYS A 38 -4.461 -8.763 -5.063 1.00 54.34 N ATOM 0 H LYS A 38 -1.344 -7.962 -0.293 1.00 61.22 H new ATOM 0 HA LYS A 38 -1.750 -10.331 -1.828 1.00 55.13 H new ATOM 0 HB2 LYS A 38 -0.473 -7.644 -2.142 1.00 54.43 H new ATOM 0 HB3 LYS A 38 0.207 -8.907 -3.149 1.00 54.43 H new ATOM 0 HG2 LYS A 38 -1.547 -7.601 -4.320 1.00 21.54 H new ATOM 0 HG3 LYS A 38 -1.936 -9.308 -4.228 1.00 21.54 H new ATOM 0 HD2 LYS A 38 -3.537 -8.905 -2.415 1.00 11.12 H new ATOM 0 HD3 LYS A 38 -3.062 -7.222 -2.311 1.00 11.12 H new ATOM 0 HE2 LYS A 38 -5.194 -7.481 -3.554 1.00 74.23 H new ATOM 0 HE3 LYS A 38 -3.949 -6.776 -4.566 1.00 74.23 H new ATOM 0 HZ1 LYS A 38 -5.221 -8.482 -5.715 1.00 54.34 H new ATOM 0 HZ2 LYS A 38 -3.583 -8.913 -5.599 1.00 54.34 H new ATOM 0 HZ3 LYS A 38 -4.727 -9.645 -4.580 1.00 54.34 H new ATOM 591 N ASN A 39 1.217 -9.879 -0.408 1.00 50.32 N ATOM 592 CA ASN A 39 2.552 -10.452 -0.113 1.00 72.23 C ATOM 593 C ASN A 39 2.415 -11.810 0.619 1.00 63.20 C ATOM 594 O ASN A 39 3.114 -12.779 0.291 1.00 73.31 O ATOM 595 CB ASN A 39 3.393 -9.434 0.732 1.00 65.40 C ATOM 596 CG ASN A 39 4.916 -9.684 0.721 1.00 53.42 C ATOM 597 OD1 ASN A 39 5.386 -10.799 0.508 1.00 25.25 O ATOM 598 ND2 ASN A 39 5.693 -8.637 0.984 1.00 53.11 N ATOM 0 H ASN A 39 1.059 -8.973 0.033 1.00 50.32 H new ATOM 0 HA ASN A 39 3.075 -10.636 -1.052 1.00 72.23 H new ATOM 0 HB2 ASN A 39 3.202 -8.428 0.358 1.00 65.40 H new ATOM 0 HB3 ASN A 39 3.042 -9.463 1.764 1.00 65.40 H new ATOM 0 HD21 ASN A 39 6.706 -8.748 1.013 1.00 53.11 H new ATOM 0 HD22 ASN A 39 5.275 -7.723 1.157 1.00 53.11 H new ATOM 605 N LYS A 40 1.468 -11.868 1.585 1.00 62.32 N ATOM 606 CA LYS A 40 1.196 -13.087 2.386 1.00 12.15 C ATOM 607 C LYS A 40 0.430 -14.158 1.573 1.00 12.44 C ATOM 608 O LYS A 40 0.490 -15.349 1.899 1.00 73.11 O ATOM 609 CB LYS A 40 0.425 -12.729 3.688 1.00 60.21 C ATOM 610 CG LYS A 40 -0.994 -12.159 3.478 1.00 4.44 C ATOM 611 CD LYS A 40 -1.695 -11.742 4.794 1.00 53.15 C ATOM 612 CE LYS A 40 -0.935 -10.643 5.563 1.00 33.42 C ATOM 613 NZ LYS A 40 -1.710 -10.137 6.730 1.00 73.51 N ATOM 0 H LYS A 40 0.874 -11.076 1.831 1.00 62.32 H new ATOM 0 HA LYS A 40 2.160 -13.516 2.658 1.00 12.15 H new ATOM 0 HB2 LYS A 40 0.351 -13.624 4.305 1.00 60.21 H new ATOM 0 HB3 LYS A 40 1.011 -12.002 4.250 1.00 60.21 H new ATOM 0 HG2 LYS A 40 -0.935 -11.294 2.818 1.00 4.44 H new ATOM 0 HG3 LYS A 40 -1.605 -12.906 2.971 1.00 4.44 H new ATOM 0 HD2 LYS A 40 -2.701 -11.388 4.567 1.00 53.15 H new ATOM 0 HD3 LYS A 40 -1.802 -12.617 5.435 1.00 53.15 H new ATOM 0 HE2 LYS A 40 0.021 -11.037 5.907 1.00 33.42 H new ATOM 0 HE3 LYS A 40 -0.715 -9.816 4.889 1.00 33.42 H new ATOM 0 HZ1 LYS A 40 -1.054 -9.840 7.480 1.00 73.51 H new ATOM 0 HZ2 LYS A 40 -2.290 -9.325 6.436 1.00 73.51 H new ATOM 0 HZ3 LYS A 40 -2.329 -10.892 7.090 1.00 73.51 H new ATOM 627 N MET A 41 -0.307 -13.729 0.525 1.00 32.55 N ATOM 628 CA MET A 41 -1.041 -14.648 -0.382 1.00 62.25 C ATOM 629 C MET A 41 -0.144 -15.147 -1.533 1.00 31.30 C ATOM 630 O MET A 41 -0.635 -15.813 -2.452 1.00 64.21 O ATOM 631 CB MET A 41 -2.317 -13.955 -0.961 1.00 24.02 C ATOM 632 CG MET A 41 -3.443 -13.726 0.057 1.00 11.14 C ATOM 633 SD MET A 41 -4.967 -13.101 -0.688 1.00 41.02 S ATOM 634 CE MET A 41 -4.465 -11.494 -1.304 1.00 61.02 C ATOM 0 H MET A 41 -0.412 -12.744 0.282 1.00 32.55 H new ATOM 0 HA MET A 41 -1.345 -15.512 0.210 1.00 62.25 H new ATOM 0 HB2 MET A 41 -2.030 -12.993 -1.386 1.00 24.02 H new ATOM 0 HB3 MET A 41 -2.704 -14.563 -1.779 1.00 24.02 H new ATOM 0 HG2 MET A 41 -3.656 -14.664 0.570 1.00 11.14 H new ATOM 0 HG3 MET A 41 -3.101 -13.020 0.814 1.00 11.14 H new ATOM 0 HE1 MET A 41 -5.268 -11.068 -1.906 1.00 61.02 H new ATOM 0 HE2 MET A 41 -4.251 -10.833 -0.464 1.00 61.02 H new ATOM 0 HE3 MET A 41 -3.570 -11.603 -1.917 1.00 61.02 H new ATOM 644 N GLY A 42 1.165 -14.817 -1.478 1.00 51.53 N ATOM 645 CA GLY A 42 2.125 -15.216 -2.516 1.00 11.51 C ATOM 646 C GLY A 42 2.012 -14.393 -3.793 1.00 20.41 C ATOM 647 O GLY A 42 2.659 -14.709 -4.800 1.00 40.20 O ATOM 0 H GLY A 42 1.577 -14.273 -0.720 1.00 51.53 H new ATOM 0 HA2 GLY A 42 3.136 -15.122 -2.120 1.00 11.51 H new ATOM 0 HA3 GLY A 42 1.973 -16.268 -2.756 1.00 11.51 H new ATOM 651 N LYS A 43 1.192 -13.327 -3.741 1.00 24.34 N ATOM 652 CA LYS A 43 0.962 -12.395 -4.860 1.00 5.33 C ATOM 653 C LYS A 43 1.928 -11.210 -4.721 1.00 55.44 C ATOM 654 O LYS A 43 1.538 -10.037 -4.714 1.00 64.35 O ATOM 655 CB LYS A 43 -0.513 -11.931 -4.836 1.00 61.41 C ATOM 656 CG LYS A 43 -1.534 -13.082 -4.848 1.00 50.35 C ATOM 657 CD LYS A 43 -2.995 -12.584 -4.835 1.00 42.50 C ATOM 658 CE LYS A 43 -4.005 -13.738 -4.844 1.00 41.51 C ATOM 659 NZ LYS A 43 -5.404 -13.261 -4.998 1.00 2.01 N ATOM 0 H LYS A 43 0.661 -13.085 -2.904 1.00 24.34 H new ATOM 0 HA LYS A 43 1.149 -12.882 -5.817 1.00 5.33 H new ATOM 0 HB2 LYS A 43 -0.677 -11.323 -3.946 1.00 61.41 H new ATOM 0 HB3 LYS A 43 -0.695 -11.289 -5.698 1.00 61.41 H new ATOM 0 HG2 LYS A 