USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 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 Single : A 1 MET CE :methyl 162:sc= -0.0754 (180deg=-0.526) USER MOD Single : A 1 MET N :NH3+ -141:sc= 0.864 (180deg=0.0772) USER MOD Single : A 3 GLN : amide:sc= -0.911 K(o=-0.91,f=-2.1) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= 2.43 (180deg=1.3) USER MOD Single : A 10 ASN : amide:sc= -2.61! X(o=-2.6!,f=-2.5) USER MOD Single : A 13 LYS NZ :NH3+ -127:sc= 0.576 (180deg=-2.21!) USER MOD Single : A 22 ASN : amide:sc= -0.113 K(o=-0.11,f=-2.2!) USER MOD Single : A 29 HIS : no HD1:sc= -0.385 X(o=-0.39,f=-0.071) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.34 K(o=-0.34,f=-1.1) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -49:sc=0.000349 USER MOD Single : A 45 GLN :FLIP amide:sc= -1.86 F(o=-2.7!,f=-1.9) USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.183 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 59 GLN : amide:sc= -0.907 X(o=-0.91,f=-0.83) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.581 F(o=-2.6!,f=-0.58) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 65 LYS NZ :NH3+ -175:sc= 0.917 (180deg=0.839) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.295 -4.353 2.380 1.00 0.35 N ATOM 2 CA MET A 1 1.502 -4.371 1.130 1.00 23.11 C ATOM 3 C MET A 1 2.198 -3.544 0.054 1.00 61.03 C ATOM 4 O MET A 1 2.225 -2.315 0.118 1.00 22.41 O ATOM 5 CB MET A 1 0.092 -3.831 1.379 1.00 11.52 C ATOM 6 CG MET A 1 -0.811 -3.900 0.155 1.00 33.22 C ATOM 7 SD MET A 1 -1.062 -5.588 -0.431 1.00 40.01 S ATOM 8 CE MET A 1 -1.899 -6.318 0.975 1.00 14.22 C ATOM 0 H1 MET A 1 2.267 -5.294 2.822 1.00 0.35 H new ATOM 0 H2 MET A 1 3.280 -4.102 2.162 1.00 0.35 H new ATOM 0 H3 MET A 1 1.895 -3.651 3.035 1.00 0.35 H new ATOM 0 HA MET A 1 1.422 -5.403 0.787 1.00 23.11 H new ATOM 0 HB2 MET A 1 -0.366 -4.396 2.191 1.00 11.52 H new ATOM 0 HB3 MET A 1 0.162 -2.795 1.711 1.00 11.52 H new ATOM 0 HG2 MET A 1 -1.777 -3.456 0.396 1.00 33.22 H new ATOM 0 HG3 MET A 1 -0.376 -3.302 -0.646 1.00 33.22 H new ATOM 0 HE1 MET A 1 -2.399 -7.236 0.665 1.00 14.22 H new ATOM 0 HE2 MET A 1 -1.171 -6.547 1.753 1.00 14.22 H new ATOM 0 HE3 MET A 1 -2.637 -5.616 1.363 1.00 14.22 H new ATOM 20 N GLU A 2 2.765 -4.228 -0.922 1.00 62.34 N ATOM 21 CA GLU A 2 3.522 -3.590 -1.987 1.00 11.41 C ATOM 22 C GLU A 2 2.795 -3.751 -3.316 1.00 43.21 C ATOM 23 O GLU A 2 1.965 -4.649 -3.472 1.00 14.34 O ATOM 24 CB GLU A 2 4.907 -4.233 -2.094 1.00 14.43 C ATOM 25 CG GLU A 2 5.634 -4.370 -0.766 1.00 54.15 C ATOM 26 CD GLU A 2 5.937 -3.037 -0.121 1.00 10.24 C ATOM 27 OE1 GLU A 2 6.856 -2.342 -0.599 1.00 42.15 O ATOM 28 OE2 GLU A 2 5.268 -2.681 0.867 1.00 60.41 O ATOM 0 H GLU