USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 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 39 LYS NZ :NH3+ 147:sc= 1.32 (180deg=-0.081) USER MOD Set 1.2: A 40 SER OG : rot -140:sc= 1.05 USER MOD Set 2.1: A 3 GLN : amide:sc= 0.194 X(o=0.38,f=0.018) USER MOD Set 2.2: A 48 THR OG1 : rot 180:sc= 0.187 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= 1.65 (180deg=1.52) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 2.49 (180deg=2.49) USER MOD Single : A 10 ASN :FLIP amide:sc= -4.67! C(o=-11!,f=-4.7!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.617 K(o=0.62,f=-5!) USER MOD Single : A 29 HIS : no HE2:sc= -0.854 K(o=-0.85,f=-2.7) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.471 F(o=-2!,f=-0.47) USER MOD Single : A 45 GLN :FLIP amide:sc= -1.42 F(o=-5.4!,f=-1.4) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.0156 K(o=-0.016,f=-1.2!) USER MOD Single : A 62 ASN :FLIP amide:sc= 0 F(o=-0.79,f=0) USER MOD Single : A 64 GLN : amide:sc= -0.123 K(o=-0.12,f=-2.1) USER MOD Single : A 65 LYS NZ :NH3+ 151:sc= 1.31 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.968 -2.790 2.472 1.00 71.12 N ATOM 2 CA MET A 1 0.410 -3.381 1.229 1.00 12.40 C ATOM 3 C MET A 1 1.146 -2.813 0.029 1.00 25.45 C ATOM 4 O MET A 1 1.047 -1.622 -0.267 1.00 2.44 O ATOM 5 CB MET A 1 -1.092 -3.093 1.114 1.00 63.14 C ATOM 6 CG MET A 1 -1.943 -3.830 2.138 1.00 15.01 C ATOM 7 SD MET A 1 -1.579 -3.349 3.839 1.00 74.23 S ATOM 8 CE MET A 1 -2.717 -4.403 4.734 1.00 21.54 C ATOM 0 H1 MET A 1 0.489 -3.202 3.298 1.00 71.12 H new ATOM 0 H2 MET A 1 1.987 -2.992 2.526 1.00 71.12 H new ATOM 0 H3 MET A 1 0.820 -1.761 2.464 1.00 71.12 H new ATOM 0 HA MET A 1 0.544 -4.462 1.261 1.00 12.40 H new ATOM 0 HB2 MET A 1 -1.256 -2.021 1.225 1.00 63.14 H new ATOM 0 HB3 MET A 1 -1.428 -3.365 0.114 1.00 63.14 H new ATOM 0 HG2 MET A 1 -2.996 -3.640 1.931 1.00 15.01 H new ATOM 0 HG3 MET A 1 -1.785 -4.903 2.028 1.00 15.01 H new ATOM 0 HE1 MET A 1 -2.614 -4.224 5.804 1.00 21.54 H new ATOM 0 HE2 MET A 1 -3.738 -4.180 4.426 1.00 21.54 H new ATOM 0 HE3 MET A 1 -2.492 -5.447 4.518 1.00 21.54 H new ATOM 20 N GLU A 2 1.900 -3.664 -0.652 1.00 41.32 N ATOM 21 CA GLU A 2 2.833 -3.203 -1.665 1.00 22.40 C ATOM 22 C GLU A 2 2.445 -3.736 -3.038 1.00 51.23 C ATOM 23 O GLU A 2 1.507 -4.516 -3.170 1.00 42.45 O ATOM 24 CB GLU A 2 4.246 -3.682 -1.318 1.00 62.13 C ATOM 25 CG GLU A 2 4.550 -3.740 0.178 1.00 5.12 C ATOM 26 CD GLU A 2 4.350 -2.417 0.891 1.00 73.51 C ATOM 27 OE1 GLU A 2 5.045 -1.440 0.547 1.00 13.24 O ATOM 28 OE2 GLU A 2 3.483 -2.351 1.786 1.00 22.15 O ATOM 0 H GLU A 2 1.883 -4.675 -0.520 1.00 41.32 H new ATOM 0 HA GLU A 2 2.805 -2.114 -1.690 1.00 22.40 H new ATOM 0 HB2 GLU A 2 4.393 -4.674 -1.744 1.00 62.13 H new ATOM 0 HB3 GLU A 2 4.967 -3.020 -1.796 1.00 62.13 H new ATOM 0 HG2 GLU A 2 3.912 -4.492 0.641 1.00 5.12 H new ATOM 0 HG3 GLU A 2 5.580 -4.066 0.318 1.00 5.12 H new ATOM 35 N GLN A 3 3.176 -3.316 -4.056 1.00 43.31 N ATOM 36 CA GLN A 3 2.987 -3.836 -5.399 1.00 41.31 C ATOM 37 C GLN A 3 4.346 -4.043 -6.053 1.00 23.32 C ATOM 38 O GLN A 3 5.288 -3.303 -5.774 1.00 72.15 O ATOM 39 CB GLN A 3 2.129 -2.881 -6.232 1.00 33.04 C ATOM 40 CG GLN A 3 1.717 -3.454 -7.577 1.00 63.00 C ATOM 41 CD GLN A 3 0.793 -2.536 -8.347 1.00 53.24 C ATOM 42 OE1 GLN A 3 1.240 -1.703 -9.132 1.00 71.40 O ATOM 43 NE2 GLN A 3 -0.504 -2.683 -8.127 1.00 75.30 N ATOM 0 H GLN A 3 3.910 -2.612 -3.977 1.00 43.31 H new ATOM 0 HA GLN A 3 2.465 -4.791 -5.343 1.00 41.31 H new ATOM 0 HB2 GLN A 3 1.234 -2.622 -5.667 1.00 33.04 H new ATOM 0 HB3 GLN A 3 2.682 -1.956 -6.394 1.00 33.04 H new ATOM 0 HG2 GLN A 3 2.609 -3.648 -8.173 1.00 63.00 H new ATOM 0 HG3 GLN A 3 1.223 -4.413 -7.422 1.00 63.00 H new ATOM 0 HE21 GLN A 3 -0.833 -3.387 -7.467 1.00 75.30 H new ATOM 0 HE22 GLN A 3 -1.175 -2.092 -8.618 1.00 75.30 H new ATOM 52 N GLY A 4 4.459 -5.061 -6.890 1.00 1.04 N ATOM 53 CA GLY A 4 5.722 -5.340 -7.539 1.00 52.11 C ATOM 54 C GLY A 4 5.546 -6.034 -8.871 1.00 23.22 C ATOM 55 O GLY A 4 4.483 -6.586 -9.159 1.00 14.40 O ATOM 0 H GLY A 4 3.700 -5.699 -7.132 1.00 1.04 H new ATOM 0 HA2 GLY A 4 6.265 -4.406 -7.688 1.00 52.11 H new ATOM 0 HA3 GLY A 4 6.333 -5.963 -6.886 1.00 52.11 H new ATOM 59 N THR A 5 6.582 -6.003 -9.686 1.00 52.12 N ATOM 60 CA THR A 5 6.549 -6.653 -10.981 1.00 35.11 C ATOM 61 C THR A 5 7.293 -7.983 -10.925 1.00 70.43 C ATOM 62 O THR A 5 8.453 -8.035 -10.505 1.00 12.21 O ATOM 63 CB THR A 5 7.180 -5.753 -12.061 1.00 14.15 C ATOM 64 OG1 THR A 5 6.562 -4.459 -12.033 1.00 12.12 O ATOM 65 CG2 THR A 5 7.024 -6.364 -13.449 1.00 14.32 C ATOM 0 H THR A 5 7.461 -5.532 -9.473 1.00 52.12 H new ATOM 0 HA THR A 5 5.506 -6.835 -11.241 1.00 35.11 H new ATOM 0 HB THR A 5 8.245 -5.660 -11.846 1.00 14.15 H new ATOM 0 HG1 THR A 5 6.966 -3.888 -12.720 1.00 12.12 H new ATOM 0 HG21 THR A 5 7.479 -5.706 -14.189 1.00 14.32 H new ATOM 0 HG22 THR A 5 7.516 -7.336 -13.476 1.00 14.32 H new ATOM 0 HG23 THR A 5 5.965 -6.487 -13.675 1.00 14.32 H new ATOM 73 N VAL A 6 6.615 -9.057 -11.322 1.00 41.00 N ATOM 74 CA VAL A 6 7.240 -10.372 -11.380 1.00 61.21 C ATOM 75 C VAL A 6 8.365 -10.347 -12.402 1.00 21.44 C ATOM 76 O VAL A 6 8.115 -10.216 -13.597 1.00 34.13 O ATOM 77 CB VAL A 6 6.228 -11.476 -11.761 1.00 24.11 C ATOM 78 CG1 VAL A 6 6.893 -12.846 -11.768 1.00 35.24 C ATOM 79 CG2 VAL A 6 5.036 -11.466 -10.818 1.00 61.32 C ATOM 0 H VAL A 6 5.636 -9.041 -11.607 1.00 41.00 H new ATOM 0 HA VAL A 6 7.628 -10.603 -10.388 1.00 61.21 H new ATOM 0 HB VAL A 6 5.869 -11.267 -12.769 1.00 24.11 H new ATOM 0 HG11 VAL A 6 6.159 -13.605 -12.039 1.00 35.24 H new ATOM 0 HG12 VAL A 6 7.706 -12.852 -12.494 1.00 35.24 H new ATOM 0 HG13 VAL A 6 7.290 -13.063 -10.776 1.00 35.24 H new ATOM 0 HG21 VAL A 6 4.338 -12.252 -11.106 1.00 61.32 H new ATOM 0 HG22 VAL A 6 5.378 -11.641 -9.798 1.00 61.32 H new ATOM 0 HG23 VAL A 6 4.537 -10.499 -10.873 1.00 61.32 H new ATOM 89 N LYS A 7 9.596 -10.459 -11.931 1.00 33.11 N ATOM 90 CA LYS A 7 10.747 -10.295 -12.800 1.00 4.20 C ATOM 91 C LYS A 7 11.135 -11.614 -13.450 1.00 70.30 C ATOM 92 O LYS A 7 11.199 -11.709 -14.675 1.00 24.11 O ATOM 93 CB LYS A 7 11.926 -9.710 -12.021 1.00 45.43 C ATOM 94 CG LYS A 7 13.126 -9.377 -12.891 1.00 50.51 C ATOM 95 CD LYS A 7 14.161 -8.578 -12.122 1.00 44.12 C ATOM 96 CE LYS A 7 15.327 -8.188 -13.009 1.00 1.32 C ATOM 97 NZ LYS A 7 16.230 -7.213 -12.345 1.00 61.55 N ATOM 0 H LYS A 7 9.822 -10.662 -10.957 1.00 33.11 H new ATOM 0 HA LYS A 7 10.475 -9.598 -13.593 1.00 4.20 H new ATOM 0 HB2 LYS A 7 11.598 -8.806 -11.507 1.00 45.43 H new ATOM 0 HB3 LYS A 7 12.231 -10.420 -11.253 1.00 45.43 H new ATOM 0 HG2 LYS A 7 13.576 -10.298 -13.261 1.00 50.51 H new ATOM 0 HG3 LYS A 7 12.800 -8.809 -13.762 1.00 50.51 H new ATOM 0 HD2 LYS A 7 13.699 -7.681 -11.710 1.00 44.12 H new ATOM 0 HD3 LYS A 7 14.524 -9.165 -11.278 1.00 44.12 H new ATOM 0 HE2 LYS A 7 15.892 -9.080 -13.278 1.00 1.32 H new ATOM 0 HE3 LYS A 7 14.949 -7.758 -13.937 1.00 1.32 H new ATOM 0 HZ1 LYS A 7 17.013 -6.973 -12.986 1.00 61.55 H new ATOM 0 HZ2 LYS A 7 15.698 -6.351 -12.111 1.00 61.55 H new ATOM 0 HZ3 LYS A 7 16.612 -7.632 -11.473 