43 -1.372 -13.696 -5.734 1.00 50.35 H new ATOM 0 HG3 LYS A 43 -1.365 -13.721 -3.981 1.00 50.35 H new ATOM 0 HD2 LYS A 43 -3.158 -11.968 -3.951 1.00 42.50 H new ATOM 0 HD3 LYS A 43 -3.167 -11.947 -5.703 1.00 42.50 H new ATOM 0 HE2 LYS A 43 -3.765 -14.422 -5.658 1.00 41.51 H new ATOM 0 HE3 LYS A 43 -3.916 -14.303 -3.916 1.00 41.51 H new ATOM 0 HZ1 LYS A 43 -6.050 -14.076 -4.999 1.00 2.01 H new ATOM 0 HZ2 LYS A 43 -5.644 -12.629 -4.208 1.00 2.01 H new ATOM 0 HZ3 LYS A 43 -5.498 -12.744 -5.896 1.00 2.01 H new ATOM 673 N VAL A 44 3.204 -11.566 -4.645 1.00 10.13 N ATOM 674 CA VAL A 44 4.305 -10.662 -4.317 1.00 72.55 C ATOM 675 C VAL A 44 4.543 -9.614 -5.431 1.00 33.33 C ATOM 676 O VAL A 44 4.929 -8.477 -5.141 1.00 23.31 O ATOM 677 CB VAL A 44 5.599 -11.512 -4.050 1.00 73.12 C ATOM 678 CG1 VAL A 44 6.808 -10.630 -3.725 1.00 10.13 C ATOM 679 CG2 VAL A 44 5.356 -12.552 -2.925 1.00 63.44 C ATOM 0 H VAL A 44 3.514 -12.523 -4.815 1.00 10.13 H new ATOM 0 HA VAL A 44 4.045 -10.102 -3.419 1.00 72.55 H new ATOM 0 HB VAL A 44 5.828 -12.048 -4.971 1.00 73.12 H new ATOM 0 HG11 VAL A 44 7.680 -11.259 -3.548 1.00 10.13 H new ATOM 0 HG12 VAL A 44 7.007 -9.962 -4.563 1.00 10.13 H new ATOM 0 HG13 VAL A 44 6.599 -10.040 -2.833 1.00 10.13 H new ATOM 0 HG21 VAL A 44 6.266 -13.128 -2.759 1.00 63.44 H new ATOM 0 HG22 VAL A 44 5.080 -12.036 -2.005 1.00 63.44 H new ATOM 0 HG23 VAL A 44 4.550 -13.224 -3.219 1.00 63.44 H new ATOM 689 N LYS A 45 4.284 -10.007 -6.697 1.00 74.34 N ATOM 690 CA LYS A 45 4.430 -9.107 -7.865 1.00 35.34 C ATOM 691 C LYS A 45 3.462 -7.910 -7.769 1.00 55.31 C ATOM 692 O LYS A 45 3.850 -6.763 -8.022 1.00 43.43 O ATOM 693 CB LYS A 45 4.176 -9.885 -9.182 1.00 23.21 C ATOM 694 CG LYS A 45 5.236 -10.959 -9.500 1.00 43.13 C ATOM 695 CD LYS A 45 4.872 -11.794 -10.748 1.00 24.21 C ATOM 696 CE LYS A 45 5.973 -12.801 -11.130 1.00 23.22 C ATOM 697 NZ LYS A 45 6.282 -13.759 -10.032 1.00 40.25 N ATOM 0 H LYS A 45 3.971 -10.947 -6.938 1.00 74.34 H new ATOM 0 HA LYS A 45 5.451 -8.725 -7.866 1.00 35.34 H new ATOM 0 HB2 LYS A 45 3.198 -10.363 -9.125 1.00 23.21 H new ATOM 0 HB3 LYS A 45 4.136 -9.175 -10.008 1.00 23.21 H new ATOM 0 HG2 LYS A 45 6.201 -10.478 -9.657 1.00 43.13 H new ATOM 0 HG3 LYS A 45 5.346 -11.622 -8.642 1.00 43.13 H new ATOM 0 HD2 LYS A 45 3.942 -12.331 -10.562 1.00 24.21 H new ATOM 0 HD3 LYS A 45 4.690 -11.124 -11.588 1.00 24.21 H new ATOM 0 HE2 LYS A 45 5.661 -13.357 -12.014 1.00 23.22 H new ATOM 0 HE3 LYS A 45 6.879 -12.258 -11.399 1.00 23.22 H new ATOM 0 HZ1 LYS A 45 6.979 -14.455 -10.365 1.00 40.25 H new ATOM 0 HZ2 LYS A 45 6.671 -13.241 -9.218 1.00 40.25 H new ATOM 0 HZ3 LYS A 45 5.412 -14.251 -9.745 1.00 40.25 H new ATOM 711 N GLU A 46 2.203 -8.204 -7.386 1.00 30.10 N ATOM 712 CA GLU A 46 1.166 -7.175 -7.190 1.00 2.41 C ATOM 713 C GLU A 46 1.522 -6.307 -5.976 1.00 33.11 C ATOM 714 O GLU A 46 1.411 -5.083 -6.037 1.00 52.24 O ATOM 715 CB GLU A 46 -0.234 -7.816 -6.981 1.00 64.44 C ATOM 716 CG GLU A 46 -0.681 -8.790 -8.092 1.00 43.22 C ATOM 717 CD GLU A 46 -2.087 -9.375 -7.852 1.00 52.10 C ATOM 718 OE1 GLU A 46 -2.336 -9.883 -6.747 1.00 23.41 O ATOM 719 OE2 GLU A 46 -2.931 -9.363 -8.772 1.00 11.30 O ATOM 0 H GLU A 46 1.880 -9.154 -7.205 1.00 30.10 H new ATOM 0 HA GLU A 46 1.127 -6.558 -8.088 1.00 2.41 H new ATOM 0 HB2 GLU A 46 -0.234 -8.349 -6.030 1.00 64.44 H new ATOM 0 HB3 GLU A 46 -0.973 -7.019 -6.899 1.00 64.44 H new ATOM 0 HG2 GLU A 46 -0.669 -8.270 -9.050 1.00 43.22 H new ATOM 0 HG3 GLU A 46 0.038 -9.606 -8.163 1.00 43.22 H new ATOM 726 N ALA A 47 1.997 -6.984 -4.897 1.00 40.12 N ATOM 727 CA ALA A 47 2.364 -6.351 -3.617 1.00 72.20 C ATOM 728 C ALA A 47 3.368 -5.208 -3.818 1.00 42.35 C ATOM 729 O ALA A 47 3.221 -4.148 -3.211 1.00 23.43 O ATOM 730 CB ALA A 47 2.942 -7.399 -2.658 1.00 62.42 C ATOM 0 H ALA A 47 2.135 -7.995 -4.899 1.00 40.12 H new ATOM 0 HA ALA A 47 1.459 -5.925 -3.184 1.00 72.20 H new ATOM 0 HB1 ALA A 47 3.210 -6.921 -1.716 1.00 62.42 H new ATOM 0 HB2 ALA A 47 2.197 -8.173 -2.474 1.00 62.42 H new ATOM 0 HB3 ALA A 47 3.830 -7.848 -3.102 1.00 62.42 H new ATOM 736 N ILE A 48 4.360 -5.453 -4.714 1.00 24.14 N ATOM 737 CA ILE A 48 5.360 -4.454 -5.140 1.00 44.45 C ATOM 738 C ILE A 48 4.673 -3.165 -5.607 1.00 33.11 C ATOM 739 O ILE A 48 4.939 -2.095 -5.072 1.00 50.43 O ATOM 740 CB ILE A 48 6.266 -5.028 -6.305 1.00 21.42 C ATOM 741 CG1 ILE A 48 7.140 -6.200 -5.777 1.00 3.51 C ATOM 742 CG2 ILE A 48 7.155 -3.939 -6.964 1.00 63.55 C ATOM 743 CD1 ILE A 48 7.942 -6.915 -6.846 1.00 5.45 C ATOM 0 H ILE A 48 4.484 -6.361 -5.162 1.00 24.14 H new ATOM 0 HA ILE A 48 5.992 -4.227 -4.281 1.00 44.45 H new ATOM 0 HB ILE A 48 5.595 -5.397 -7.081 1.00 21.42 H new ATOM 0 HG12 ILE A 48 7.826 -5.814 -5.023 1.00 3.51 H new ATOM 0 HG13 ILE A 48 6.494 -6.924 -5.280 1.00 3.51 H new ATOM 0 HG21 ILE A 48 7.755 -4.389 -7.755 1.00 63.55 H new ATOM 0 HG22 ILE A 48 6.522 -3.159 -7.387 1.00 63.55 H new ATOM 0 HG23 ILE A 