A 2 2.715 -5.244 -1.000 1.00 62.34 H new ATOM 0 HA GLU A 2 3.624 -2.530 -1.756 1.00 11.41 H new ATOM 0 HB2 GLU A 2 4.803 -5.221 -2.542 1.00 14.43 H new ATOM 0 HB3 GLU A 2 5.520 -3.639 -2.772 1.00 14.43 H new ATOM 0 HG2 GLU A 2 5.028 -4.968 -0.086 1.00 54.15 H new ATOM 0 HG3 GLU A 2 6.566 -4.913 -0.922 1.00 54.15 H new ATOM 35 N GLN A 3 3.114 -2.895 -4.271 1.00 2.34 N ATOM 36 CA GLN A 3 2.559 -3.005 -5.610 1.00 73.51 C ATOM 37 C GLN A 3 3.686 -2.908 -6.624 1.00 12.14 C ATOM 38 O GLN A 3 4.466 -1.953 -6.607 1.00 4.45 O ATOM 39 CB GLN A 3 1.502 -1.914 -5.854 1.00 32.40 C ATOM 40 CG GLN A 3 0.697 -2.092 -7.144 1.00 63.21 C ATOM 41 CD GLN A 3 1.456 -1.692 -8.401 1.00 64.11 C ATOM 42 OE1 GLN A 3 2.300 -0.797 -8.374 1.00 44.34 O ATOM 43 NE2 GLN A 3 1.168 -2.359 -9.509 1.00 3.52 N ATOM 0 H GLN A 3 3.757 -2.113 -4.144 1.00 2.34 H new ATOM 0 HA GLN A 3 2.063 -3.969 -5.718 1.00 73.51 H new ATOM 0 HB2 GLN A 3 0.813 -1.897 -5.009 1.00 32.40 H new ATOM 0 HB3 GLN A 3 1.998 -0.944 -5.880 1.00 32.40 H new ATOM 0 HG2 GLN A 3 0.393 -3.135 -7.231 1.00 63.21 H new ATOM 0 HG3 GLN A 3 -0.215 -1.499 -7.077 1.00 63.21 H new ATOM 0 HE21 GLN A 3 0.462 -3.095 -9.492 1.00 3.52 H new ATOM 0 HE22 GLN A 3 1.652 -2.137 -10.379 1.00 3.52 H new ATOM 52 N GLY A 4 3.780 -3.893 -7.500 1.00 13.01 N ATOM 53 CA GLY A 4 4.834 -3.888 -8.484 1.00 20.14 C ATOM 54 C GLY A 4 4.567 -4.827 -9.638 1.00 14.43 C ATOM 55 O GLY A 4 3.416 -5.136 -9.953 1.00 34.14 O ATOM 0 H GLY A 4 3.148 -4.692 -7.546 1.00 13.01 H new ATOM 0 HA2 GLY A 4 4.961 -2.876 -8.868 1.00 20.14 H new ATOM 0 HA3 GLY A 4 5.772 -4.167 -8.005 1.00 20.14 H new ATOM 59 N THR A 5 5.636 -5.295 -10.252 1.00 11.40 N ATOM 60 CA THR A 5 5.544 -6.138 -11.427 1.00 13.52 C ATOM 61 C THR A 5 6.458 -7.353 -11.280 1.00 14.13 C ATOM 62 O THR A 5 7.546 -7.255 -10.715 1.00 40.33 O ATOM 63 CB THR A 5 5.934 -5.339 -12.688 1.00 4.24 C ATOM 64 OG1 THR A 5 5.135 -4.150 -12.782 1.00 1.14 O ATOM 65 CG2 THR A 5 5.753 -6.172 -13.946 1.00 74.21 C ATOM 0 H THR A 5 6.591 -5.102 -9.951 1.00 11.40 H new ATOM 0 HA THR A 5 4.514 -6.481 -11.528 1.00 13.52 H new ATOM 0 HB THR A 5 6.987 -5.069 -12.602 1.00 4.24 H new ATOM 0 HG1 THR A 5 5.390 -3.647 -13.584 1.00 1.14 H new ATOM 0 HG21 THR A 5 6.036 -5.581 -14.817 1.00 74.21 H new ATOM 0 HG22 THR A 5 6.384 -7.059 -13.889 1.00 74.21 H new ATOM 0 HG23 THR A 5 4.709 -6.474 -14.036 1.00 74.21 H new ATOM 73 N VAL A 6 6.006 -8.501 -11.763 1.00 13.45 N ATOM 74 CA VAL A 6 6.813 -9.712 -11.714 1.00 24.35 C ATOM 75 C VAL A 6 7.968 -9.604 -12.703 1.00 42.44 C ATOM 76 O VAL A 6 7.750 -9.363 -13.892 1.00 1.22 O ATOM 77 CB VAL A 6 5.970 -10.961 -12.042 1.00 52.31 C ATOM 78 CG1 VAL A 6 6.806 -12.228 -11.909 1.00 71.25 C ATOM 79 CG2 