1.00 61.55 H new ATOM 111 N TRP A 8 11.386 -12.628 -12.635 1.00 44.24 N ATOM 112 CA TRP A 8 11.805 -13.925 -13.156 1.00 71.25 C ATOM 113 C TRP A 8 11.536 -15.027 -12.143 1.00 65.13 C ATOM 114 O TRP A 8 11.765 -14.849 -10.953 1.00 12.35 O ATOM 115 CB TRP A 8 13.299 -13.888 -13.513 1.00 64.10 C ATOM 116 CG TRP A 8 13.857 -15.206 -13.965 1.00 20.14 C ATOM 117 CD1 TRP A 8 13.324 -16.049 -14.894 1.00 21.10 C ATOM 118 CD2 TRP A 8 15.065 -15.824 -13.510 1.00 40.34 C ATOM 119 NE1 TRP A 8 14.121 -17.156 -15.043 1.00 61.33 N ATOM 120 CE2 TRP A 8 15.198 -17.043 -14.205 1.00 52.43 C ATOM 121 CE3 TRP A 8 16.047 -15.467 -12.584 1.00 12.21 C ATOM 122 CZ2 TRP A 8 16.276 -17.900 -14.002 1.00 51.01 C ATOM 123 CZ3 TRP A 8 17.113 -16.319 -12.382 1.00 12.13 C ATOM 124 CH2 TRP A 8 17.220 -17.525 -13.089 1.00 23.23 C ATOM 0 H TRP A 8 11.308 -12.581 -11.619 1.00 44.24 H new ATOM 0 HA TRP A 8 11.227 -14.139 -14.055 1.00 71.25 H new ATOM 0 HB2 TRP A 8 13.455 -13.151 -14.301 1.00 64.10 H new ATOM 0 HB3 TRP A 8 13.861 -13.548 -12.643 1.00 64.10 H new ATOM 0 HD1 TRP A 8 12.406 -15.871 -15.435 1.00 21.10 H new ATOM 0 HE1 TRP A 8 13.941 -17.936 -15.675 1.00 61.33 H new ATOM 0 HE3 TRP A 8 15.973 -14.540 -12.035 1.00 12.21 H new ATOM 0 HZ2 TRP A 8 16.363 -18.828 -14.547 1.00 51.01 H new ATOM 0 HZ3 TRP A 8 17.878 -16.053 -11.667 1.00 12.13 H new ATOM 0 HH2 TRP A 8 18.066 -18.171 -12.908 1.00 23.23 H new ATOM 135 N PHE A 9 11.053 -16.160 -12.621 1.00 23.04 N ATOM 136 CA PHE A 9 10.829 -17.312 -11.765 1.00 71.21 C ATOM 137 C PHE A 9 11.997 -18.284 -11.894 1.00 45.51 C ATOM 138 O PHE A 9 12.078 -19.044 -12.859 1.00 14.15 O ATOM 139 CB PHE A 9 9.511 -18.004 -12.136 1.00 10.43 C ATOM 140 CG PHE A 9 9.124 -19.122 -11.205 1.00 70.43 C ATOM 141 CD1 PHE A 9 8.437 -18.856 -10.031 1.00 54.14 C ATOM 142 CD2 PHE A 9 9.445 -20.438 -11.504 1.00 31.14 C ATOM 143 CE1 PHE A 9 8.079 -19.879 -9.174 1.00 51.51 C ATOM 144 CE2 PHE A 9 9.089 -21.464 -10.650 1.00 44.41 C ATOM 145 CZ PHE A 9 8.405 -21.184 -9.484 1.00 4.20 C ATOM 0 H PHE A 9 10.808 -16.307 -13.600 1.00 23.04 H new ATOM 0 HA PHE A 9 10.760 -16.978 -10.730 1.00 71.21 H new ATOM 0 HB2 PHE A 9 8.713 -17.261 -12.147 1.00 10.43 H new ATOM 0 HB3 PHE A 9 9.592 -18.400 -13.148 1.00 10.43 H new ATOM 0 HD1 PHE A 9 8.178 -17.837 -9.783 1.00 54.14 H new ATOM 0 HD2 PHE A 9 9.979 -20.663 -12.415 1.00 31.14 H new ATOM 0 HE1 PHE A 9 7.544 -19.658 -8.262 1.00 51.51 H new ATOM 0 HE2 PHE A 9 9.346 -22.484 -10.894 1.00 44.41 H new ATOM 0 HZ PHE A 9 8.125 -21.985 -8.815 1.00 4.20 H new ATOM 155 N ASN A 10 12.910 -18.242 -10.934 1.00 74.14 N ATOM 156 CA ASN A 10 14.072 -19.122 -10.940 1.00 4.54 C ATOM 157 C ASN A 10 13.658 -20.559 -10.618 1.00 13.12 C ATOM 158 O ASN A 10 13.747 -21.025 -9.478 1.00 5.02 O ATOM 159 CB ASN A 10 15.151 -18.609 -9.973 1.00 32.21 C ATOM 160 CG ASN A 10 14.628 -18.319 -8.576 1.00 21.41 C ATOM 161 OD1 ASN A 10 14.864 -19.228 -7.647 1.00 1.44 O flip ATOM 162 ND2 ASN A 10 14.045 -17.269 -8.327 1.00 41.51 N flip ATOM 0 H ASN A 10 12.869 -17.606 -10.138 1.00 74.14 H new ATOM 0 HA ASN A 10 14.506 -19.120 -11.940 1.00 4.54 H new ATOM 0 HB2 ASN A 10 15.949 -19.349 -9.907 1.00 32.21 H new ATOM 0 HB3 ASN A 10 15.592 -17.700 -10.383 1.00 32.21 H new ATOM 0 HD21 ASN A 10 13.880 -16.589 -9.069 1.00 41.51 H new ATOM 0 HD22 ASN A 10 13.726 -17.076 -7.378 1.00 41.51 H new ATOM 169 N ALA A 11 13.190 -21.247 -11.651 1.00 2.15 N ATOM 170 CA ALA A 11 12.633 -22.587 -11.522 1.00 41.11 C ATOM 171 C ALA A 11 13.673 -23.605 -11.070 1.00 62.12 C ATOM 172 O ALA A 11 13.328 -24.611 -10.452 1.00 15.43 O ATOM 173 CB ALA A 11 12.014 -23.024 -12.842 1.00 50.21 C ATOM 0 H ALA A 11 13.186 -20.890 -12.606 1.00 2.15 H new ATOM 0 HA ALA A 11 11.863 -22.546 -10.751 1.00 41.11 H new ATOM 0 HB1 ALA A 11 11.600 -24.027 -12.736 1.00 50.21 H new ATOM 0 HB2 ALA A 11 11.219 -22.331 -13.118 1.00 50.21 H new ATOM 0 HB3 ALA A 11 12.779 -23.027 -13.619 1.00 50.21 H new ATOM 179 N GLU A 12 14.941 -23.348 -11.367 1.00 65.31 N ATOM 180 CA GLU A 12 16.003 -24.281 -10.997 1.00 72.13 C ATOM 181 C GLU A 12 16.259 -24.246 -9.495 1.00 12.33 C ATOM 182 O GLU A 12 16.960 -25.097 -8.948 1.00 14.42 O ATOM 183 CB GLU A 12 17.287 -23.988 -11.775 1.00 34.42 C ATOM 184 CG GLU A 12 17.111 -24.104 -13.283 1.00 24.32 C ATOM 185 CD GLU A 12 16.384 -25.374 -13.684 1.00 52.11 C ATOM 186 OE1 GLU A 12 17.022 -26.446 -13.734 1.00 3.11 O ATOM 187 OE2 GLU A 12 15.165 -25.311 -13.934 1.00 10.13 O ATOM 0 H GLU A 12 15.259 -22.512 -11.857 1.00 65.31 H new ATOM 0 HA GLU A 12 15.672 -25.286 -11.260 1.00 72.13 H new ATOM 0 HB2 GLU A 12 17.631 -22.983 -11.532 1.00 34.42 H new ATOM 0 HB3 GLU A 12 18.066 -24.678 -11.452 1.00 34.42 H new ATOM 0 HG2 GLU A 12 16.556 -23.240 -13.649 1.00 24.32 H new ATOM 0 HG3 GLU A 12 18.089 -24.081 -13.763 1.00 24.32 H new ATOM 194 N LYS A 13 15.683 -23.256 -8.830 1.00 35.50 N ATOM 195 CA LYS A 13 15.740 -23.185 -7.379 1.00 34.42 C ATOM 196 C LYS A 13 14.348 -23.373 -6.791 1.00 24.51 C ATOM 197 O LYS A 13 14.199 -23.736 -5.626 1.00 74.33 O ATOM 198 CB LYS A 13 16.329 -21.852 -6.918 1.00 64.05 C ATOM 199 CG LYS A 13 17.754 -21.607 -7.397 1.00 71.31 C ATOM 200 CD LYS A 13 18.696 -22.708 -6.935 1.00 70.14 C ATOM 201 CE LYS A 13 18.731 -22.820 -5.420 1.00 2.34 C ATOM 202 NZ LYS A 13 19.558 -23.968 -4.971 1.00 21.13 N ATOM 0 H LYS A 13 15.172 -22.492 -9.272 1.00 35.50 H new ATOM 0 HA LYS A 13 16.390 -23.985 -7.024 1.00 34.42 H new ATOM 0 HB2 LYS A 13 15.692 -21.042 -7.274 1.00 64.05 H new ATOM 0 HB3 LYS A 13 16.311 -21.816 -5.829 1.00 64.05 H new ATOM 0 HG2 LYS A 13 17.768 -21.548 -8.485 1.00 71.31 H new ATOM 0 HG3 LYS A 13 18.105 -20.646 -7.021 1.00 71.31 H new ATOM 0 HD2 LYS A 13 18.381 -23.660 -7.363 1.00 70.14 H new ATOM 0 HD3 LYS A 13 19.700 -22.508 -7.308 1.00 70.14 H new ATOM 0 HE2 LYS A 13 19.129 -21.898 -4.996 1.00 2.34 H new ATOM 0 HE3 LYS A 13 17.716 -22.933 -5.040 1.00 2.34 H new ATOM 0 HZ1 LYS A 13 19.557 -24.011 -3.932 1.00 21.13 H new ATOM 0 HZ2 LYS A 13 19.164 -24.851 -5.354 1.00 21.13 H new ATOM 0 HZ3 LYS A 13 20.533 -23.848 -5.312 1.00 21.13 H new ATOM 216 N GLY A 14 13.334 -23.125 -7.613 1.00 32.32 N ATOM 217 CA GLY A 14 11.960 -23.301 -7.187 1.00 63.24 C ATOM 218 C GLY A 14 11.380 -22.048 -6.564 1.00 51.14 C ATOM 219 O GLY A 14 10.462 -22.119 -5.748 1.00 54.44 O ATOM 0 H GLY A 14 13.442 -22.803 -8.575 1.00 32.32 H new ATOM 0 HA2 GLY A 14 11.352 -23.592 -8.044 1.00 63.24 H new ATOM 0 HA3 GLY A 14 11.908 -24.118 -6.467 1.00 63.24 H new ATOM 223 N PHE A 15 11.899 -20.895 -6.953 1.00 74.32 N ATOM 224 CA PHE A 15 11.451 -19.633 -6.381 1.00 5.14 C ATOM 225 C PHE A 15 11.240 -18.611 -7.481 1.00 55.45 C ATOM 226 O PHE A 15 11.406 -18.918 -8.659 1.00 64.22 O ATOM 227 CB PHE A 15 12.468 -19.089 -5.370 1.00 72.44 C ATOM 228 CG PHE A 15 12.680 -19.962 -4.167 1.00 22.22 C ATOM 229 CD1 PHE A 15 11.767 -19.960 -3.125 1.00 12.11 C ATOM 230 CD2 PHE A 15 13.798 -20.776 -4.072 1.00 21.11 C ATOM 231 CE1 PHE A 15 11.965 -20.753 -2.011 1.00 32.32 C ATOM 232 CE2 PHE A 15 14.000 -21.571 -2.962 1.00 22.25 C ATOM 233 CZ PHE A 15 13.082 -21.560 -1.929 1.00 14.32 C ATOM 0 H PHE A 15 