48 7.814 -3.503 -6.213 1.00 63.55 H new ATOM 0 HD11 ILE A 48 8.522 -7.717 -6.390 1.00 5.45 H new ATOM 0 HD12 ILE A 48 7.264 -7.335 -7.590 1.00 5.45 H new ATOM 0 HD13 ILE A 48 8.617 -6.208 -7.328 1.00 5.45 H new ATOM 755 N GLU A 49 3.737 -3.316 -6.564 1.00 73.45 N ATOM 756 CA GLU A 49 3.042 -2.184 -7.206 1.00 30.11 C ATOM 757 C GLU A 49 2.174 -1.412 -6.207 1.00 24.34 C ATOM 758 O GLU A 49 2.032 -0.199 -6.334 1.00 40.05 O ATOM 759 CB GLU A 49 2.199 -2.676 -8.401 1.00 13.31 C ATOM 760 CG GLU A 49 3.032 -3.344 -9.506 1.00 42.41 C ATOM 761 CD GLU A 49 2.176 -3.791 -10.687 1.00 22.53 C ATOM 762 OE1 GLU A 49 1.667 -4.930 -10.665 1.00 4.45 O ATOM 763 OE2 GLU A 49 1.983 -2.996 -11.638 1.00 60.52 O ATOM 0 H GLU A 49 3.441 -4.227 -6.914 1.00 73.45 H new ATOM 0 HA GLU A 49 3.801 -1.495 -7.576 1.00 30.11 H new ATOM 0 HB2 GLU A 49 1.453 -3.384 -8.042 1.00 13.31 H new ATOM 0 HB3 GLU A 49 1.658 -1.831 -8.826 1.00 13.31 H new ATOM 0 HG2 GLU A 49 3.793 -2.647 -9.855 1.00 42.41 H new ATOM 0 HG3 GLU A 49 3.555 -4.206 -9.092 1.00 42.41 H new ATOM 770 N TYR A 50 1.629 -2.116 -5.208 1.00 11.40 N ATOM 771 CA TYR A 50 0.854 -1.488 -4.130 1.00 32.44 C ATOM 772 C TYR A 50 1.762 -0.674 -3.190 1.00 64.20 C ATOM 773 O TYR A 50 1.343 0.364 -2.689 1.00 52.05 O ATOM 774 CB TYR A 50 0.067 -2.545 -3.333 1.00 35.20 C ATOM 775 CG TYR A 50 -1.148 -3.110 -4.075 1.00 44.21 C ATOM 776 CD1 TYR A 50 -2.286 -2.326 -4.289 1.00 22.42 C ATOM 777 CD2 TYR A 50 -1.152 -4.408 -4.578 1.00 33.13 C ATOM 778 CE1 TYR A 50 -3.376 -2.830 -4.971 1.00 51.33 C ATOM 779 CE2 TYR A 50 -2.231 -4.910 -5.263 1.00 2.13 C ATOM 780 CZ TYR A 50 -3.340 -4.123 -5.460 1.00 22.45 C ATOM 781 OH TYR A 50 -4.419 -4.630 -6.148 1.00 61.50 O ATOM 0 H TYR A 50 1.711 -3.129 -5.123 1.00 11.40 H new ATOM 0 HA TYR A 50 0.144 -0.802 -4.592 1.00 32.44 H new ATOM 0 HB2 TYR A 50 0.737 -3.366 -3.078 1.00 35.20 H new ATOM 0 HB3 TYR A 50 -0.267 -2.103 -2.395 1.00 35.20 H new ATOM 0 HD1 TYR A 50 -2.313 -1.313 -3.916 1.00 22.42 H new ATOM 0 HD2 TYR A 50 -0.286 -5.035 -4.426 1.00 33.13 H new ATOM 0 HE1 TYR A 50 -4.252 -2.217 -5.122 1.00 51.33 H new ATOM 0 HE2 TYR A 50 -2.208 -5.920 -5.646 1.00 2.13 H new ATOM 0 HH TYR A 50 -4.228 -5.551 -6.423 1.00 61.50 H new ATOM 791 N PHE A 51 3.003 -1.155 -2.969 1.00 75.51 N ATOM 792 CA PHE A 51 4.018 -0.426 -2.177 1.00 52.01 C ATOM 793 C PHE A 51 4.601 0.747 -2.991 1.00 54.42 C ATOM 794 O PHE A 51 5.046 1.730 -2.410 1.00 33.24 O ATOM 795 CB PHE A 51 5.172 -1.357 -1.727 1.00 43.51 C ATOM 796 CG PHE A 51 4.777 -2.550 -0.859 1.00 35.35 C ATOM 797 CD1 PHE A 51 3.797 -2.433 0.124 1.00 23.31 C ATOM 798 CD2 PHE A 51 5.395 -3.795 -1.035 1.00 42.14 C ATOM 799 CE1 PHE A 51 3.450 -3.515 0.903 1.00 43.44 C ATOM 800 CE2 PHE A 51 5.042 -4.880 -0.253 1.00 72.53 C ATOM 801 CZ PHE A 51 4.068 -4.740 0.712 1.00 34.21 C ATOM 0 H PHE A 51 3.329 -2.051 -3.330 1.00 75.51 H new ATOM 0 HA PHE A 51 3.516 -0.043 -1.289 1.00 52.01 H new ATOM 0 HB2 PHE A 51 5.676 -1.733 -2.617 1.00 43.51 H new ATOM 0 HB3 PHE A 51 5.900 -0.760 -1.178 1.00 43.51 H new ATOM 0 HD1 PHE A 51 3.304 -1.484 0.277 1.00 23.31 H new ATOM 0 HD2 PHE A 51 6.157 -3.909 -1.791 1.00 42.14 H new ATOM 0 HE1 PHE A 51 2.693 -3.408 1.666 1.00 43.44 H new ATOM 0 HE2 PHE A 51 5.528 -5.834 -0.398 1.00 72.53 H new ATOM 0 HZ PHE A 51 3.786 -5.587 1.320 1.00 34.21 H new ATOM 811 N LEU A 52 4.606 0.608 -4.339 1.00 4.22 N ATOM 812 CA LEU A 52 5.114 1.651 -5.266 1.00 64.31 C ATOM 813 C LEU A 52 4.161 2.845 -5.247 1.00 73.54 C ATOM 814 O LEU A 52 4.583 4.001 -5.123 1.00 64.25 O ATOM 815 CB LEU A 52 5.231 1.115 -6.729 1.00 41.45 C ATOM 816 CG LEU A 52 6.299 0.013 -6.985 1.00 14.10 C ATOM 817 CD1 LEU A 52 6.254 -0.486 -8.445 1.00 21.44 C ATOM 818 CD2 LEU A 52 7.703 0.500 -6.609 1.00 12.02 C ATOM 0 H LEU A 52 4.260 -0.226 -4.813 1.00 4.22 H new ATOM 0 HA LEU A 52 6.109 1.946 -4.931 1.00 64.31 H new ATOM 0 HB2 LEU A 52 4.259 0.722 -7.027 1.00 41.45 H new ATOM 0 HB3 LEU A 52 5.448 1.958 -7.384 1.00 41.45 H new ATOM 0 HG LEU A 52 6.058 -0.832 -6.340 1.00 14.10 H new ATOM 0 HD11 LEU A 52 7.013 -1.255 -8.590 1.00 21.44 H new ATOM 0 HD12 LEU A 52 5.269 -0.903 -8.657 1.00 21.44 H new ATOM 0 HD13 LEU A 52 6.448 0.347 -9.120 1.00 21.44 H new ATOM 0 HD21 LEU A 52 8.426 -0.293 -6.799 1.00 12.02 H new ATOM 0 HD22 LEU A 52 7.957 1.375 -7.208 1.00 12.02 H new ATOM 0 HD23 LEU A 52 7.725 0.765 -5.552 1.00 12.02 H new ATOM 830 N ARG A 53 2.862 2.513 -5.373 1.00 20.15 N ATOM 831 CA ARG A 53 1.769 3.483 -5.307 1.00 75.12 C ATOM 832 C ARG A 53 1.739 4.143 -3.930 1.00 22.44 C ATOM 833 O ARG A 53 1.818 5.359 -3.841 1.00 32.22 O ATOM 834 CB ARG A 53 0.413 2.798 -5.599 1.00 53.31 C ATOM 835 CG ARG A 53 0.238 2.289 -7.039 1.00 53.14 C ATOM 836 CD ARG A 53 -1.130 1.633 -7.257 1.00 23.31 C ATOM 837 NE ARG A 53 -2.243 2.549 -6.965 1.00 44.10 N ATOM 838 CZ ARG A 53 -3.541 2.228 -7.045 1.00 61.34 C ATOM 839 NH1 ARG A 53 -3.924 1.010 -7.431 1.00 55.21 N ATOM 840 