VAL A 6 4.739 -11.022 -11.147 1.00 53.01 C ATOM 0 H VAL A 6 5.088 -8.620 -12.192 1.00 13.45 H new ATOM 0 HA VAL A 6 7.201 -9.817 -10.701 1.00 24.35 H new ATOM 0 HB VAL A 6 5.635 -10.889 -13.077 1.00 52.31 H new ATOM 0 HG11 VAL A 6 6.191 -13.096 -12.145 1.00 71.25 H new ATOM 0 HG12 VAL A 6 7.649 -12.182 -12.599 1.00 71.25 H new ATOM 0 HG13 VAL A 6 7.177 -12.313 -10.888 1.00 71.25 H new ATOM 0 HG21 VAL A 6 4.155 -11.909 -11.391 1.00 53.01 H new ATOM 0 HG22 VAL A 6 5.050 -11.068 -10.103 1.00 53.01 H new ATOM 0 HG23 VAL A 6 4.130 -10.132 -11.305 1.00 53.01 H new ATOM 89 N LYS A 7 9.192 -9.770 -12.214 1.00 51.12 N ATOM 90 CA LYS A 7 10.368 -9.611 -13.060 1.00 35.53 C ATOM 91 C LYS A 7 10.853 -10.952 -13.604 1.00 0.13 C ATOM 92 O LYS A 7 11.215 -11.055 -14.775 1.00 61.45 O ATOM 93 CB LYS A 7 11.491 -8.907 -12.291 1.00 63.02 C ATOM 94 CG LYS A 7 12.770 -8.742 -13.100 1.00 44.43 C ATOM 95 CD LYS A 7 13.694 -7.692 -12.500 1.00 11.24 C ATOM 96 CE LYS A 7 13.055 -6.312 -12.532 1.00 43.44 C ATOM 97 NZ LYS A 7 14.000 -5.240 -12.123 1.00 12.04 N ATOM 0 H LYS A 7 9.395 -10.013 -11.244 1.00 51.12 H new ATOM 0 HA LYS A 7 10.082 -8.992 -13.911 1.00 35.53 H new ATOM 0 HB2 LYS A 7 11.142 -7.924 -11.973 1.00 63.02 H new ATOM 0 HB3 LYS A 7 11.713 -9.474 -11.387 1.00 63.02 H new ATOM 0 HG2 LYS A 7 13.292 -9.697 -13.151 1.00 44.43 H new ATOM 0 HG3 LYS A 7 12.518 -8.461 -14.123 1.00 44.43 H new ATOM 0 HD2 LYS A 7 13.934 -7.960 -11.471 1.00 11.24 H new ATOM 0 HD3 LYS A 7 14.634 -7.673 -13.052 1.00 11.24 H new ATOM 0 HE2 LYS A 7 12.691 -6.107 -13.539 1.00 43.44 H new ATOM 0 HE3 LYS A 7 12.189 -6.300 -11.871 1.00 43.44 H new ATOM 0 HZ1 LYS A 7 13.468 -4.375 -11.899 1.00 12.04 H new ATOM 0 HZ2 LYS A 7 14.531 -5.547 -11.283 1.00 12.04 H new ATOM 0 HZ3 LYS A 7 14.663 -5.047 -12.900 1.00 12.04 H new ATOM 111 N TRP A 8 10.863 -11.974 -12.757 1.00 11.44 N ATOM 112 CA TRP A 8 11.323 -13.297 -13.167 1.00 4.20 C ATOM 113 C TRP A 8 10.788 -14.351 -12.206 1.00 52.45 C ATOM 114 O TRP A 8 10.400 -14.029 -11.088 1.00 72.35 O ATOM 115 CB TRP A 8 12.860 -13.332 -13.213 1.00 22.34 C ATOM 116 CG TRP A 8 13.433 -14.647 -13.664 1.00 12.51 C ATOM 117 CD1 TRP A 8 14.322 -15.431 -12.982 1.00 14.41 C ATOM 118 CD2 TRP A 8 13.144 -15.341 -14.887 1.00 24.45 C ATOM 119 NE1 TRP A 8 14.610 -16.561 -13.709 1.00 15.01 N ATOM 120 CE2 TRP A 8 13.898 -16.530 -14.879 1.00 75.00 C ATOM 121 CE3 TRP A 8 12.324 -15.072 -15.988 1.00 72.52 C ATOM 122 CZ2 TRP A 8 13.856 -17.445 -15.928 1.00 3.53 C ATOM 123 CZ3 TRP A 8 12.281 -15.984 -17.026 1.00 72.14 C ATOM 124 CH2 TRP A 8 13.042 -17.158 -16.989 1.00 33.43 C ATOM 0 H TRP A 8 10.559 -11.914 -11.785 1.00 11.44 H new ATOM 0 HA TRP A 8 10.946 -13.514 -14.166 1.00 4.20 