12.629 -20.805 -7.660 1.00 74.32 H new ATOM 0 HA PHE A 15 10.510 -19.816 -5.862 1.00 5.14 H new ATOM 0 HB2 PHE A 15 13.424 -18.950 -5.875 1.00 72.44 H new ATOM 0 HB3 PHE A 15 12.138 -18.105 -5.036 1.00 72.44 H new ATOM 0 HD1 PHE A 15 10.891 -19.332 -3.184 1.00 12.11 H new ATOM 0 HD2 PHE A 15 14.519 -20.788 -4.876 1.00 21.11 H new ATOM 0 HE1 PHE A 15 11.246 -20.742 -1.205 1.00 32.32 H new ATOM 0 HE2 PHE A 15 14.875 -22.201 -2.901 1.00 22.25 H new ATOM 0 HZ PHE A 15 13.238 -22.181 -1.060 1.00 14.32 H new ATOM 243 N GLY A 16 10.866 -17.405 -7.093 1.00 53.12 N ATOM 244 CA GLY A 16 10.733 -16.331 -8.048 1.00 4.50 C ATOM 245 C GLY A 16 11.242 -15.022 -7.488 1.00 34.24 C ATOM 246 O GLY A 16 11.256 -14.830 -6.270 1.00 63.14 O ATOM 0 H GLY A 16 10.651 -17.150 -6.129 1.00 53.12 H new ATOM 0 HA2 GLY A 16 11.285 -16.579 -8.954 1.00 4.50 H new ATOM 0 HA3 GLY A 16 9.686 -16.223 -8.332 1.00 4.50 H new ATOM 250 N PHE A 17 11.662 -14.130 -8.370 1.00 1.21 N ATOM 251 CA PHE A 17 12.129 -12.814 -7.973 1.00 0.14 C ATOM 252 C PHE A 17 11.155 -11.746 -8.440 1.00 34.35 C ATOM 253 O PHE A 17 10.707 -11.752 -9.596 1.00 62.24 O ATOM 254 CB PHE A 17 13.506 -12.510 -8.572 1.00 63.12 C ATOM 255 CG PHE A 17 14.620 -13.376 -8.060 1.00 42.00 C ATOM 256 CD1 PHE A 17 15.056 -13.264 -6.750 1.00 20.32 C ATOM 257 CD2 PHE A 17 15.238 -14.294 -8.892 1.00 0.22 C ATOM 258 CE1 PHE A 17 16.088 -14.052 -6.280 1.00 11.32 C ATOM 259 CE2 PHE A 17 16.273 -15.084 -8.428 1.00 64.24 C ATOM 260 CZ PHE A 17 16.698 -14.963 -7.120 1.00 24.32 C ATOM 0 H PHE A 17 11.689 -14.297 -9.376 1.00 1.21 H new ATOM 0 HA PHE A 17 12.201 -12.808 -6.885 1.00 0.14 H new ATOM 0 HB2 PHE A 17 13.448 -12.620 -9.655 1.00 63.12 H new ATOM 0 HB3 PHE A 17 13.753 -11.468 -8.370 1.00 63.12 H new ATOM 0 HD1 PHE A 17 14.584 -12.553 -6.089 1.00 20.32 H new ATOM 0 HD2 PHE A 17 14.908 -14.394 -9.915 1.00 0.22 H new ATOM 0 HE1 PHE A 17 16.418 -13.956 -5.256 1.00 11.32 H new ATOM 0 HE2 PHE A 17 16.748 -15.795 -9.088 1.00 64.24 H new ATOM 0 HZ PHE A 17 17.506 -15.579 -6.754 1.00 24.32 H new ATOM 270 N ILE A 18 10.845 -10.826 -7.544 1.00 41.41 N ATOM 271 CA ILE A 18 10.014 -9.685 -7.866 1.00 60.33 C ATOM 272 C ILE A 18 10.829 -8.407 -7.750 1.00 43.20 C ATOM 273 O ILE A 18 11.609 -8.233 -6.800 1.00 63.23 O ATOM 274 CB ILE A 18 8.768 -9.608 -6.955 1.00 3.32 C ATOM 275 CG1 ILE A 18 7.802 -10.745 -7.299 1.00 5.31 C ATOM 276 CG2 ILE A 18 8.075 -8.255 -7.081 1.00 33.51 C ATOM 277 CD1 ILE A 18 6.503 -10.685 -6.531 1.00 54.43 C ATOM 0 H ILE A 18 11.163 -10.851 -6.575 1.00 41.41 H new ATOM 0 HA ILE A 18 9.663 -9.803 -8.891 1.00 60.33 H new ATOM 0 HB ILE A 18 9.090 -9.717 -5.919 1.00 3.32 H new ATOM 0 HG12 ILE A 18 7.585 -10.716 -8.367 1.00 5.31 H new ATOM 0 HG13 ILE A 18 8.290 -11.699 -7.098 1.00 5.31 H new ATOM 0 HG21 ILE A 18 7.202 -8.231 -6.428 1.00 33.51 H new ATOM 0 HG22 ILE A 18 8.766 -7.464 -6.791 1.00 33.51 H new ATOM 0 HG23 ILE A 18 7.760 -8.102 -8.113 1.00 33.51 H new ATOM 0 HD11 ILE A 18 5.868 -11.520 -6.825 1.00 54.43 H new ATOM 0 HD12 ILE A 18 6.709 -10.744 -5.462 1.00 54.43 H new ATOM 0 HD13 ILE A 18 5.993 -9.747 -6.751 1.00 54.43 H new ATOM 289 N GLU A 19 10.657 -7.536 -8.733 1.00 32.50 N ATOM 290 CA GLU A 19 11.374 -6.278 -8.789 1.00 51.13 C ATOM 291 C GLU A 19 10.460 -5.137 -8.369 1.00 71.40 C ATOM 292 O GLU A 19 9.379 -4.951 -8.936 1.00 21.24 O ATOM 293 CB GLU A 19 11.905 -6.047 -10.208 1.00 0.44 C ATOM 294 CG GLU A 19 12.715 -4.771 -10.370 1.00 73.13 C ATOM 295 CD GLU A 19 13.365 -4.674 -11.734 1.00 14.20 C ATOM 296 OE1 GLU A 19 14.480 -5.209 -11.908 1.00 15.51 O ATOM 297 OE2 GLU A 19 12.760 -4.073 -12.646 1.00 51.22 O ATOM 0 H GLU A 19 10.016 -7.684 -9.512 1.00 32.50 H new ATOM 0 HA GLU A 19 12.218 -6.315 -8.100 1.00 51.13 H new ATOM 0 HB2 GLU A 19 12.525 -6.896 -10.495 1.00 0.44 H new ATOM 0 HB3 GLU A 19 11.063 -6.020 -10.899 1.00 0.44 H new ATOM 0 HG2 GLU A 19 12.066 -3.909 -10.217 1.00 73.13 H new ATOM 0 HG3 GLU A 19 13.485 -4.731 -9.599 1.00 73.13 H new ATOM 304 N ARG A 20 10.881 -4.395 -7.359 1.00 50.23 N ATOM 305 CA ARG A 20 10.138 -3.231 -6.913 1.00 20.50 C ATOM 306 C ARG A 20 11.044 -2.012 -6.983 1.00 1.20 C ATOM 307 O ARG A 20 12.230 -2.142 -7.286 1.00 54.24 O ATOM 308 CB ARG A 20 9.618 -3.431 -5.485 1.00 54.40 C ATOM 309 CG ARG A 20 8.398 -2.580 -5.168 1.00 25.10 C ATOM 310 CD ARG A 20 7.889 -2.806 -3.754 1.00 13.41 C ATOM 311 NE ARG A 20 8.581 -1.978 -2.761 1.00 31.13 N ATOM 312 CZ ARG A 20 7.990 -1.524 -1.650 1.00 44.35 C ATOM 313 NH1 ARG A 20 6.718 -1.798 -1.429 1.00 74.21 N ATOM 314 NH2 ARG A 20 8.661 -0.777 -0.782 1.00 1.23 N ATOM 0 H ARG A 20 11.735 -4.579 -6.832 1.00 50.23 H new ATOM 0 HA ARG A 20 9.275 -3.084 -7.562 1.00 20.50 H new ATOM 0 HB2 ARG A 20 9.368 -4.482 -5.340 1.00 54.40 H new ATOM 0 HB3 ARG A 20 10.413 -3.192 -4.779 1.00 54.40 H new ATOM 0 HG2 ARG A 20 8.649 -1.527 -5.298 1.00 25.10 H new ATOM 0 HG3 ARG A 20 7.604 -2.809 -5.879 1.00 25.10 H new ATOM 0 HD2 ARG A 20 6.821 -2.591 -3.719 1.00 13.41 H new ATOM 0 HD3 ARG A 20 8.011 -3.857 -3.492 1.00 13.41 H new ATOM 0 HE ARG A 20 9.558 -1.737 -2.925 1.00 31.13 H new ATOM 0 HH11 ARG A 20 6.191 -2.353 -2.103 1.00 74.21 H new ATOM 0 HH12 ARG A 20 6.262 -1.455 -0.584 1.00 74.21 H new ATOM 0 HH21 ARG A 20 9.638 -0.543 -0.959 1.00 1.23 H new ATOM 0 HH22 ARG A 20 8.200 -0.437 0.062 1.00 1.23 H new ATOM 328 N GLU A 21 10.503 -0.839 -6.681 1.00 54.14 N ATOM 329 CA GLU A 21 11.270 0.402 -6.754 1.00 12.55 C ATOM 330 C GLU A 21 12.365 0.439 -5.686 1.00 51.01 C ATOM 331 O GLU A 21 13.204 1.339 -5.669 1.00 75.33 O ATOM 332 CB GLU A 21 10.339 1.607 -6.602 1.00 1.23 C ATOM 333 CG GLU A 21 9.138 1.572 -7.538 1.00 31.04 C ATOM 334 CD GLU A 21 9.529 1.455 -8.997 1.00 14.41 C ATOM 335 OE1 GLU A 21 9.818 2.496 -9.624 1.00 30.13 O ATOM 336 OE2 GLU A 21 9.544 0.326 -9.527 1.00 61.43 O ATOM 0 H GLU A 21 9.535 -0.719 -6.383 1.00 54.14 H new ATOM 0 HA GLU A 21 11.752 0.446 -7.731 1.00 12.55 H new ATOM 0 HB2 GLU A 21 9.985 1.654 -5.572 1.00 1.23 H new ATOM 0 HB3 GLU A 21 10.906 2.519 -6.786 1.00 1.23 H new ATOM 0 HG2 GLU A 21 8.500 0.730 -7.270 1.00 31.04 H new ATOM 0 HG3 GLU A 21 8.548 2.477 -7.397 1.00 31.04 H new ATOM 343 N ASN A 22 12.352 -0.546 -4.798 1.00 14.42 N ATOM 344 CA ASN A 22 13.357 -0.647 -3.744 1.00 11.02 C ATOM 345 C ASN A 22 14.302 -1.813 -4.008 1.00 42.41 C ATOM 346 O ASN A 22 15.062 -2.214 -3.128 1.00 71.42 O ATOM 347 CB ASN A 22 12.698 -0.826 -2.374 1.00 61.24 C ATOM 348 CG ASN A 22 11.817 0.344 -1.985 1.00 3.42 C ATOM 349 OD1 ASN A 22 10.628 0.366 -2.299 1.00 5.40 O ATOM 350 ND2 ASN A 22 12.384 1.314 -1.290 1.00 60.02 N ATOM 0 H ASN A 22 11.654 -1.290 -4.785 1.00 14.42 H new ATOM 0 HA ASN A 22 13.927 0.282 -3.744 1.00 11.02 H new ATOM 0 HB2 ASN A 22 12.100 -1.738 -2.380 1.00 61.24 H new ATOM 0 HB3 ASN A 22 13.473 -0.958 -1.618 1.00 61.24 H new ATOM 0 HD21 ASN A 22 11.832 2.119 -0.994 1.00 60.02 H new ATOM 0 HD22 ASN A 22 13.374 1.258 -1.050 1.00 60.02 H new ATOM 357 N GLY A 23 14.246 -2.360 -5.215 1.00 31.42 N ATOM 358 CA GLY A 23 15.143 -3.438 -5.579 1.00 2.30 C ATOM 359 C GLY A 23 14.413 -4.669 -6.072 1.00 33.41 C ATOM 360 O GLY A 23 13.244 -4.888 -5.740 1.00 20.43 O ATOM 0 H GLY A 23 13.596 -2.076 -5.948 1.00 31.42 H new ATOM 0 HA2 GLY A 23 15.825 -3.091 -6.355 1.00 2.30 H new ATOM 0 HA3 GLY A 23 15.752 -3.704 -4.715 1.00 2.30 H new ATOM 364 N ASP A 24 15.106 -5.471 -6.866 1.00 14.44 N ATOM 365 CA ASP A 24 14.566 -6.728 -7.372 1.00 1.11 C ATOM 366 C ASP A 24 15.069 -7.892 -6.527 1.00 64.31 C ATOM 367 O ASP A 24 15.671 -8.841 -7.028 1.00 2.34 O ATOM 368 CB ASP A 24 14.961 -6.925 -8.844 1.00 71.22 C ATOM 369 CG ASP A 24 16.463 -6.945 -9.075 1.00 43.43 C ATOM 370 OD1 ASP A 24 17.174 -6.074 -8.529 1.00 23.54 O ATOM 371 OD2 ASP A 24 16.941 -7.831 -9.819 1.00 11.23 O ATOM 0 H ASP A 24 16.056 -5.271 -7.178 1.00 14.44 H new ATOM 0 HA ASP A 24 13.478 -6.694 -7.308 1.00 1.11 H new ATOM 0 HB2 ASP A 24 14.534 -7.861 -9.203 1.00 71.22 H new ATOM 0 HB3 ASP A 24 14.521 -6.125 -9.439 1.00 71.22 H new ATOM 376 N ASP A 25 14.790 -7.823 -5.239 1.00 40.24 N ATOM 377 CA ASP A 25 15.320 -8.795 -4.295 1.00 31.42 C ATOM 378 C ASP A 25 14.183 -9.487 -3.547 1.00 30.13 C ATOM 379 O ASP A 25 14.398 -10.146 -2.530 1.00 42.10 O ATOM 380 CB ASP A 25 16.262 -8.086 -3.310 1.00 65.34 C ATOM 381 CG ASP A 25 17.198 -9.038 -2.586 1.00 54.40 C ATOM 382 OD1 ASP A 25 18.083 -9.620 -3.249 1.00 22.32 O ATOM 383 OD2 ASP A 25 17.077 -9.184 -1.352 1.00 73.40 O ATOM 0 H ASP A 25 14.199 -7.105 -4.820 1.00 40.24 H new ATOM 0 HA ASP A 25 15.879 -9.557 -4.838 1.00 31.42 H new ATOM 0 HB2 ASP A 25 16.853 -7.347 -3.851 1.00 65.34 H new ATOM 0 HB3 ASP A 25 15.667 -7.543 -2.576 1.00 65.34 H new ATOM 388 N VAL A 26 12.968 -9.355 -4.068 1.00 1.43 N ATOM 389 CA VAL A 26 11.803 -9.916 -3.400 1.00 31.15 C ATOM 390 C VAL A 26 11.585 -11.369 -3.814 1.00 1.34 C ATOM 391 O VAL A 26 11.405 -11.663 -4.996 1.00 52.53 O ATOM 392 CB VAL A 26 10.534 -9.096 -3.704 1.00 12.03 C ATOM 393 CG1 VAL A 26 9.338 -9.658 -2.950 1.00 61.11 C ATOM 394 CG2 VAL A 26 10.750 -7.630 -3.356 1.00 75.15 C ATOM 0 H VAL A 26 12.767 -8.869 -4.942 1.00 1.43 H new ATOM 0 HA VAL A 26 11.995 -9.876 -2.328 1.00 31.15 H new ATOM 0 HB VAL A 26 10.326 -9.167 -4.772 1.00 12.03 H new ATOM 0 HG11 VAL A 26 8.452 -9.065 -3.178 1.00 61.11 H new ATOM 0 HG12 VAL A 26 9.170 -10.692 -3.252 1.00 61.11 H new ATOM 0 HG13 VAL A 26 9.533 -9.621 -1.878 1.00 61.11 H new ATOM 0 HG21 VAL A 26 9.844 -7.066 -3.577 1.00 75.15 H new ATOM 0 HG22 VAL A 26 10.985 -7.539 -2.295 1.00 75.15 H new ATOM 0 HG23 VAL A 26 11.577 -7.234 -3.946 1.00 75.15 H new ATOM 404 N PHE A 27 11.611 -12.268 -2.838 1.00 31.13 N ATOM 405 CA PHE A 27 11.389 -13.688 -3.094 1.00 44.23 C ATOM 406 C PHE A 27 9.908 -14.036 -3.026 1.00 55.42 C ATOM 407 O PHE A 27 9.160 -13.465 -2.230 1.00 22.21 O ATOM 408 CB PHE A 27 12.143 -14.552 -2.082 1.00 2.32 C ATOM 409 CG PHE A 27 13.564 -14.858 -2.460 1.00 43.22 C ATOM 410 CD1 PHE A 27 13.846 -15.879 -3.353 1.00 11.43 C ATOM 411 CD2 PHE A 27 14.617 -14.140 -1.918 1.00 22.41 C ATOM 412 CE1 PHE A 27 15.150 -16.178 -3.699 1.00 53.11 C ATOM 413 CE2 PHE A 27 15.924 -14.436 -2.259 1.00 51.22 C ATOM 414 CZ PHE A 27 16.191 -15.456 -3.150 1.00 53.01 C ATOM 0 H PHE A 27 11.784 -12.039 -1.859 1.00 31.13 H new ATOM 0 HA PHE A 27 11.762 -13.892 -4.098 1.00 44.23 H new ATOM 0 HB2 PHE A 27 12.138 -14.046 -1.117 1.00 2.32 H new ATOM 0 HB3 PHE A 27 11.605 -15.491 -1.953 1.00 2.32 H new ATOM 0 HD1 PHE A 27 13.036 -16.449 -3.784 1.00 11.43 H new ATOM 0 HD2 PHE A 27 14.415 -13.340 -1.221 1.00 22.41 H new ATOM 0 HE1 PHE A 27 15.355 -16.975 -4.398 1.00 53.11 H new ATOM 0 HE2 PHE A 27 16.736 -13.869 -1.828 1.00 51.22 H new ATOM 0 HZ PHE A 27 17.211 -15.689 -3.417 1.00 53.01 H new ATOM 424 N VAL A 28 9.490 -14.970 -3.871 1.00 30.32 N ATOM 425 CA VAL A 28 8.134 -15.499 -3.823 1.00 40.11 C ATOM 426 C VAL A 28 8.125 -17.011 -4.033 1.00 54.50 C ATOM 427 O VAL A 28 8.990 -17.564 -4.723 1.00 34.21 O ATOM 428 CB VAL A 28 7.199 -14.842 -4.864 1.00 45.43 C ATOM 429 CG1 VAL A 28 6.861 -13.417 -4.463 1.00 63.51 C ATOM 430 CG2 VAL A 28 7.816 -14.872 -6.254 1.00 75.53 C ATOM 0 H VAL A 28 10.074 -15.378 -4.601 1.00 30.32 H new ATOM 0 HA VAL A 28 7.757 -15.261 -2.829 1.00 40.11 H new ATOM 0 HB VAL A 28 6.276 -15.421 -4.892 1.00 45.43 H new ATOM 0 HG11 VAL A 28 6.202 -12.975 -5.211 1.00 63.51 H new ATOM 0 HG12 VAL A 28 6.360 -13.420 -3.495 1.00 63.51 H new ATOM 0 HG13 VAL A 28 7.778 -12.831 -4.395 1.00 63.51 H new ATOM 0 HG21 VAL A 28 7.135 -14.403 -6.964 1.00 75.53 H new ATOM 0 HG22 VAL A 28 8.761 -14.329 -6.244 1.00 75.53 H new ATOM 0 HG23 VAL A 28 7.994 -15.906 -6.551 1.00 75.53 H new ATOM 440 N HIS A 29 7.153 -17.668 -3.414 1.00 20.45 N ATOM 441 CA HIS A 29 6.951 -19.102 -3.564 1.00 54.25 C ATOM 442 C HIS A 29 5.446 -19.394 -3.505 1.00 43.32 C ATOM 443 O HIS A 29 4.649 -18.474 -3.316 1.00 4.33 O ATOM 444 CB HIS A 29 7.720 -19.855 -2.461 1.00 11.54 C ATOM 445 CG HIS A 29 7.844 -21.337 -2.679 1.00 64.20 C ATOM 446 ND1 HIS A 29 8.596 -21.896 -3.692 1.00 44.45 N ATOM 447 CD2 HIS A 29 7.299 -22.380 -2.007 1.00 51.41 C ATOM 448 CE1 HIS A 29 8.499 -23.210 -3.637 1.00 3.41 C ATOM 449 NE2 HIS A 29 7.721 -23.528 -2.624 1.00 50.44 N ATOM 0 H HIS A 29 6.481 -17.219 -2.792 1.00 20.45 H new ATOM 0 HA HIS A 29 7.336 -19.445 -4.525 1.00 54.25 H new ATOM 0 HB2 HIS A 29 8.720 -19.429 -2.379 1.00 11.54 H new ATOM 0 HB3 HIS A 29 7.221 -19.683 -1.507 1.00 11.54 H new ATOM 0 HD1 HIS A 29 9.142 -21.374 -4.377 1.00 44.45 H new ATOM 0 HD2 HIS A 29 6.652 -22.318 -1.145 1.00 51.41 H new ATOM 0 HE1 HIS A 29 8.977 -23.907 -4.309 1.00 3.41 H new ATOM 458 N PHE A 30 5.056 -20.661 -3.656 1.00 2.11 N ATOM 459 CA PHE A 30 3.639 -21.039 -3.709 1.00 41.33 C ATOM 460 C PHE A 30 2.899 -20.740 -2.401 1.00 23.42 C ATOM 461 O PHE A 30 1.674 -20.812 -2.348 1.00 65.33 O ATOM 462 CB PHE A 30 3.495 -22.522 -4.060 1.00 61.25 C ATOM 463 CG PHE A 30 4.003 -22.867 -5.432 1.00 71.10 C ATOM 464 CD1 PHE A 30 3.241 -22.589 -6.558 1.00 32.05 C ATOM 465 CD2 PHE A 30 5.239 -23.471 -5.598 1.00 41.13 C ATOM 466 CE1 PHE A 30 3.704 -22.908 -7.821 1.00 30.24 C ATOM 467 CE2 PHE A 30 5.705 -23.792 -6.860 1.00 31.02 C ATOM 468 CZ PHE A 30 4.937 -23.510 -7.971 1.00 40.41 C ATOM 0 H PHE A 30 5.702 -21.446 -3.744 1.00 2.11 H new ATOM 0 HA PHE A 30 3.181 -20.430 -4.488 1.00 41.33 H new ATOM 0 HB2 PHE A 30 4.034 -23.116 -3.322 1.00 61.25 H new ATOM 0 HB3 PHE A 30 2.444 -22.803 -3.989 1.00 61.25 H new ATOM 0 HD1 PHE A 30 2.275 -22.118 -6.446 1.00 32.05 H new ATOM 0 HD2 PHE A 30 5.845 -23.694 -4.732 1.00 41.13 H new ATOM 0 HE1 PHE A 30 3.101 -22.686 -8.689 1.00 30.24 H new ATOM 0 HE2 PHE A 30 6.670 -24.263 -6.976 1.00 31.02 H new ATOM 0 HZ PHE A 30 5.300 -23.760 -8.957 1.00 40.41 H new ATOM 478 N SER A 31 3.636 -20.391 -1.358 1.00 31.32 N ATOM 479 CA SER A 31 3.033 -20.035 -0.084 1.00 60.53 C ATOM 480 C SER A 31 2.296 -18.703 -0.191 1.00 71.33 C ATOM 481 O SER A 31 1.438 -18.383 0.630 1.00 21.24 O ATOM 482 CB SER A 31 4.118 -19.942 0.986 1.00 64.13 C ATOM 483 OG SER A 31 4.954 -21.089 0.961 1.00 11.21 O ATOM 0 H SER A 31 4.655 -20.347 -1.369 1.00 31.32 H new ATOM 0 HA SER A 31 2.314 -20.806 0.191 1.00 60.53 H new ATOM 0 HB2 SER A 31 4.718 -19.046 0.824 1.00 64.13 H new ATOM 0 HB3 SER