NH2 ARG A 53 -4.450 3.129 -6.703 1.00 62.43 N ATOM 0 H ARG A 53 2.547 1.555 -5.524 1.00 20.15 H new ATOM 0 HA ARG A 53 1.938 4.248 -6.065 1.00 75.12 H new ATOM 0 HB2 ARG A 53 0.293 1.957 -4.916 1.00 53.31 H new ATOM 0 HB3 ARG A 53 -0.388 3.504 -5.379 1.00 53.31 H new ATOM 0 HG2 ARG A 53 0.355 3.121 -7.734 1.00 53.14 H new ATOM 0 HG3 ARG A 53 1.025 1.570 -7.267 1.00 53.14 H new ATOM 0 HD2 ARG A 53 -1.206 1.291 -8.289 1.00 23.31 H new ATOM 0 HD3 ARG A 53 -1.213 0.751 -6.622 1.00 23.31 H new ATOM 0 HE ARG A 53 -2.009 3.500 -6.680 1.00 44.10 H new ATOM 0 HH11 ARG A 53 -3.224 0.307 -7.670 1.00 55.21 H new ATOM 0 HH12 ARG A 53 -4.916 0.781 -7.487 1.00 55.21 H new ATOM 0 HH21 ARG A 53 -4.158 4.053 -6.384 1.00 62.43 H new ATOM 0 HH22 ARG A 53 -5.442 2.899 -6.759 1.00 62.43 H new ATOM 854 N ALA A 54 1.717 3.297 -2.871 1.00 32.25 N ATOM 855 CA ALA A 54 1.637 3.745 -1.472 1.00 41.55 C ATOM 856 C ALA A 54 2.747 4.745 -1.147 1.00 0.41 C ATOM 857 O ALA A 54 2.465 5.832 -0.645 1.00 23.52 O ATOM 858 CB ALA A 54 1.724 2.544 -0.521 1.00 30.12 C ATOM 0 H ALA A 54 1.755 2.283 -2.971 1.00 32.25 H new ATOM 0 HA ALA A 54 0.677 4.242 -1.336 1.00 41.55 H new ATOM 0 HB1 ALA A 54 1.663 2.891 0.510 1.00 30.12 H new ATOM 0 HB2 ALA A 54 0.900 1.860 -0.722 1.00 30.12 H new ATOM 0 HB3 ALA A 54 2.671 2.026 -0.674 1.00 30.12 H new ATOM 864 N LYS A 55 3.989 4.369 -1.521 1.00 72.11 N ATOM 865 CA LYS A 55 5.193 5.181 -1.312 1.00 22.13 C ATOM 866 C LYS A 55 5.056 6.554 -1.985 1.00 30.13 C ATOM 867 O LYS A 55 5.248 7.582 -1.339 1.00 30.31 O ATOM 868 CB LYS A 55 6.436 4.445 -1.885 1.00 75.53 C ATOM 869 CG LYS A 55 7.750 5.238 -1.770 1.00 20.34 C ATOM 870 CD LYS A 55 8.977 4.495 -2.329 1.00 61.31 C ATOM 871 CE LYS A 55 10.258 5.330 -2.167 1.00 13.15 C ATOM 872 NZ LYS A 55 10.138 6.672 -2.810 1.00 14.11 N ATOM 0 H LYS A 55 4.179 3.479 -1.982 1.00 72.11 H new ATOM 0 HA LYS A 55 5.317 5.331 -0.240 1.00 22.13 H new ATOM 0 HB2 LYS A 55 6.552 3.494 -1.365 1.00 75.53 H new ATOM 0 HB3 LYS A 55 6.255 4.214 -2.935 1.00 75.53 H new ATOM 0 HG2 LYS A 55 7.639 6.185 -2.298 1.00 20.34 H new ATOM 0 HG3 LYS A 55 7.928 5.477 -0.722 1.00 20.34 H new ATOM 0 HD2 LYS A 55 9.094 3.542 -1.813 1.00 61.31 H new ATOM 0 HD3 LYS A 55 8.819 4.269 -3.384 1.00 61.31 H new ATOM 0 HE2 LYS A 55 10.477 5.455 -1.107 1.00 13.15 H new ATOM 0 HE3 LYS A 55 11.099 4.792 -2.605 1.00 13.15 H new ATOM 0 HZ1 LYS A 55 11.073 7.126 -2.842 1.00 14.11 H new ATOM 0 HZ2 LYS A 55 9.773 6.562 -3.778 1.00 14.11 H new ATOM 0 HZ3 LYS A 55 9.484 7.264 -2.259 1.00 14.11 H new ATOM 886 N LYS A 56 4.685 6.541 -3.276 1.00 21.52 N ATOM 887 CA LYS A 56 4.602 7.747 -4.113 1.00 35.11 C ATOM 888 C LYS A 56 3.466 8.682 -3.646 1.00 24.34 C ATOM 889 O LYS A 56 3.599 9.910 -3.709 1.00 41.51 O ATOM 890 CB LYS A 56 4.425 7.334 -5.597 1.00 72.42 C ATOM 891 CG LYS A 56 4.441 8.511 -6.601 1.00 35.23 C ATOM 892 CD LYS A 56 4.512 8.043 -8.073 1.00 13.22 C ATOM 893 CE LYS A 56 3.346 7.123 -8.474 1.00 13.22 C ATOM 894 NZ LYS A 56 3.461 6.672 -9.891 1.00 50.24 N ATOM 0 H LYS A 56 4.432 5.686 -3.771 1.00 21.52 H new ATOM 0 HA LYS A 56 5.530 8.309 -4.013 1.00 35.11 H new ATOM 0 HB2 LYS A 56 5.219 6.636 -5.863 1.00 72.42 H new ATOM 0 HB3 LYS A 56 3.482 6.798 -5.701 1.00 72.42 H new ATOM 0 HG2 LYS A 56 3.545 9.115 -6.460 1.00 35.23 H new ATOM 0 HG3 LYS A 56 5.295 9.153 -6.387 1.00 35.23 H new ATOM 0 HD2 LYS A 56 4.518 8.916 -8.725 1.00 13.22 H new ATOM 0 HD3 LYS A 56 5.453 7.518 -8.235 1.00 13.22 H new ATOM 0 HE2 LYS A 56 3.325 6.254 -7.816 1.00 13.22 H new ATOM 0 HE3 LYS A 56 2.402 7.650 -8.335 1.00 13.22 H new ATOM 0 HZ1 LYS A 56 2.658 6.054 -10.125 1.00 50.24 H new ATOM 0 HZ2 LYS A 56 3.456 7.500 -10.520 1.00 50.24 H new ATOM 0 HZ3 LYS A 56 4.350 6.147 -10.017 1.00 50.24 H new ATOM 908 N VAL A 57 2.378 8.093 -3.135 1.00 52.41 N ATOM 909 CA VAL A 57 1.234 8.845 -2.596 1.00 70.53 C ATOM 910 C VAL A 57 1.614 9.454 -1.215 1.00 72.13 C ATOM 911 O VAL A 57 1.178 10.561 -0.879 1.00 3.50 O ATOM 912 CB VAL A 57 -0.064 7.943 -2.517 1.00 73.33 C ATOM 913 CG1 VAL A 57 -1.250 8.711 -1.926 1.00 21.11 C ATOM 914 CG2 VAL A 57 -0.450 7.391 -3.915 1.00 4.23 C ATOM 0 H VAL A 57 2.264 7.081 -3.083 1.00 52.41 H new ATOM 0 HA VAL A 57 0.995 9.664 -3.274 1.00 70.53 H new ATOM 0 HB VAL A 57 0.173 7.108 -1.858 1.00 73.33 H new ATOM 0 HG11 VAL A 57 -2.123 8.059 -1.888 1.00 21.11 H new ATOM 0 HG12 VAL A 57 -1.002 9.045 -0.918 1.00 21.11 H new ATOM 0 HG13 VAL A 57 -1.471 9.577 -2.551 1.00 21.11 H new ATOM 0 HG21 VAL A 57 -1.345 6.775 -3.829 1.00 4.23 H new ATOM 0 HG22 VAL A 57 -0.645 8.222 -4.593 1.00 4.23 H new ATOM 0 HG23 VAL A 57 0.369 6.788 -4.307 1.00 4.23 H new ATOM 924 N PHE A 58 2.473 8.739 -0.446 1.00 65.41 N ATOM 925 CA PHE A 58 3.075 9.276 0.802 1.00 45.22 C ATOM 926 C PHE A 58 4.079 10.402 0.477 1.00 1.20 C ATOM 927 O PHE A 58 4.218 11.342 1.249 1.00 70.04 O ATOM 928 CB PHE A 58 3.796 8.172 1.638 1.00 40.24 C ATOM 929 CG PHE A 58 