A 31 3.657 -19.844 1.969 1.00 64.13 H new ATOM 0 HG SER A 31 5.643 -21.007 1.653 1.00 11.21 H new ATOM 489 N ALA A 32 2.637 -17.932 -1.213 1.00 54.21 N ATOM 490 CA ALA A 32 2.074 -16.603 -1.388 1.00 40.24 C ATOM 491 C ALA A 32 0.997 -16.577 -2.460 1.00 40.10 C ATOM 492 O ALA A 32 0.110 -15.716 -2.434 1.00 2.42 O ATOM 493 CB ALA A 32 3.177 -15.632 -1.757 1.00 31.23 C ATOM 0 H ALA A 32 3.303 -18.206 -1.935 1.00 54.21 H new ATOM 0 HA ALA A 32 1.611 -16.312 -0.445 1.00 40.24 H new ATOM 0 HB1 ALA A 32 2.756 -14.635 -1.888 1.00 31.23 H new ATOM 0 HB2 ALA A 32 3.922 -15.609 -0.962 1.00 31.23 H new ATOM 0 HB3 ALA A 32 3.648 -15.952 -2.686 1.00 31.23 H new ATOM 499 N ILE A 33 1.075 -17.522 -3.389 1.00 44.12 N ATOM 500 CA ILE A 33 0.246 -17.496 -4.587 1.00 42.44 C ATOM 501 C ILE A 33 -1.243 -17.605 -4.255 1.00 21.14 C ATOM 502 O ILE A 33 -1.631 -18.211 -3.254 1.00 33.42 O ATOM 503 CB ILE A 33 0.653 -18.614 -5.580 1.00 44.03 C ATOM 504 CG1 ILE A 33 0.000 -18.397 -6.946 1.00 2.54 C ATOM 505 CG2 ILE A 33 0.283 -19.987 -5.045 1.00 53.52 C ATOM 506 CD1 ILE A 33 0.435 -17.122 -7.631 1.00 51.15 C ATOM 0 H ILE A 33 1.708 -18.320 -3.335 1.00 44.12 H new ATOM 0 HA ILE A 33 0.415 -16.530 -5.062 1.00 42.44 H new ATOM 0 HB ILE A 33 1.736 -18.567 -5.696 1.00 44.03 H new ATOM 0 HG12 ILE A 33 0.236 -19.244 -7.590 1.00 2.54 H new ATOM 0 HG13 ILE A 33 -1.083 -18.382 -6.823 1.00 2.54 H new ATOM 0 HG21 ILE A 33 0.581 -20.750 -5.764 1.00 53.52 H new ATOM 0 HG22 ILE A 33 0.796 -20.159 -4.099 1.00 53.52 H new ATOM 0 HG23 ILE A 33 -0.794 -20.038 -4.888 1.00 53.52 H new ATOM 0 HD11 ILE A 33 -0.069 -17.036 -8.594 1.00 51.15 H new ATOM 0 HD12 ILE A 33 0.175 -16.267 -7.007 1.00 51.15 H new ATOM 0 HD13 ILE A 33 1.514 -17.142 -7.787 1.00 51.15 H new ATOM 518 N GLN A 34 -2.059 -16.974 -5.085 1.00 20.33 N ATOM 519 CA GLN A 34 -3.504 -17.033 -4.946 1.00 31.32 C ATOM 520 C GLN A 34 -4.032 -18.339 -5.536 1.00 52.42 C ATOM 521 O GLN A 34 -3.256 -19.172 -6.005 1.00 1.45 O ATOM 522 CB GLN A 34 -4.145 -15.830 -5.645 1.00 21.04 C ATOM 523 CG GLN A 34 -3.815 -15.744 -7.130 1.00 3.34 C ATOM 524 CD GLN A 34 -4.441 -14.544 -7.814 1.00 65.31 C ATOM 525 OE1 GLN A 34 -4.760 -14.697 -9.090 1.00 71.13 O flip ATOM 526 NE2 GLN A 34 -4.639 -13.492 -7.209 1.00 24.13 N flip ATOM 0 H GLN A 34 -1.739 -16.409 -5.871 1.00 20.33 H new ATOM 0 HA GLN A 34 -3.764 -17.000 -3.888 1.00 31.32 H new ATOM 0 HB2 GLN A 34 -5.227 -15.883 -5.524 1.00 21.04 H new ATOM 0 HB3 GLN A 34 -3.814 -14.915 -5.154 1.00 21.04 H new ATOM 0 HG2 GLN A 34 -2.733 -15.700 -7.253 1.00 3.34 H new ATOM 0 HG3 GLN A 34 -4.155 -16.654 -7.624 1.00 3.34 H new ATOM 0 HE21 GLN A 34 -4.380 -13.413 -6.226 1.00 24.13 H new ATOM 0 HE22 GLN A 34 -5.063 -12.699 -7.690 1.00 24.13 H new ATOM 535 N GLY A 35 -5.341 -18.516 -5.503 1.00 51.13 N ATOM 536 CA GLY A 35 -5.935 -19.714 -6.053 1.00 24.41 C ATOM 537 C GLY A 35 -7.150 -19.400 -6.891 1.00 64.10 C ATOM 538 O GLY A 35 -7.262 -18.290 -7.423 1.00 14.13 O ATOM 0 H GLY A 35 -6.004 -17.851 -5.105 1.00 51.13 H new ATOM 0 HA2 GLY A 35 -5.199 -20.239 -6.662 1.00 24.41 H new ATOM 0 HA3 GLY A 35 -6.216 -20.386 -5.242 1.00 24.41 H new ATOM 542 N ASP A 36 -8.046 -20.381 -7.011 1.00 44.41 N ATOM 543 CA ASP A 36 -9.329 -20.221 -7.709 1.00 51.33 C ATOM 544 C ASP A 36 -9.147 -20.127 -9.223 1.00 70.24 C ATOM 545 O ASP A 36 -9.728 -20.911 -9.975 1.00 34.45 O ATOM 546 CB ASP A 36 -10.094 -18.991 -7.192 1.00 64.21 C ATOM 547 CG ASP A 36 -10.621 -19.167 -5.779 1.00 74.41 C ATOM 548 OD1 ASP A 36 -9.806 -19.229 -4.831 1.00 12.22 O ATOM 549 OD2 ASP A 36 -11.852 -19.236 -5.602 1.00 32.33 O ATOM 0 H ASP A 36 -7.904 -21.315 -6.626 1.00 44.41 H new ATOM 0 HA ASP A 36 -9.916 -21.114 -7.496 1.00 51.33 H new ATOM 0 HB2 ASP A 36 -9.436 -18.122 -7.222 1.00 64.21 H new ATOM 0 HB3 ASP A 36 -10.929 -18.782 -7.861 1.00 64.21 H new ATOM 554 N GLY A 37 -8.345 -19.172 -9.669 1.00 1.25 N ATOM 555 CA GLY A 37 -8.164 -18.961 -11.090 1.00 54.15 C ATOM 556 C GLY A 37 -6.731 -19.156 -11.546 1.00 3.21 C ATOM 557 O GLY A 37 -6.468 -19.906 -12.487 1.00 50.11 O ATOM 0 H GLY A 37 -7.815 -18.538 -9.071 1.00 1.25 H new ATOM 0 HA2 GLY A 37 -8.809 -19.648 -11.638 1.00 54.15 H new ATOM 0 HA3 GLY A 37 -8.485 -17.951 -11.344 1.00 54.15 H new ATOM 561 N PHE A 38 -5.796 -18.487 -10.885 1.00 2.32 N ATOM 562 CA PHE A 38 -4.396 -18.540 -11.294 1.00 63.44 C ATOM 563 C PHE A 38 -3.528 -19.118 -10.187 1.00 63.15 C ATOM 564 O PHE A 38 -3.429 -18.539 -9.109 1.00 2.45 O ATOM 565 CB PHE A 38 -3.884 -17.144 -11.662 1.00 42.20 C ATOM 566 CG PHE A 38 -4.593 -16.516 -12.829 1.00 20.11 C ATOM 567 CD1 PHE A 38 -4.260 -16.864 -14.127 1.00 43.25 C ATOM 568 CD2 PHE A 38 -5.585 -15.571 -12.625 1.00 45.15 C ATOM 569 CE1 PHE A 38 -4.905 -16.282 -15.201 1.00 63.42 C ATOM 570 CE2 PHE A 38 -6.234 -14.987 -13.695 1.00 70.22 C ATOM 571 CZ PHE A 38 -5.893 -15.342 -14.985 1.00 42.04 C ATOM 0 H PHE A 38 -5.978 -17.904 -10.068 1.00 2.32 H new ATOM 0 HA PHE A 38 -4.334 -19.187 -12.169 1.00 63.44 H new ATOM 0 HB2 PHE A 38 -3.986 -16.491 -10.795 1.00 42.20 H new ATOM 0 HB3 PHE A 38 -2.820 -17.208 -11.889 1.00 42.20 H new ATOM 0 HD1 PHE A 38 -3.488 -17.598 -14.302 1.00 43.25 H new ATOM 0 HD2 PHE A 38 -5.854 -15.288 -11.618 1.00 45.15 H new ATOM 0 HE1 PHE A 38 -4.637 -16.562 -16.209 1.00 63.42 H new ATOM 0 HE2 PHE A 38 -7.008 -14.253 -13.523 1.00 70.22 H new ATOM 0 HZ PHE A 38 -6.398 -14.885 -15.823 1.00 42.04 H new ATOM 581 N LYS A 39 -2.901 -20.258 -10.459 1.00 22.45 N ATOM 582 CA LYS A 39 -1.976 -20.866 -9.507 1.00 22.15 C ATOM 583 C LYS A 39 -0.542 -20.439 -9.825 1.00 73.14 C ATOM 584 O LYS A 39 0.412 -20.854 -9.165 1.00 62.40 O ATOM 585 CB LYS A 39 -2.103 -22.397 -9.527 1.00 73.45 C ATOM 586 CG LYS A 39 -1.616 -23.057 -10.813 1.00 61.34 C ATOM 587 CD LYS A 39 -0.283 -23.766 -10.607 1.00 52.51 C ATOM 588 CE LYS A 39 0.234 -24.389 -11.895 1.00 64.32 C ATOM 589 NZ LYS A 39 0.603 -23.364 -12.906 1.00 24.32 N ATOM 0 H LYS A 39 -3.016 -20.779 -11.328 1.00 22.45 H new ATOM 0 HA LYS A 39 -2.230 -20.521 -8.505 1.00 22.15 H new ATOM 0 HB2 LYS A 39 -1.540 -22.806 -8.688 1.00 73.45 H new ATOM 0 HB3 LYS A 39 -3.148 -22.664 -9.370 1.00 73.45 H new ATOM 0 HG2 LYS A 39 -2.361 -23.774 -11.160 1.00 61.34 H new ATOM 0 HG3 LYS A 39 -1.511 -22.303 -11.593 1.00 61.34 H new ATOM 0 HD2 LYS A 39 0.451 -23.055 -10.227 1.00 52.51 H new ATOM 0 HD3 LYS A 39 -0.398 -24.541 -9.849 1.00 52.51 H new ATOM 0 HE2 LYS A 39 1.103 -25.008 -11.674 1.00 64.32 H new ATOM 0 HE3 LYS A 39 -0.529 -25.048 -12.310 1.00 64.32 H new ATOM 0 HZ1 LYS A 39 1.405 -23.708 -13.472 1.00 24.32 H new ATOM 0 HZ2 LYS A 39 -0.209 -23.184 -13.530 1.00 24.32 H new ATOM 0 HZ3 LYS A 39 0.872 -22.482 -12.424 1.00 24.32 H new ATOM 603 N SER A 40 -0.402 -19.616 -10.857 1.00 62.32 N ATOM 604 CA SER A 40 0.888 -19.071 -11.254 1.00 1.53 C ATOM 605 C SER A 40 0.690 -17.710 -11.917 1.00 61.04 C ATOM 606 O SER A 40 -0.398 -17.410 -12.410 1.00 21.23 O ATOM 607 CB SER A 40 1.604 -20.037 -12.201 1.00 34.11 C ATOM 608 OG SER A 40 1.811 -21.294 -11.574 1.00 33.20 O ATOM 0 H SER A 40 -1.180 -19.308 -11.441 1.00 62.32 H new ATOM 0 HA SER A 40 1.510 -18.941 -10.368 