2.886 7.151 2.321 1.00 33.31 C ATOM 930 CD1 PHE A 58 1.744 7.552 3.013 1.00 32.32 C ATOM 931 CD2 PHE A 58 3.190 5.787 2.292 1.00 75.12 C ATOM 932 CE1 PHE A 58 0.946 6.622 3.649 1.00 11.21 C ATOM 933 CE2 PHE A 58 2.395 4.861 2.931 1.00 54.24 C ATOM 934 CZ PHE A 58 1.274 5.278 3.608 1.00 11.54 C ATOM 0 H PHE A 58 2.765 7.787 -0.668 1.00 65.41 H new ATOM 0 HA PHE A 58 2.253 9.670 1.400 1.00 45.22 H new ATOM 0 HB2 PHE A 58 4.482 7.637 0.982 1.00 40.24 H new ATOM 0 HB3 PHE A 58 4.401 8.659 2.403 1.00 40.24 H new ATOM 0 HD1 PHE A 58 1.481 8.599 3.052 1.00 32.32 H new ATOM 0 HD2 PHE A 58 4.067 5.452 1.757 1.00 75.12 H new ATOM 0 HE1 PHE A 58 0.063 6.944 4.180 1.00 11.21 H new ATOM 0 HE2 PHE A 58 2.651 3.812 2.900 1.00 54.24 H new ATOM 0 HZ PHE A 58 0.647 4.555 4.109 1.00 11.54 H new ATOM 944 N ASP A 59 4.773 10.286 -0.675 1.00 41.02 N ATOM 945 CA ASP A 59 5.718 11.321 -1.160 1.00 1.33 C ATOM 946 C ASP A 59 4.955 12.605 -1.547 1.00 42.14 C ATOM 947 O ASP A 59 5.467 13.721 -1.380 1.00 74.02 O ATOM 948 CB ASP A 59 6.569 10.791 -2.364 1.00 1.52 C ATOM 949 CG ASP A 59 7.774 9.914 -1.941 1.00 5.33 C ATOM 950 OD1 ASP A 59 8.735 10.472 -1.362 1.00 25.43 O ATOM 951 OD2 ASP A 59 7.788 8.686 -2.193 1.00 42.44 O ATOM 0 H ASP A 59 4.697 9.479 -1.294 1.00 41.02 H new ATOM 0 HA ASP A 59 6.407 11.560 -0.350 1.00 1.33 H new ATOM 0 HB2 ASP A 59 5.924 10.212 -3.025 1.00 1.52 H new ATOM 0 HB3 ASP A 59 6.935 11.641 -2.940 1.00 1.52 H new ATOM 956 N ALA A 60 3.714 12.425 -2.045 1.00 4.31 N ATOM 957 CA ALA A 60 2.791 13.534 -2.361 1.00 35.11 C ATOM 958 C ALA A 60 2.293 14.226 -1.071 1.00 60.50 C ATOM 959 O ALA A 60 2.035 15.430 -1.060 1.00 11.52 O ATOM 960 CB ALA A 60 1.613 13.012 -3.203 1.00 50.55 C ATOM 0 H ALA A 60 3.323 11.503 -2.240 1.00 4.31 H new ATOM 0 HA ALA A 60 3.329 14.281 -2.944 1.00 35.11 H new ATOM 0 HB1 ALA A 60 0.937 13.835 -3.432 1.00 50.55 H new ATOM 0 HB2 ALA A 60 1.991 12.584 -4.131 1.00 50.55 H new ATOM 0 HB3 ALA A 60 1.076 12.247 -2.643 1.00 50.55 H new ATOM 966 N GLU A 61 2.170 13.448 0.014 1.00 75.04 N ATOM 967 CA GLU A 61 1.765 13.956 1.345 1.00 33.32 C ATOM 968 C GLU A 61 2.972 14.439 2.162 1.00 74.21 C ATOM 969 O GLU A 61 2.796 15.089 3.199 1.00 72.12 O ATOM 970 CB GLU A 61 1.021 12.836 2.113 1.00 11.31 C ATOM 971 CG GLU A 61 -0.251 12.341 1.413 1.00 61.13 C ATOM 972 CD GLU A 61 -1.371 13.396 1.334 1.00 1.40 C ATOM 973 OE1 GLU A 61 -1.407 14.181 0.363 1.00 34.23 O ATOM 974 OE2 GLU A 61 -2.235 13.425 2.236 1.00 24.40 O ATOM 0 H GLU A 61 2.348 12.444 -0.001 1.00 75.04 H new ATOM 0 HA GLU A 61 1.106 14.812 1.198 1.00 33.32 H new ATOM 0 HB2 GLU A 61 1.698 11.993 2.253 1.00 11.31 H new ATOM 0 HB3 GLU A 61 0.759 13.202 3.106 1.00 11.31 H new ATOM 0 HG2 GLU A 61 0.004 12.019 0.403 1.00 61.13 H new ATOM 0 HG3 GLU A 61 -0.627 11.465 1.941 1.00 61.13 H new ATOM 981 N HIS A 62 4.190 14.091 1.680 1.00 31.41 N ATOM 982 CA HIS A 62 5.471 14.368 2.360 1.00 45.32 C ATOM 983 C HIS A 62 5.588 13.590 3.686 1.00 0.32 C ATOM 984 O HIS A 62 6.355 13.961 4.582 1.00 1.53 O ATOM 985 CB HIS A 62 5.710 15.897 2.536 1.00 20.24 C ATOM 986 CG HIS A 62 5.872 16.619 1.223 1.00 42.02 C ATOM 987 ND1 HIS A 62 7.063 17.170 0.818 1.00 22.44 N ATOM 988 CD2 HIS A 62 4.987 16.897 0.239 1.00 44.32 C ATOM 989 CE1 HIS A 62 6.909 17.736 -0.355 1.00 43.41 C ATOM 990 NE2 HIS A 62 5.657 17.590 -0.730 1.00 5.23 N ATOM 0 H HIS A 62 4.308 13.602 0.793 1.00 31.41 H new ATOM 0 HA HIS A 62 6.272 14.005 1.717 1.00 45.32 H new ATOM 0 HB2 HIS A 62 4.872 16.330 3.082 1.00 20.24 H new ATOM 0 HB3 HIS A 62 6.602 16.053 3.143 1.00 20.24 H new ATOM 0 HD2 HIS A 62 3.943 16.622 0.222 1.00 44.32 H new ATOM 0 HE1 HIS A 62 7.681 18.238 -0.919 1.00 43.41 H new ATOM 0 HE2 HIS A 62 5.253 17.937 -1.600 1.00 5.23 H new ATOM 999 N ASP A 63 4.848 12.461 3.753 1.00 11.54 N ATOM 1000 CA ASP A 63 4.939 11.475 4.834 1.00 42.25 C ATOM 1001 C ASP A 63 6.157 10.586 4.534 1.00 11.23 C ATOM 1002 O ASP A 63 6.046 9.537 3.888 1.00 62.14 O ATOM 1003 CB ASP A 63 3.623 10.641 4.922 1.00 11.31 C ATOM 1004 CG ASP A 63 3.568 9.695 6.143 1.00 43.12 C ATOM 1005 OD1 ASP A 63 4.043 8.547 6.052 1.00 34.12 O ATOM 1006 OD2 ASP A 63 3.034 10.099 7.199 1.00 44.10 O ATOM 0 H ASP A 63 4.161 12.212 3.041 1.00 11.54 H new ATOM 0 HA ASP A 63 5.064 11.961 5.802 1.00 42.25 H new ATOM 0 HB2 ASP A 63 2.773 11.323 4.963 1.00 11.31 H new ATOM 0 HB3 ASP A 63 3.515 10.051 4.012 1.00 11.31 H new ATOM 1011 N THR A 64 7.336 11.084 4.942 1.00 2.32 N ATOM 1012 CA THR A 64 8.628 10.489 4.580 1.00 30.53 C ATOM 1013 C THR A 64 8.789 9.070 5.143 1.00 61.14 C ATOM 1014 O THR A 64 9.280 8.186 4.445 1.00 15.43 O ATOM 1015 CB THR A 64 9.840 11.400 4.999 1.00 64.23 C ATOM 1016 OG1 THR A 64 11.084 10.780 4.624 1.00 23.44 O ATOM 1017 CG2 THR A 64 9.862 11.718 6.505 1.00 3.52 C ATOM 0 H THR A 64 7.417 11.912 5.533 1.00 2.32 H new ATOM 0 HA THR A 64 8.634 10.415 3.493 1.00 30.53 H new ATOM 0 HB THR A 64 9.713 12.344 4.469 