1.00 1.53 H new ATOM 0 HB2 SER A 40 1.013 -20.170 -13.107 1.00 34.11 H new ATOM 0 HB3 SER A 40 2.562 -19.614 -12.504 1.00 34.11 H new ATOM 0 HG SER A 40 2.698 -21.637 -11.813 1.00 33.20 H new ATOM 614 N LEU A 41 1.733 -16.891 -11.920 1.00 65.53 N ATOM 615 CA LEU A 41 1.635 -15.537 -12.445 1.00 63.03 C ATOM 616 C LEU A 41 2.490 -15.368 -13.694 1.00 73.11 C ATOM 617 O LEU A 41 3.356 -16.194 -13.987 1.00 35.14 O ATOM 618 CB LEU A 41 2.062 -14.520 -11.382 1.00 74.10 C ATOM 619 CG LEU A 41 1.201 -14.496 -10.117 1.00 63.11 C ATOM 620 CD1 LEU A 41 1.763 -13.501 -9.116 1.00 40.25 C ATOM 621 CD2 LEU A 41 -0.241 -14.154 -10.457 1.00 70.01 C ATOM 0 H LEU A 41 2.656 -17.141 -11.565 1.00 65.53 H new ATOM 0 HA LEU A 41 0.594 -15.359 -12.714 1.00 63.03 H new ATOM 0 HB2 LEU A 41 3.093 -14.729 -11.096 1.00 74.10 H new ATOM 0 HB3 LEU A 41 2.050 -13.526 -11.829 1.00 74.10 H new ATOM 0 HG LEU A 41 1.219 -15.489 -9.667 1.00 63.11 H new ATOM 0 HD11 LEU A 41 1.141 -13.494 -8.221 1.00 40.25 H new ATOM 0 HD12 LEU A 41 2.780 -13.789 -8.849 1.00 40.25 H new ATOM 0 HD13 LEU A 41 1.772 -12.505 -9.559 1.00 40.25 H new ATOM 0 HD21 LEU A 41 -0.837 -14.142 -9.544 1.00 70.01 H new ATOM 0 HD22 LEU A 41 -0.281 -13.172 -10.929 1.00 70.01 H new ATOM 0 HD23 LEU A 41 -0.641 -14.902 -11.141 1.00 70.01 H new ATOM 633 N ASP A 42 2.234 -14.287 -14.416 1.00 51.33 N ATOM 634 CA ASP A 42 2.960 -13.968 -15.640 1.00 1.45 C ATOM 635 C ASP A 42 4.261 -13.242 -15.330 1.00 21.32 C ATOM 636 O ASP A 42 4.264 -12.222 -14.632 1.00 3.22 O ATOM 637 CB ASP A 42 2.111 -13.076 -16.555 1.00 15.52 C ATOM 638 CG ASP A 42 0.929 -13.787 -17.180 1.00 23.43 C ATOM 639 OD1 ASP A 42 0.139 -14.414 -16.446 1.00 44.24 O ATOM 640 OD2 ASP A 42 0.768 -13.692 -18.415 1.00 44.24 O ATOM 0 H ASP A 42 1.517 -13.605 -14.171 1.00 51.33 H new ATOM 0 HA ASP A 42 3.180 -14.911 -16.141 1.00 1.45 H new ATOM 0 HB2 ASP A 42 1.748 -12.224 -15.980 1.00 15.52 H new ATOM 0 HB3 ASP A 42 2.744 -12.679 -17.348 1.00 15.52 H new ATOM 645 N GLU A 43 5.363 -13.761 -15.853 1.00 10.53 N ATOM 646 CA GLU A 43 6.645 -13.088 -15.731 1.00 24.34 C ATOM 647 C GLU A 43 6.624 -11.819 -16.564 1.00 31.52 C ATOM 648 O GLU A 43 6.509 -11.875 -17.788 1.00 54.44 O ATOM 649 CB GLU A 43 7.794 -13.989 -16.192 1.00 62.04 C ATOM 650 CG GLU A 43 7.981 -15.242 -15.353 1.00 40.52 C ATOM 651 CD GLU A 43 9.201 -16.036 -15.776 1.00 34.54 C ATOM 652 OE1 GLU A 43 9.076 -16.901 -16.667 1.00 43.51 O ATOM 653 OE2 GLU A 43 10.293 -15.791 -15.230 1.00 12.11 O ATOM 0 H GLU A 43 5.394 -14.643 -16.364 1.00 10.53 H new ATOM 0 HA GLU A 43 6.809 -12.845 -14.681 1.00 24.34 H new ATOM 0 HB2 GLU A 43 7.618 -14.282 -17.227 1.00 62.04 H new ATOM 0 HB3 GLU A 43 8.720 -13.414 -16.177 1.00 62.04 H new ATOM 0 HG2 GLU A 43 8.076 -14.964 -14.303 1.00 40.52 H new ATOM 0 HG3 GLU A 43 7.094 -15.870 -15.437 1.00 40.52 H new ATOM 660 N GLY A 44 6.711 -10.680 -15.903 1.00 62.33 N ATOM 661 CA GLY A 44 6.675 -9.421 -16.606 1.00 72.33 C ATOM 662 C GLY A 44 5.423 -8.620 -16.315 1.00 53.44 C ATOM 663 O GLY A 44 5.257 -7.515 -16.834 1.00 5.01 O ATOM 0 H GLY A 44 6.806 -10.605 -14.890 1.00 62.33 H new ATOM 0 HA2 GLY A 44 7.550 -8.832 -16.331 1.00 72.33 H new ATOM 0 HA3 GLY A 44 6.740 -9.607 -17.678 1.00 72.33 H new ATOM 667 N GLN A 45 4.526 -9.162 -15.500 1.00 42.23 N ATOM 668 CA GLN A 45 3.328 -8.423 -15.124 1.00 51.24 C ATOM 669 C GLN A 45 3.483 -7.859 -13.717 1.00 73.23 C ATOM 670 O GLN A 45 4.233 -8.400 -12.897 1.00 53.23 O ATOM 671 CB GLN A 45 2.071 -9.304 -15.210 1.00 15.25 C ATOM 672 CG GLN A 45 1.805 -10.141 -13.967 1.00 41.50 C ATOM 673 CD GLN A 45 0.563 -11.002 -14.093 1.00 0.24 C ATOM 674 OE1 GLN A 45 0.544 -12.113 -13.376 1.00 2.04 O flip ATOM 675 NE2 GLN A 45 -0.380 -10.662 -14.806 1.00 23.12 N flip ATOM 0 H GLN A 45 4.603 -10.094 -15.093 1.00 42.23 H new ATOM 0 HA GLN A 45 3.205 -7.601 -15.829 1.00 51.24 H new ATOM 0 HB2 GLN A 45 1.207 -8.666 -15.396 1.00 15.25 H new ATOM 0 HB3 GLN A 45 2.166 -9.969 -16.068 1.00 15.25 H new ATOM 0 HG2 GLN A 45 2.667 -10.780 -13.774 1.00 41.50 H new ATOM 0 HG3 GLN A 45 1.698 -9.481 -13.106 1.00 41.50 H new ATOM 0 HE21 GLN A 45 -0.327 -9.797 -15.344 1.00 23.12 H new ATOM 0 HE22 GLN A 45 -1.215 -11.245 -14.859 1.00 23.12 H new ATOM 684 N ALA A 46 2.794 -6.764 -13.452 1.00 75.44 N ATOM 685 CA ALA A 46 2.802 -6.158 -12.132 1.00 15.41 C ATOM 686 C ALA A 46 1.628 -6.671 -11.317 1.00 33.02 C ATOM 687 O ALA A 46 0.504 -6.746 -11.816 1.00 73.32 O ATOM 688 CB ALA A 46 2.744 -4.641 -12.236 1.00 1.30 C ATOM 0 H ALA A 46 2.219 -6.274 -14.137 1.00 75.44 H new ATOM 0 HA ALA A 46 3.730 -6.433 -11.631 1.00 15.41 H new ATOM 0 HB1 ALA A 46 2.751 -4.207 -11.236 1.00 1.30 H new ATOM 0 HB2 ALA A 46 3.609 -4.281 -12.794 1.00 1.30 H new ATOM 0 HB3 ALA A 46 1.831 -4.346 -12.753 1.00 1.30 H new ATOM 694 N VAL A 47 1.889 -7.035 -10.076 1.00 12.42 N ATOM 695 CA VAL A 47 0.857 -7.550 -9.193 1.00 73.05 C ATOM 696 C VAL A 47 1.044 -7.019 -7.781 1.00 15.12 C ATOM 697 O VAL A 47 2.151 -6.650 -7.383 1.00 50.50 O ATOM 698 CB VAL A 47 0.838 -9.095 -9.166 1.00 11.42 C ATOM 699 CG1 VAL A 47 0.055 -9.647 -10.349 1.00 21.40 C ATOM 700 CG2 VAL A 47 2.255 -9.649 -9.171 1.00 45.40 C ATOM 0 H VAL A 47 2.815 -6.983 -9.653 1.00 12.42 H new ATOM 0 HA VAL A 47 -0.099 -7.205 -9.587 1.00 73.05 H new ATOM 0 HB VAL A 47 0.344 -9.409 -8.247 1.00 11.42 H new ATOM 0 HG11 VAL A 47 0.055 -10.736 -10.309 1.00 21.40 H new ATOM 0 HG12 VAL A 47 -0.971 -9.283 -10.308 1.00 21.40 H new ATOM 0 HG13 VAL A 47 0.520 -9.318 -11.278 1.00 21.40 H new ATOM 0 HG21 VAL A 47 2.220 -10.738 -9.152 1.00 45.40 H new ATOM 0 HG22 VAL A 47 2.772 -9.318 -10.072 1.00 45.40 H new ATOM 0 HG23 VAL A 47 2.790 -9.288 -8.293 1.00 45.40 H new ATOM 710 N THR A 48 -0.042 -6.970 -7.034 1.00 62.22 N ATOM 711 CA THR A 48 -0.020 -6.456 -5.677 1.00 60.25 C ATOM 712 C THR A 48 0.360 -7.575 -4.702 1.00 10.13 C ATOM 713 O THR A 48 -0.101 -8.708 -4.840 1.00 54.30 O ATOM 714 CB THR A 48 -1.397 -5.862 -5.310 1.00 1.01 C ATOM 715 OG1 THR A 48 -1.815 -4.933 -6.326 1.00 33.30 O ATOM 716 CG2 THR A 48 -1.358 -5.153 -3.965 1.00 12.42 C ATOM 0 H THR A 48 -0.960 -7.284 -7.348 1.00 62.22 H new ATOM 0 HA THR A 48 0.726 -5.664 -5.608 1.00 60.25 H new ATOM 0 HB THR A 48 -2.107 -6.686 -5.243 1.00 1.01 H new ATOM 0 HG1 THR A 48 -2.690 -4.560 -6.089 1.00 33.30 H new ATOM 0 HG21 THR A 48 -2.344 -4.747 -3.739 1.00 12.42 H new ATOM 0 HG22 THR A 48 -1.070 -5.862 -3.188 1.00 12.42 H new ATOM 0 HG23 THR A 48 -0.632 -4.341 -4.003 1.00 12.42 H new ATOM 724 N PHE A 49 1.213 -7.258 -3.738 1.00 21.32 N ATOM 725 CA PHE A 49 1.727 -8.250 -2.799 1.00 4.23 C ATOM 726 C PHE A 49 1.846 -7.674 -1.398 1.00 52.14 C ATOM 727 O PHE A 49 2.120 -6.485 -1.222 1.00 64.20 O ATOM 728 CB PHE A 49 3.109 -8.736 -3.242 1.00 35.44 C ATOM 729 CG PHE A 49 3.098 -9.958 -4.108 1.00 14.44 C ATOM 730 CD1 PHE A 49 3.003 -9.856 -5.484 1.00 51.21 C ATOM 731 CD2 PHE A 49 3.209 -11.215 -3.540 1.00 42.24 C ATOM 732 CE1 PHE A 49 3.019 -10.985 -6.277 1.00 32.52 C ATOM 733 CE2 PHE A 49 3.223 -12.347 -4.326 1.00 50.40 C ATOM 734 CZ PHE A 49 3.129 -12.232 -5.698 1.00 3.43 C ATOM 0 H PHE A 49 1.567 -6.314 -3.584 1.00 