1.00 64.23 H new ATOM 0 HG1 THR A 64 11.830 11.357 4.889 1.00 23.44 H new ATOM 0 HG21 THR A 64 10.721 12.349 6.731 1.00 3.52 H new ATOM 0 HG22 THR A 64 8.946 12.240 6.780 1.00 3.52 H new ATOM 0 HG23 THR A 64 9.935 10.790 7.072 1.00 3.52 H new ATOM 1025 N ASP A 65 8.325 8.852 6.390 1.00 11.20 N ATOM 1026 CA ASP A 65 8.532 7.581 7.092 1.00 1.22 C ATOM 1027 C ASP A 65 7.731 6.446 6.438 1.00 40.30 C ATOM 1028 O ASP A 65 8.258 5.347 6.270 1.00 52.02 O ATOM 1029 CB ASP A 65 8.168 7.708 8.587 1.00 13.11 C ATOM 1030 CG ASP A 65 8.556 6.446 9.379 1.00 24.30 C ATOM 1031 OD1 ASP A 65 9.758 6.227 9.610 1.00 53.53 O ATOM 1032 OD2 ASP A 65 7.674 5.662 9.769 1.00 43.45 O ATOM 0 H ASP A 65 7.804 9.545 6.928 1.00 11.20 H new ATOM 0 HA ASP A 65 9.591 7.334 7.017 1.00 1.22 H new ATOM 0 HB2 ASP A 65 8.675 8.574 9.012 1.00 13.11 H new ATOM 0 HB3 ASP A 65 7.097 7.885 8.687 1.00 13.11 H new ATOM 1037 N GLY A 66 6.471 6.732 6.055 1.00 21.13 N ATOM 1038 CA GLY A 66 5.608 5.740 5.406 1.00 32.22 C ATOM 1039 C GLY A 66 6.100 5.366 4.018 1.00 44.54 C ATOM 1040 O GLY A 66 6.020 4.198 3.627 1.00 11.22 O ATOM 0 H GLY A 66 6.033 7.644 6.186 1.00 21.13 H new ATOM 0 HA2 GLY A 66 5.559 4.844 6.025 1.00 32.22 H new ATOM 0 HA3 GLY A 66 4.594 6.135 5.335 1.00 32.22 H new ATOM 1044 N ALA A 67 6.610 6.369 3.274 1.00 4.21 N ATOM 1045 CA ALA A 67 7.227 6.163 1.952 1.00 11.43 C ATOM 1046 C ALA A 67 8.455 5.228 2.054 1.00 54.11 C ATOM 1047 O ALA A 67 8.614 4.285 1.270 1.00 22.23 O ATOM 1048 CB ALA A 67 7.621 7.518 1.345 1.00 2.41 C ATOM 0 H ALA A 67 6.605 7.344 3.575 1.00 4.21 H new ATOM 0 HA ALA A 67 6.500 5.682 1.298 1.00 11.43 H new ATOM 0 HB1 ALA A 67 8.077 7.360 0.368 1.00 2.41 H new ATOM 0 HB2 ALA A 67 6.732 8.140 1.235 1.00 2.41 H new ATOM 0 HB3 ALA A 67 8.334 8.017 2.001 1.00 2.41 H new ATOM 1054 N ARG A 68 9.294 5.495 3.063 1.00 20.03 N ATOM 1055 CA ARG A 68 10.512 4.717 3.348 1.00 3.21 C ATOM 1056 C ARG A 68 10.172 3.320 3.914 1.00 4.13 C ATOM 1057 O ARG A 68 10.940 2.373 3.737 1.00 40.13 O ATOM 1058 CB ARG A 68 11.425 5.518 4.309 1.00 3.22 C ATOM 1059 CG ARG A 68 11.984 6.822 3.694 1.00 54.34 C ATOM 1060 CD ARG A 68 12.902 7.586 4.656 1.00 21.45 C ATOM 1061 NE ARG A 68 14.109 6.811 5.003 1.00 3.41 N ATOM 1062 CZ ARG A 68 15.380 7.191 4.774 1.00 74.33 C ATOM 1063 NH1 ARG A 68 15.658 8.352 4.180 1.00 54.44 N ATOM 1064 NH2 ARG A 68 16.368 6.376 5.106 1.00 70.23 N ATOM 0 H ARG A 68 9.146 6.266 3.714 1.00 20.03 H new ATOM 0 HA ARG A 68 11.050 4.551 2.415 1.00 3.21 H new ATOM 0 HB2 ARG A 68 10.862 5.764 5.210 1.00 3.22 H new ATOM 0 HB3 ARG A 68 12.258 4.885 4.616 1.00 3.22 H new ATOM 0 HG2 ARG A 68 12.536 6.582 2.785 1.00 54.34 H new ATOM 0 HG3 ARG A 68 11.154 7.466 3.402 1.00 54.34 H new ATOM 0 HD2 ARG A 68 13.197 8.532 4.201 1.00 21.45 H new ATOM 0 HD3 ARG A 68 12.353 7.828 5.566 1.00 21.45 H new ATOM 0 HE ARG A 68 13.968 5.908 5.456 1.00 3.41 H new ATOM 0 HH11 ARG A 68 14.901 8.971 3.890 1.00 54.44 H new ATOM 0 HH12 ARG A 68 16.628 8.621 4.016 1.00 54.44 H new ATOM 0 HH21 ARG A 68 16.162 5.472 5.530 1.00 70.23 H new ATOM 0 HH22 ARG A 68 17.335 6.652 4.938 1.00 70.23 H new ATOM 1078 N ARG A 69 9.027 3.218 4.609 1.00 10.23 N ATOM 1079 CA ARG A 69 8.541 1.951 5.198 1.00 61.41 C ATOM 1080 C ARG A 69 7.971 1.041 4.096 1.00 21.05 C ATOM 1081 O ARG A 69 8.081 -0.189 4.170 1.00 51.52 O ATOM 1082 CB ARG A 69 7.461 2.238 6.273 1.00 1.43 C ATOM 1083 CG ARG A 69 7.097 1.022 7.154 1.00 73.03 C ATOM 1084 CD ARG A 69 5.905 1.296 8.082 1.00 14.32 C ATOM 1085 NE ARG A 69 6.113 2.463 8.958 1.00 41.11 N ATOM 1086 CZ ARG A 69 5.226 2.902 9.866 1.00 22.21 C ATOM 1087 NH1 ARG A 69 4.057 2.286 10.035 1.00 12.44 N ATOM 1088 NH2 ARG A 69 5.512 3.963 10.599 1.00 41.40 N ATOM 0 H ARG A 69 8.409 4.011 4.781 1.00 10.23 H new ATOM 0 HA ARG A 69 9.378 1.441 5.675 1.00 61.41 H new ATOM 0 HB2 ARG A 69 7.812 3.045 6.916 1.00 1.43 H new ATOM 0 HB3 ARG A 69 6.558 2.595 5.777 1.00 1.43 H new ATOM 0 HG2 ARG A 69 6.865 0.171 6.513 1.00 73.03 H new ATOM 0 HG3 ARG A 69 7.962 0.742 7.755 1.00 73.03 H new ATOM 0 HD2 ARG A 69 5.011 1.456 7.479 1.00 14.32 H new ATOM 0 HD3 ARG A 69 5.721 0.415 8.697 1.00 14.32 H new ATOM 0 HE ARG A 69 6.992 2.973 8.868 1.00 41.11 H new ATOM 0 HH11 ARG A 69 3.825 1.469 9.471 1.00 12.44 H new ATOM 0 HH12 ARG A 69 3.394 2.632 10.729 1.00 12.44 H new ATOM 0 HH21 ARG A 69 6.403 4.444 10.474 1.00 41.40 H new ATOM 0 HH22 ARG A 69 4.842 4.301 11.290 1.00 41.40 H new ATOM 1102 N ALA A 70 7.367 1.675 3.070 1.00 61.22 N ATOM 1103 CA ALA A 70 6.877 0.983 1.867 1.00 10.31 C ATOM 1104 C ALA A 70 8.056 0.416 1.069 1.00 11.24 C ATOM 1105 O ALA A 70 7.942 -0.641 0.455 1.00 74.31 O ATOM 1106 CB ALA A 70 6.029 1.932 1.012 1.00 54.01 C ATOM 0 H ALA A 70 7.207 2.682 3.055 1.00 61.22 H new ATOM 0 HA ALA A 70 6.241 0.151 2.169 1.00 10.31 H new ATOM 0 HB1 ALA A 70 5.674 1.405 0.126 1.00 54.01 H new ATOM 0 HB2 ALA A 70 5.175 2.280 1.593 1.00 54.01 H new ATOM 0 HB3 ALA A 70 6.634 2.786 0.708 1.00 54.01 H new ATOM 1112 N ALA A 71 9.190 1.139 1.122 1.00 52.11 N ATOM 1113 CA ALA A 71 10.451 0.728 0.491 1.00 30.54 C ATOM 1114 C ALA A 71 11.110 -0.464 1.230 1.00 24.21 C ATOM 1115 O ALA A 71 11.810 -1.270 0.609 1.00 2.00 O ATOM 1116 CB ALA A 71 11.395 1.929 0.424 1.00 34.01 C ATOM 0 H ALA A 71 9.254 2.033 1.609 1.00 52.11 H new ATOM 0 HA ALA A 71 10.235 0.381 -0.520 1.00 30.54 H new ATOM 0 HB1 ALA A 71 12.333 1.629 -0.044 1.00 34.01 H new ATOM 0 HB2 ALA A 71 10.934 2.722 -0.164 1.00 34.01 H new ATOM 0 HB3 ALA A 71 11.593 2.293 1.432 1.00 34.01 H new ATOM 1122 N LYS A 72 10.885 -0.556 2.559 1.00 2.52 N ATOM 1123 CA LYS A 72 11.336 -1.700 3.384 1.00 43.22 C ATOM 1124 C LYS A 72 10.515 -2.955 3.053 1.00 5.42 C ATOM 1125 O LYS A 72 11.062 -4.048 2.907 1.00 75.42 O ATOM 1126 CB LYS A 72 11.197 -1.367 4.892 1.00 54.45 C ATOM 1127 CG LYS A 72 12.103 -0.221 5.376 1.00 11.03 C ATOM 1128 CD LYS A 72 11.892 0.118 6.868 1.00 55.42 C ATOM 1129 CE LYS A 72 12.769 1.294 7.331 1.00 72.55 C ATOM 1130 NZ LYS A 72 12.532 2.518 6.515 1.00 2.35 N ATOM 0 H LYS A 72 10.387 0.159 3.090 1.00 2.52 H new ATOM 0 HA LYS A 72 12.385 -1.892 3.158 1.00 43.22 H new ATOM 0 HB2 LYS A 72 10.159 -1.106 5.100 1.00 54.45 H new ATOM 0 HB3 LYS A 72 11.423 -2.262 5.472 1.00 54.45 H new ATOM 0 HG2 LYS A 72 13.146 -0.495 5.214 1.00 11.03 H new ATOM 0 HG3 LYS A 72 11.910 0.668 4.775 1.00 11.03 H new ATOM 0 HD2 LYS A 72 10.843 0.361 7.038 1.00 55.42 H new ATOM 0 HD3 LYS A 72 12.117 -0.760 7.473 1.00 55.42 H new ATOM 0 HE2 LYS A 72 12.562 1.511 8.379 1.00 72.55 H new ATOM 0 HE3 LYS A 72 13.820 1.011 7.265 1.00 72.55 H new ATOM 0 HZ1 LYS A 72 12.500 3.350 7.138 1.00 2.35 H new ATOM 0 HZ2 LYS A 72 13.303 2.631 5.826 1.00 2.35 H new ATOM 0 HZ3 LYS A 72 11.627 2.429 6.010 1.00 2.35 H new ATOM 1144 N SER A 73 9.191 -2.758 2.941 1.00 64.35 N ATOM 1145 CA SER A 73 8.237 -3.808 2.552 1.00 64.33 C ATOM 1146 C SER A 73 8.495 -4.277 1.101 1.00 44.45 C ATOM 1147 O SER A 73 8.229 -5.432 0.756 1.00 40.23 O ATOM 1148 CB SER A 73 6.802 -3.274 2.729 1.00 73.21 C ATOM 1149 OG SER A 73 6.570 -2.880 4.073 1.00 65.15 O ATOM 0 H SER A 73 8.749 -1.856 3.120 1.00 64.35 H new ATOM 0 HA SER A 73 8.370 -4.678 3.195 1.00 64.33 H new ATOM 0 HB2 SER A 73 6.641 -2.425 2.064 1.00 73.21 H new ATOM 0 HB3 SER A 73 6.085 -4.044 2.443 1.00 73.21 H new ATOM 0 HG SER A 73 7.122 -2.099 4.285 1.00 65.15 H new ATOM 1155 N LEU A 74 9.010 -3.348 0.271 1.00 63.24 N ATOM 1156 CA LEU A 74 9.485 -3.644 -1.088 1.00 2.13 C ATOM 1157 C LEU A 74 10.694 -4.586 -1.048 1.00 43.40 C ATOM 1158 O LEU A 74 10.707 -5.587 -1.761 1.00 3.10 O ATOM 1159 CB LEU A 74 9.821 -2.325 -1.854 1.00 54.25 C ATOM 1160 CG LEU A 74 8.622 -1.682 -2.603 1.00 63.12 C ATOM 1161 CD1 LEU A 74 8.928 -0.276 -3.140 1.00 54.52 C ATOM 1162 CD2 LEU A 74 8.160 -2.616 -3.730 1.00 3.11 C ATOM 0 H LEU A 74 9.107 -2.366 0.530 1.00 63.24 H new ATOM 0 HA LEU A 74 8.686 -4.151 -1.629 1.00 2.13 H new ATOM 0 HB2 LEU A 74 10.218 -1.600 -1.143 1.00 54.25 H new ATOM 0 HB3 LEU A 74 10.612 -2.532 -2.574 1.00 54.25 H new ATOM 0 HG LEU A 74 7.817 -1.553 -1.880 1.00 63.12 H new ATOM 0 HD11 LEU A 74 8.050 0.117 -3.652 1.00 54.52 H new ATOM 0 HD12 LEU A 74 9.189 0.381 -2.311 1.00 54.52 H new ATOM 0 HD13 LEU A 74 9.763 -0.327 -3.839 1.00 54.52 H new ATOM 0 HD21 LEU A 74 7.319 -2.164 -4.255 1.00 3.11 H new ATOM 0 HD22 LEU A 74 8.981 -2.776 -4.429 1.00 3.11 H new ATOM 0 HD23 LEU A 74 7.852 -3.572 -3.307 1.00 3.11 H new ATOM 1174 N SER A 75 11.691 -4.259 -0.197 1.00 73.52 N ATOM 1175 CA SER A 75 12.902 -5.092 -0.016 1.00 35.12 C ATOM 1176 C SER A 75 12.526 -6.529 0.405 1.00 61.04 C ATOM 1177 O SER A 75 13.057 -7.507 -0.129 1.00 55.32 O ATOM 1178 CB SER A 75 13.828 -4.440 1.033 1.00 14.14 C ATOM 1179 OG SER A 75 14.125 -3.100 0.681 1.00 65.03 O ATOM 0 H SER A 75 11.681 -3.418 0.380 1.00 73.52 H new ATOM 0 HA SER A 75 13.431 -5.154 -0.967 1.00 35.12 H new ATOM 0 HB2 SER A 75 13.350 -4.466 2.012 1.00 14.14 H new ATOM 0 HB3 SER A 75 14.752 -5.012 1.114 1.00 14.14 H new ATOM 0 HG SER A 75 13.337 -2.539 0.835 1.00 65.03 H new ATOM 1185 N GLU A 76 11.573 -6.608 1.348 1.00 44.52 N ATOM 1186 CA GLU A 76 10.973 -7.842 1.840 1.00 73.22 C ATOM 1187 C GLU A 76 10.323 -8.657 0.691 1.00 22.03 C ATOM 1188 O GLU A 76 10.440 -9.884 0.642 1.00 4.44 O ATOM 1189 CB GLU A 76 9.927 -7.425 2.915 1.00 2.40 C ATOM 1190 CG GLU A 76 9.674 -8.434 4.040 1.00 32.42 C ATOM 1191 CD GLU A 76 8.946 -9.725 3.614 1.00 3.11 C ATOM 1192 OE1 GLU A 76 7.750 -9.649 3.245 1.00 42.13 O ATOM 1193 OE2 GLU A 76 9.560 -10.815 3.653 1.00 5.24 O ATOM 0 H GLU A 76 11.190 -5.778 1.801 1.00 44.52 H new ATOM 0 HA GLU A 76 11.729 -8.498 2.272 1.00 73.22 H new ATOM 0 HB2 GLU A 76 10.252 -6.486 3.363 1.00 2.40 H new ATOM 0 HB3 GLU A 76 8.980 -7.227 2.413 1.00 2.40 H new ATOM 0 HG2 GLU A 76 10.631 -8.706 4.484 1.00 32.42 H new ATOM 0 HG3 GLU A 76 9.088 -7.946 4.819 1.00 32.42 H