21.32 H new ATOM 0 HA PHE A 49 1.022 -9.081 -2.787 1.00 4.23 H new ATOM 0 HB2 PHE A 49 3.606 -7.930 -3.782 1.00 35.44 H new ATOM 0 HB3 PHE A 49 3.708 -8.942 -2.355 1.00 35.44 H new ATOM 0 HD1 PHE A 49 2.915 -8.882 -5.943 1.00 51.21 H new ATOM 0 HD2 PHE A 49 3.286 -11.310 -2.467 1.00 42.24 H new ATOM 0 HE1 PHE A 49 2.945 -10.892 -7.350 1.00 32.52 H new ATOM 0 HE2 PHE A 49 3.307 -13.322 -3.869 1.00 50.40 H new ATOM 0 HZ PHE A 49 3.142 -13.117 -6.317 1.00 3.43 H new ATOM 744 N ASP A 50 1.638 -8.509 -0.399 1.00 41.43 N ATOM 745 CA ASP A 50 1.922 -8.110 0.972 1.00 52.23 C ATOM 746 C ASP A 50 3.277 -8.680 1.390 1.00 74.43 C ATOM 747 O ASP A 50 3.401 -9.869 1.670 1.00 52.33 O ATOM 748 CB ASP A 50 0.819 -8.590 1.915 1.00 21.32 C ATOM 749 CG ASP A 50 0.900 -7.930 3.274 1.00 55.43 C ATOM 750 OD1 ASP A 50 1.689 -8.393 4.125 1.00 22.12 O ATOM 751 OD2 ASP A 50 0.171 -6.940 3.495 1.00 12.01 O ATOM 0 H ASP A 50 1.278 -9.457 -0.505 1.00 41.43 H new ATOM 0 HA ASP A 50 1.956 -7.022 1.030 1.00 52.23 H new ATOM 0 HB2 ASP A 50 -0.154 -8.381 1.469 1.00 21.32 H new ATOM 0 HB3 ASP A 50 0.890 -9.671 2.034 1.00 21.32 H new ATOM 756 N VAL A 51 4.299 -7.834 1.417 1.00 12.25 N ATOM 757 CA VAL A 51 5.665 -8.307 1.612 1.00 32.13 C ATOM 758 C VAL A 51 6.097 -8.219 3.078 1.00 64.53 C ATOM 759 O VAL A 51 5.747 -7.273 3.789 1.00 15.44 O ATOM 760 CB VAL A 51 6.663 -7.524 0.720 1.00 41.43 C ATOM 761 CG1 VAL A 51 6.767 -6.072 1.154 1.00 12.52 C ATOM 762 CG2 VAL A 51 8.035 -8.180 0.722 1.00 22.34 C ATOM 0 H VAL A 51 4.210 -6.824 1.307 1.00 12.25 H new ATOM 0 HA VAL A 51 5.678 -9.356 1.318 1.00 32.13 H new ATOM 0 HB VAL A 51 6.276 -7.547 -0.299 1.00 41.43 H new ATOM 0 HG11 VAL A 51 7.474 -5.549 0.510 1.00 12.52 H new ATOM 0 HG12 VAL A 51 5.788 -5.598 1.078 1.00 12.52 H new ATOM 0 HG13 VAL A 51 7.114 -6.025 2.186 1.00 12.52 H new ATOM 0 HG21 VAL A 51 8.713 -7.608 0.088 1.00 22.34 H new ATOM 0 HG22 VAL A 51 8.425 -8.205 1.740 1.00 22.34 H new ATOM 0 HG23 VAL A 51 7.952 -9.197 0.340 1.00 22.34 H new ATOM 772 N GLU A 52 6.841 -9.226 3.522 1.00 20.30 N ATOM 773 CA GLU A 52 7.415 -9.236 4.861 1.00 44.24 C ATOM 774 C GLU A 52 8.876 -9.664 4.795 1.00 10.25 C ATOM 775 O GLU A 52 9.249 -10.529 3.996 1.00 50.24 O ATOM 776 CB GLU A 52 6.631 -10.161 5.797 1.00 40.52 C ATOM 777 CG GLU A 52 5.234 -9.660 6.115 1.00 55.52 C ATOM 778 CD GLU A 52 4.524 -10.525 7.130 1.00 60.52 C ATOM 779 OE1 GLU A 52 3.910 -11.536 6.725 1.00 12.22 O ATOM 780 OE2 GLU A 52 4.567 -10.193 8.336 1.00 51.14 O ATOM 0 H GLU A 52 7.062 -10.053 2.967 1.00 20.30 H new ATOM 0 HA GLU A 52 7.354 -8.226 5.265 1.00 44.24 H new ATOM 0 HB2 GLU A 52 6.559 -11.149 5.342 1.00 40.52 H new ATOM 0 HB3 GLU A 52 7.187 -10.279 6.727 1.00 40.52 H new ATOM 0 HG2 GLU A 52 5.295 -8.639 6.492 1.00 55.52 H new ATOM 0 HG3 GLU A 52 4.646 -9.626 5.198 1.00 55.52 H new ATOM 787 N GLU A 53 9.701 -9.055 5.627 1.00 51.41 N ATOM 788 CA GLU A 53 11.127 -9.325 5.617 1.00 34.52 C ATOM 789 C GLU A 53 11.453 -10.539 6.479 1.00 44.41 C ATOM 790 O GLU A 53 11.197 -10.545 7.683 1.00 41.11 O ATOM 791 CB GLU A 53 11.923 -8.107 6.107 1.00 62.11 C ATOM 792 CG GLU A 53 11.685 -6.835 5.302 1.00 70.34 C ATOM 793 CD GLU A 53 10.540 -5.999 5.840 1.00 44.41 C ATOM 794 OE1 GLU A 53 10.777 -5.188 6.761 1.00 40.44 O ATOM 795 OE2 GLU A 53 9.402 -6.145 5.355 1.00 32.03 O ATOM 0 H GLU A 53 9.407 -8.368 6.321 1.00 51.41 H new ATOM 0 HA GLU A 53 11.416 -9.536 4.587 1.00 34.52 H new ATOM 0 HB2 GLU A 53 11.667 -7.916 7.149 1.00 62.11 H new ATOM 0 HB3 GLU A 53 12.986 -8.347 6.078 1.00 62.11 H new ATOM 0 HG2 GLU A 53 12.596 -6.236 5.301 1.00 70.34 H new ATOM 0 HG3 GLU A 53 11.478 -7.101 4.265 1.00 70.34 H new ATOM 802 N GLY A 54 12.007 -11.567 5.854 1.00 74.24 N ATOM 803 CA GLY A 54 12.413 -12.746 6.588 1.00 63.05 C ATOM 804 C GLY A 54 13.887 -12.702 6.926 1.00 44.40 C ATOM 805 O GLY A 54 14.633 -11.913 6.343 1.00 73.45 O ATOM 0 H GLY A 54 12.183 -11.605 4.850 1.00 74.24 H new ATOM 0 HA2 GLY A 54 11.829 -12.825 7.505 1.00 63.05 H new ATOM 0 HA3 GLY A 54 12.200 -13.637 5.997 1.00 63.05 H new ATOM 809 N GLN A 55 14.315 -13.554 7.848 1.00 32.12 N ATOM 810 CA GLN A 55 15.708 -13.585 8.288 1.00 21.33 C ATOM 811 C GLN A 55 16.589 -14.306 7.272 1.00 61.51 C ATOM 812 O GLN A 55 17.165 -15.353 7.567 1.00 74.54 O ATOM 813 CB GLN A 55 15.813 -14.271 9.650 1.00 52.04 C ATOM 814 CG GLN A 55 15.176 -13.486 10.783 1.00 33.24 C ATOM 815 CD GLN A 55 15.084 -14.289 12.064 1.00 14.42 C ATOM 816 OE1 GLN A 55 16.009 -14.298 12.878 1.00 61.30 O ATOM 817 NE2 GLN A 55 13.957 -14.953 12.264 1.00 72.42 N ATOM 0 H GLN A 55 13.715 -14.238 8.310 1.00 32.12 H new ATOM 0 HA GLN A 55 16.059 -12.557 8.375 1.00 21.33 H new ATOM 0 HB2 GLN A 55 15.341 -15.252 9.590 1.00 52.04 H new ATOM 0 HB3 GLN A 55 16.865 -14.437 9.882 1.00 52.04 H new ATOM 0 HG2 GLN A 55 15.756 -12.582 10.966 1.00 33.24 H new ATOM 0 HG3 GLN A 55 14.177 -13.169 10.484 1.00 33.24 H new ATOM 0 HE21 GLN A 55 13.215 -14.920 11.565 1.00 72.42 H new ATOM 0 HE22 GLN A 55 13.831 -15.498 13.117 1.00 72.42 H new ATOM 826 N ARG A 56 16.676 -13.729 6.078 1.00 33.52 N ATOM 827 CA ARG A 56 17.429 -14.297 4.961 1.00 64.24 C ATOM 828 C ARG A 56 17.148 -13.491 3.702 1.00 52.54 C ATOM 829 O ARG A 56 17.969 -13.433 2.787 1.00 64.22 O ATOM 830 CB ARG A 56 17.065 -15.771 4.722 1.00 71.14 C ATOM 831 CG ARG A 56 15.603 -16.002 4.367 1.00 23.05 C ATOM 832 CD ARG A 56 15.284 -17.484 4.258 1.00 24.21 C ATOM 833 NE ARG A 56 16.087 -18.146 3.230 1.00 23.54 N ATOM 834 CZ ARG A 56 16.247 -19.464 3.144 1.00 5.21 C ATOM 835 NH1 ARG A 56 15.679 -20.269 4.035 1.00 24.10 N ATOM 836 NH2 ARG A 56 16.985 -19.974 2.167 1.00 22.13 N ATOM 0 H ARG A 56 16.221 -12.844 5.854 1.00 33.52 H new ATOM 0 HA ARG A 56 18.489 -14.251 5.209 1.00 64.24 H new ATOM 0 HB2 ARG A 56 17.689 -16.162 3.918 1.00 71.14 H new ATOM 0 HB3 ARG A 56 17.305 -16.343 5.618 1.00 71.14 H new ATOM 0 HG2 ARG A 56 14.967 -15.547 5.126 1.00 23.05 H new ATOM 0 HG3 ARG A 56 15.375 -15.509 3.422 1.00 23.05 H new ATOM 0 HD2 ARG A 56 15.461 -17.964 5.220 1.00 24.21 H new ATOM 0 HD3 ARG A 56 14.226 -17.611 4.028 1.00 24.21 H new ATOM 0 HE ARG A 56 16.553 -17.561 2.536 1.00 23.54 H new ATOM 0 HH11 ARG A 56 15.116 -19.877 4.790 1.00 24.10 H new ATOM 0 HH12 ARG A 56 15.805 -21.279 3.964 1.00 24.10 H new ATOM 0 HH21 ARG A 56 17.427 -19.356 1.486 1.00 22.13 H new ATOM 0 HH22 ARG A 56 17.111 -20.984 2.097 1.00 22.13 H new ATOM 850 N GLY A 57 15.974 -12.873 3.670 1.00 73.13 N ATOM 851 CA GLY A 57 15.578 -12.064 2.540 1.00 73.53 C ATOM 852 C GLY A 57 14.109 -11.704 2.616 1.00 11.41 C ATOM 853 O GLY A 57 13.325 -12.437 3.224 1.00 0.31 O ATOM 0 H GLY A 57 15.283 -12.921 4.419 1.00 73.13 H new ATOM 0 HA2 GLY A 57 16.178 -11.154 2.512 1.00 73.53 H new ATOM 0 HA3 GLY A 57 15.776 -12.605 1.614 1.00 73.53 H new ATOM 857 N PRO A 58 13.707 -10.566 2.042 1.00 32.53 N ATOM 858 CA PRO A 58 12.306 -10.153 2.024 1.00 24.35 C ATOM 859 C PRO A 58 11.479 -10.975 1.041 1.00 64.03 C ATOM 860 O PRO A 58 11.760 -11.000 -0.160 1.00 52.34 O ATOM 861 CB PRO A 58 12.371 -8.690 1.579 1.00 24.44 C ATOM 862 CG PRO A 58 13.629 -8.585 0.786 1.00 40.22 C ATOM 863 CD PRO A 58 14.586 -9.589 1.374 1.00 14.33 C ATOM 0 HA PRO A 58 11.824 -10.294 2.992 1.00 24.35 H new ATOM 0 HB2 PRO A 58 11.502 -8.421 0.979 1.00 24.44 H new ATOM 0 HB3 PRO A 58 12.387 -8.017 2.436 1.00 24.44 H new ATOM 0 HG2 PRO A 58 13.443 -8.796 -0.267 1.00 40.22 H new ATOM 0 HG3 PRO A 58 14.040 -7.577 0.842 1.00 40.22 H new ATOM 0 HD2 PRO A 58 15.194 -10.061 0.602 1.00 14.33 H new ATOM 0 HD3 PRO A 58 15.273 -9.121 2.080 1.00 14.33 H new ATOM 871 N GLN A 59 10.464 -11.653 1.547 1.00 70.03 N ATOM 872 CA GLN A 59 9.599 -12.443 0.695 1.00 44.41 C ATOM 873 C GLN A 59 8.211 -11.828 0.658 1.00 25.32 C ATOM 874 O GLN A 59 7.729 -11.284 1.655 1.00 4.15 O ATOM 875 CB GLN A 59 9.519 -13.900 1.164 1.00 63.30 C ATOM 876 CG GLN A 59 8.698 -14.107 2.426 1.00 24.42 C ATOM 877 CD GLN A 59 8.467 -15.574 2.728 1.00 52.10 C ATOM 878 OE1 GLN A 59 8.432 -16.408 1.823 1.00 63.05 O ATOM 879 NE2 GLN A 59 8.269 -15.897 3.995 1.00 43.53 N ATOM 0 H GLN A 59 10.221 -11.672 2.537 1.00 70.03 H new ATOM 0 HA GLN A 59 10.025 -12.443 -0.308 1.00 44.41 H new ATOM 0 HB2 GLN A 59 9.092 -14.504 0.364 1.00 63.30 H new ATOM 0 HB3 GLN A 59 10.530 -14.270 1.337 1.00 63.30 H new ATOM 0 HG2 GLN A 59 9.208 -13.641 3.269 1.00 24.42 H new ATOM 0 HG3 GLN A 59 7.737 -13.605 2.318 1.00 24.42 H new ATOM 0 HE21 GLN A 59 8.306 -15.177 4.717 1.00 43.53 H new ATOM 0 HE22 GLN A 59 8.079 -16.866 4.251 1.00 43.53 H new ATOM 888 N ALA A 60 7.576 -11.901 -0.491 1.00 30.12 N ATOM 889 CA ALA A 60 6.246 -11.355 -0.646 1.00 3.31 C ATOM 890 C ALA A 60 5.209 -12.451 -0.481 1.00 20.33 C ATOM 891 O ALA A 60 5.346 -13.536 -1.046 1.00 10.21 O ATOM 892 CB ALA A 60 6.107 -10.674 -1.996 1.00 15.30 C ATOM 0 H ALA A 60 7.959 -12.333 -1.332 1.00 30.12 H new ATOM 0 HA ALA A 60 6.079 -10.606 0.128 1.00 3.31 H new ATOM 0 HB1 ALA A 60 5.100 -10.268 -2.097 1.00 15.30 H new ATOM 0 HB2 ALA A 60 6.833 -9.865 -2.072 1.00 15.30 H new ATOM 0 HB3 ALA A 60 6.287 -11.399 -2.790 1.00 15.30 H new ATOM 898 N ALA A 61 4.193 -12.174 0.316 1.00 30.02 N ATOM 899 CA ALA A 61 3.101 -13.105 0.522 1.00 71.22 C ATOM 900 C ALA A 61 1.793 -12.434 0.144 1.00 24.11 C ATOM 901 O ALA A 61 1.765 -11.228 -0.063 1.00 12.11 O ATOM 902 CB ALA A 61 3.070 -13.579 1.969 1.00 51.10 C ATOM 0 H ALA A 61 4.102 -11.301 0.836 1.00 30.02 H new ATOM 0 HA ALA A 61 3.247 -13.980 -0.111 1.00 71.22 H new ATOM 0 HB1 ALA A 61 2.244 -14.277 2.106 1.00 51.10 H new ATOM 0 HB2 ALA A 61 4.009 -14.077 2.209 1.00 51.10 H new ATOM 0 HB3 ALA A 61 2.934 -12.723 2.630 1.00 51.10 H new ATOM 908 N ASN A 62 0.718 -13.213 0.058 1.00 63.22 N ATOM 909 CA ASN A 62 -0.605 -12.684 -0.295 1.00 61.03 C ATOM 910 C ASN A 62 -0.575 -12.007 -1.659 1.00 13.33 C ATOM 911 O ASN A 62 -0.210 -10.826 -1.775 1.00 3.45 O ATOM 912 CB ASN A 62 -1.110 -11.679 0.749 1.00 71.34 C ATOM 913 CG ASN A 62 -1.067 -12.215 2.163 1.00 32.23 C ATOM 914 OD1 ASN A 62 0.051 -11.996 2.830 1.00 35.33 O flip ATOM 915 ND2 ASN A 62 -2.027 -12.816 2.649 1.00 74.20 N flip ATOM 0 H ASN A 62 0.733 -14.219 0.228 1.00 63.22 H new ATOM 0 HA ASN A 62 -1.286 -13.534 -0.324 1.00 61.03 H new ATOM 0 HB2 ASN A 62 -0.507 -10.773 0.693 1.00 71.34 H new ATOM 0 HB3 ASN A 62 -2.134 -11.396 0.506 1.00 71.34 H new ATOM 0 HD21 ASN A 62 -2.871 -12.962 2.095 1.00 74.20 H new ATOM 0 HD22 ASN A 62 -1.978 -13.168 3.605 1.00 74.20 H new ATOM 922 N VAL A 63 -0.929 -12.766 -2.689 1.00 41.43 N ATOM 923 CA VAL A 63 -1.020 -12.224 -4.036 1.00 63.34 C ATOM 924 C VAL A 63 -2.364 -11.534 -4.261 1.00 71.24 C ATOM 925 O VAL A 63 -3.414 -12.058 -3.886 1.00 65.03 O ATOM 926 CB VAL A 63 -0.858 -13.324 -5.112 1.00 2.34 C ATOM 927 CG1 VAL A 63 -0.955 -12.733 -6.511 1.00 2.41 C ATOM 928 CG2 VAL A 63 0.456 -14.064 -4.948 1.00 52.24 C ATOM 0 H VAL A 63 -1.157 -13.757 -2.616 1.00 41.43 H new ATOM 0 HA VAL A 63 -0.207 -11.504 -4.131 1.00 63.34 H new ATOM 0 HB VAL A 63 -1.671 -14.037 -4.977 1.00 2.34 H new ATOM 0 HG11 VAL A 63 -0.838 -13.526 -7.250 1.00 2.41 H new ATOM 0 HG12 VAL A 63 -1.928 -12.258 -6.639 1.00 2.41 H new ATOM 0 HG13 VAL A 63 -0.169 -11.991 -6.648 1.00 2.41 H new ATOM 0 HG21 VAL A 63 0.541 -14.830 -5.718 1.00 52.24 H new ATOM 0 HG22 VAL A 63 1.284 -13.361 -5.043 1.00 52.24 H new ATOM 0 HG23 VAL A 63 0.489 -14.533 -3.965 1.00 52.24 H new ATOM 938 N GLN A 64 -2.321 -10.356 -4.863 1.00 52.25 N ATOM 939 CA GLN A 64 -3.522 -9.667 -5.300 1.00 63.34 C ATOM 940 C GLN A 64 -3.305 -9.153 -6.721 1.00 33.31 C ATOM 941 O GLN A 64 -2.323 -8.462 -6.993 1.00 21.41 O ATOM 942 CB GLN A 64 -3.851 -8.519 -4.341 1.00 20.40 C ATOM 943 CG GLN A 64 -5.120 -7.763 -4.696 1.00 51.44 C ATOM 944 CD GLN A 64 -5.364 -6.579 -3.781 1.00 43.35 C ATOM 945 OE1 GLN A 64 -4.427 -5.959 -3.281 1.00 65.24 O ATOM 946 NE2 GLN A 64 -6.625 -6.263 -3.550 1.00 32.12 N ATOM 0 H GLN A 64 -1.456 -9.853 -5.061 1.00 52.25 H new ATOM 0 HA GLN A 64 -4.369 -10.353 -5.296 1.00 63.34 H new ATOM 0 HB2 GLN A 64 -3.949 -8.919 -3.332 1.00 20.40 H new ATOM 0 HB3 GLN A 64 -3.015 -7.820 -4.327 1.00 20.40 H new ATOM 0 HG2 GLN A 64 -5.055 -7.415 -5.727 1.00 51.44 H new ATOM 0 HG3 GLN A 64 -5.971 -8.442 -4.642 1.00 51.44 H new ATOM 0 HE21 GLN A 64 -7.374 -6.803 -3.984 1.00 32.12 H new ATOM 0 HE22 GLN A 64 -6.850 -5.479 -2.937 1.00 32.12 H new ATOM 955 N LYS A 65 -4.197 -9.519 -7.632 1.00 23.12 N ATOM 956 CA LYS A 65 -4.057 -9.141 -9.030 1.00 30.45 C ATOM 957 C LYS A 65 -4.087 -7.627 -9.202 1.00 52.24 C ATOM 958 O LYS A 65 -4.951 -6.941 -8.656 1.00 72.01 O ATOM 959 CB LYS A 65 -5.158 -9.790 -9.875 1.00 23.53 C ATOM 960 CG LYS A 65 -5.035 -9.505 -11.364 1.00 43.31 C ATOM 961 CD LYS A 65 -3.665 -9.899 -11.892 1.00 35.03 C ATOM 962 CE LYS A 65 -3.589 -9.800 -13.411 1.00 42.21 C ATOM 963 NZ LYS A 65 -3.927 -8.436 -13.913 1.00 50.32 N ATOM 0 H LYS A 65 -5.025 -10.078 -7.427 1.00 23.12 H new ATOM 0 HA LYS A 65 -3.088 -9.501 -9.374 1.00 30.45 H new ATOM 0 HB2 LYS A 65 -5.136 -10.868 -9.718 1.00 23.53 H new ATOM 0 HB3 LYS A 65 -6.128 -9.436 -9.525 1.00 23.53 H new ATOM 0 HG2 LYS A 65 -5.807 -10.052 -11.906 1.00 43.31 H new ATOM 0 HG3 LYS A 65 -5.207 -8.445 -11.549 1.00 43.31 H new ATOM 0 HD2 LYS A 65 -2.906 -9.254 -11.448 1.00 35.03 H new ATOM 0 HD3 LYS A 65 -3.437 -10.919 -11.583 1.00 35.03 H new ATOM 0 HE2 LYS A 65 -2.584 -10.066 -13.739 1.00 42.21 H new ATOM 0 HE3 LYS A 65 -4.271 -10.526 -13.854 1.00 42.21 H new ATOM 0 HZ1 LYS A 65 -3.421 -8.259 -14.804 1.00 50.32 H new ATOM 0 HZ2 LYS A 65 -4.952 -8.371 -14.078 1.00 50.32 H new ATOM 0 HZ3 LYS A 65 -3.644 -7.726 -13.207 1.00 50.32 H new ATOM 977 N ALA A 66 -3.119 -7.120 -9.948 1.00 44.13 N ATOM 978 CA ALA A 66 -3.079 -5.715 -10.299 1.00 53.23 C ATOM 979 C ALA A 66 -3.545 -5.541 -11.733 1.00 35.31 C ATOM 980 O ALA A 66 -4.440 -4.710 -11.974 1.00 12.12 O ATOM 981 CB ALA A 66 -1.680 -5.148 -10.118 1.00 1.41 C ATOM 982 OXT ALA A 66 -3.036 -6.272 -12.611 1.00 0.00 O ATOM 0 H ALA A 66 -2.345 -7.668 -10.324 1.00 44.13 H new ATOM 0 HA ALA A 66 -3.746 -5.166 -9.634 1.00 53.23 H new ATOM 0 HB1 ALA A 66 -1.678 -4.092 -10.388 1.00 1.41 H new ATOM 0 HB2 ALA A 66 -1.375 -5.257 -9.077 1.00 1.41 H new ATOM 0 HB3 ALA A 66 -0.983 -5.688 -10.759 1.00 1.41 H new TER 988 ALA A 66