new ATOM 1200 N ALA A 77 9.661 -7.944 -0.235 1.00 42.43 N ATOM 1201 CA ALA A 77 8.952 -8.548 -1.369 1.00 13.32 C ATOM 1202 C ALA A 77 9.935 -9.081 -2.435 1.00 41.32 C ATOM 1203 O ALA A 77 9.776 -10.209 -2.920 1.00 34.44 O ATOM 1204 CB ALA A 77 7.985 -7.521 -1.971 1.00 63.30 C ATOM 0 H ALA A 77 9.604 -6.926 -0.215 1.00 42.43 H new ATOM 0 HA ALA A 77 8.383 -9.405 -1.008 1.00 13.32 H new ATOM 0 HB1 ALA A 77 7.458 -7.968 -2.814 1.00 63.30 H new ATOM 0 HB2 ALA A 77 7.264 -7.213 -1.214 1.00 63.30 H new ATOM 0 HB3 ALA A 77 8.545 -6.651 -2.314 1.00 63.30 H new ATOM 1210 N TYR A 78 10.982 -8.282 -2.747 1.00 13.24 N ATOM 1211 CA TYR A 78 11.947 -8.581 -3.837 1.00 33.01 C ATOM 1212 C TYR A 78 12.679 -9.931 -3.640 1.00 41.30 C ATOM 1213 O TYR A 78 13.090 -10.551 -4.625 1.00 2.13 O ATOM 1214 CB TYR A 78 12.977 -7.424 -3.996 1.00 63.11 C ATOM 1215 CG TYR A 78 12.400 -6.114 -4.561 1.00 43.34 C ATOM 1216 CD1 TYR A 78 11.553 -6.117 -5.675 1.00 55.41 C ATOM 1217 CD2 TYR A 78 12.689 -4.879 -3.970 1.00 1.23 C ATOM 1218 CE1 TYR A 78 11.023 -4.944 -6.172 1.00 43.33 C ATOM 1219 CE2 TYR A 78 12.151 -3.707 -4.461 1.00 62.34 C ATOM 1220 CZ TYR A 78 11.319 -3.745 -5.560 1.00 62.01 C ATOM 1221 OH TYR A 78 10.772 -2.574 -6.039 1.00 33.24 O ATOM 0 H TYR A 78 11.183 -7.413 -2.253 1.00 13.24 H new ATOM 0 HA TYR A 78 11.362 -8.668 -4.752 1.00 33.01 H new ATOM 0 HB2 TYR A 78 13.422 -7.218 -3.023 1.00 63.11 H new ATOM 0 HB3 TYR A 78 13.782 -7.761 -4.650 1.00 63.11 H new ATOM 0 HD1 TYR A 78 11.310 -7.054 -6.154 1.00 55.41 H new ATOM 0 HD2 TYR A 78 13.346 -4.842 -3.113 1.00 1.23 H new ATOM 0 HE1 TYR A 78 10.378 -4.965 -7.038 1.00 43.33 H new ATOM 0 HE2 TYR A 78 12.381 -2.764 -3.987 1.00 62.34 H new ATOM 0 HH TYR A 78 11.082 -1.821 -5.493 1.00 33.24 H new ATOM 1231 N GLN A 79 12.802 -10.374 -2.371 1.00 52.20 N ATOM 1232 CA GLN A 79 13.434 -11.667 -2.011 1.00 1.21 C ATOM 1233 C GLN A 79 12.666 -12.840 -2.661 1.00 33.12 C ATOM 1234 O GLN A 79 13.251 -13.767 -3.224 1.00 35.15 O ATOM 1235 CB GLN A 79 13.440 -11.858 -0.463 1.00 3.24 C ATOM 1236 CG GLN A 79 13.915 -10.639 0.339 1.00 3.23 C ATOM 1237 CD GLN A 79 13.953 -10.891 1.849 1.00 62.51 C ATOM 1238 OE1 GLN A 79 12.820 -10.712 2.520 1.00 4.14 O flip ATOM 1239 NE2 GLN A 79 14.983 -11.289 2.405 1.00 34.51 N flip ATOM 0 H GLN A 79 12.467 -9.847 -1.565 1.00 52.20 H new ATOM 0 HA GLN A 79 14.460 -11.656 -2.379 1.00 1.21 H new ATOM 0 HB2 GLN A 79 12.431 -12.116 -0.140 1.00 3.24 H new ATOM 0 HB3 GLN A 79 14.080 -12.706 -0.219 1.00 3.24 H new ATOM 0 HG2 GLN A 79 14.911 -10.353 -0.001 1.00 3.23 H new ATOM 0 HG3 GLN A 79 13.254 -9.797 0.134 1.00 3.23 H new ATOM 0 HE21 GLN A 79 15.838 -11.417 1.864 1.00 34.51 H new ATOM 0 HE22 GLN A 79 14.978 -11.489 3.405 1.00 34.51 H new ATOM 1248 N LYS A 80 11.332 -12.729 -2.595 1.00 51.21 N ATOM 1249 CA LYS A 80 10.384 -13.758 -3.046 1.00 2.51 C ATOM 1250 C LYS A 80 10.210 -13.729 -4.578 1.00 65.22 C ATOM 1251 O LYS A 80 9.842 -14.739 -5.184 1.00 4.14 O ATOM 1252 CB LYS A 80 9.037 -13.515 -2.318 1.00 12.44 C ATOM 1253 CG LYS A 80 9.185 -13.462 -0.777 1.00 60.33 C ATOM 1254 CD LYS A 80 7.944 -12.881 -0.062 1.00 42.11 C ATOM 1255 CE LYS A 80 8.130 -12.843 1.462 1.00 1.22 C ATOM 1256 NZ LYS A 80 7.005 -12.170 2.168 1.00 53.55 N ATOM 0 H LYS A 80 10.871 -11.901 -2.217 1.00 51.21 H new ATOM 0 HA LYS A 80 10.765 -14.749 -2.800 1.00 2.51 H new ATOM 0 HB2 LYS A 80 8.604 -12.578 -2.669 1.00 12.44 H new ATOM 0 HB3 LYS A 80 8.338 -14.308 -2.584 1.00 12.44 H new ATOM 0 HG2 LYS A 80 9.373 -14.468 -0.402 1.00 60.33 H new ATOM 0 HG3 LYS A 80 10.057 -12.859 -0.523 1.00 60.33 H new ATOM 0 HD2 LYS A 80 7.751 -11.873 -0.430 1.00 42.11 H new ATOM 0 HD3 LYS A 80 7.069 -13.483 -0.307 1.00 42.11 H new ATOM 0 HE2 LYS A 80 8.229 -13.862 1.836 1.00 1.22 H new ATOM 0 HE3 LYS A 80 9.060 -12.326 1.696 1.00 1.22 H new ATOM 0 HZ1 LYS A 80 7.351 -11.302 2.625 1.00 53.55 H new ATOM 0 HZ2 LYS A 80 6.261 -11.927 1.483 1.00 53.55 H new ATOM 0 HZ3 LYS A 80 6.616 -12.810 2.890 1.00 53.55 H new ATOM 1270 N VAL A 81 10.492 -12.561 -5.190 1.00 30.42 N ATOM 1271 CA VAL A 81 10.473 -12.382 -6.663 1.00 32.25 C ATOM 1272 C VAL A 81 11.682 -13.100 -7.304 1.00 33.42 C ATOM 1273 O VAL A 81 11.636 -13.518 -8.470 1.00 54.51 O ATOM 1274 CB VAL A 81 10.469 -10.855 -7.047 1.00 34.11 C ATOM 1275 CG1 VAL A 81 10.346 -10.618 -8.574 1.00 4.31 C ATOM 1276 CG2 VAL A 81 9.360 -10.109 -6.290 1.00 12.22 C ATOM 0 H VAL A 81 10.740 -11.713 -4.680 1.00 30.42 H new ATOM 0 HA VAL A 81 9.556 -12.827 -7.049 1.00 32.25 H new ATOM 0 HB VAL A 81 11.437 -10.454 -6.746 1.00 34.11 H new ATOM 0 HG11 VAL A 81 10.349 -9.547 -8.777 1.00 4.31 H new ATOM 0 HG12 VAL A 81 11.188 -11.086 -9.084 1.00 4.31 H new ATOM 0 HG13 VAL A 81 9.415 -11.054 -8.936 1.00 4.31 H new ATOM 0 HG21 VAL A 81 9.374 -9.055 -6.569 1.00 12.22 H new ATOM 0 HG22 VAL A 81 8.392 -10.539 -6.546 1.00 12.22 H new ATOM 0 HG23 VAL A 81 9.526 -10.202 -5.217 1.00 12.22 H new