H new ATOM 0 HB2 TRP A 8 13.210 -12.547 -13.883 1.00 22.34 H new ATOM 0 HB3 TRP A 8 13.247 -13.101 -12.221 1.00 22.34 H new ATOM 0 HD1 TRP A 8 14.737 -15.196 -12.013 1.00 14.41 H new ATOM 0 HE1 TRP A 8 15.250 -17.302 -13.424 1.00 15.01 H new ATOM 0 HE3 TRP A 8 11.735 -14.168 -16.026 1.00 72.52 H new ATOM 0 HZ2 TRP A 8 14.446 -18.350 -15.905 1.00 3.53 H new ATOM 0 HZ3 TRP A 8 11.650 -15.787 -17.880 1.00 72.14 H new ATOM 0 HH2 TRP A 8 12.985 -17.851 -17.815 1.00 33.43 H new ATOM 135 N PHE A 9 10.750 -15.599 -12.649 1.00 0.33 N ATOM 136 CA PHE A 9 10.306 -16.696 -11.806 1.00 43.44 C ATOM 137 C PHE A 9 11.151 -17.942 -12.070 1.00 21.52 C ATOM 138 O PHE A 9 11.093 -18.540 -13.143 1.00 61.31 O ATOM 139 CB PHE A 9 8.807 -16.984 -12.024 1.00 75.33 C ATOM 140 CG PHE A 9 8.447 -17.467 -13.408 1.00 20.55 C ATOM 141 CD1 PHE A 9 8.563 -16.631 -14.511 1.00 20.11 C ATOM 142 CD2 PHE A 9 7.985 -18.760 -13.600 1.00 44.33 C ATOM 143 CE1 PHE A 9 8.228 -17.079 -15.774 1.00 24.52 C ATOM 144 CE2 PHE A 9 7.650 -19.211 -14.862 1.00 25.30 C ATOM 145 CZ PHE A 9 7.771 -18.370 -15.950 1.00 30.22 C ATOM 0 H PHE A 9 11.023 -15.877 -13.592 1.00 0.33 H new ATOM 0 HA PHE A 9 10.439 -16.408 -10.763 1.00 43.44 H new ATOM 0 HB2 PHE A 9 8.487 -17.732 -11.299 1.00 75.33 H new ATOM 0 HB3 PHE A 9 8.243 -16.075 -11.814 1.00 75.33 H new ATOM 0 HD1 PHE A 9 8.919 -15.620 -14.380 1.00 20.11 H new ATOM 0 HD2 PHE A 9 7.886 -19.422 -12.753 1.00 44.33 H new ATOM 0 HE1 PHE A 9 8.324 -16.419 -16.624 1.00 24.52 H new ATOM 0 HE2 PHE A 9 7.293 -20.221 -14.997 1.00 25.30 H new ATOM 0 HZ PHE A 9 7.509 -18.721 -16.937 1.00 30.22 H new ATOM 155 N ASN A 10 11.961 -18.320 -11.102 1.00 51.25 N ATOM 156 CA ASN A 10 12.792 -19.500 -11.249 1.00 74.00 C ATOM 157 C ASN A 10 11.977 -20.757 -10.942 1.00 33.42 C ATOM 158 O ASN A 10 11.996 -21.303 -9.835 1.00 5.53 O ATOM 159 CB ASN A 10 14.068 -19.391 -10.393 1.00 45.13 C ATOM 160 CG ASN A 10 13.804 -19.200 -8.912 1.00 14.41 C ATOM 161 OD1 ASN A 10 13.481 -18.100 -8.465 1.00 41.34 O ATOM 162 ND2 ASN A 10 13.994 -20.257 -8.137 1.00 71.24 N ATOM 0 H ASN A 10 12.062 -17.833 -10.212 1.00 51.25 H new ATOM 0 HA ASN A 10 13.127 -19.575 -12.284 1.00 74.00 H new ATOM 0 HB2 ASN A 10 14.664 -20.293 -10.532 1.00 45.13 H new ATOM 0 HB3 ASN A 10 14.666 -18.555 -10.756 1.00 45.13 H new ATOM 0 HD21 ASN A 10 13.873 -20.177 -7.127 1.00 71.24 H new ATOM 0 HD22 ASN A 10 14.261 -21.151 -8.550 1.00 71.24 H new ATOM 169 N ALA A 11 11.231 -21.196 -11.952 1.00 32.22 N ATOM 170 CA ALA A 11 10.348 -22.350 -11.830 1.00 53.22 C ATOM 171 C ALA A 11 11.144 -23.627 -11.604 1.00 53.10 C ATOM 172 O ALA A 11 10.594 -24.639 -11.169 1.00 43.43 O ATOM 173 CB ALA A 11 9.472 -22.482 -13.067 1.00 30.24 C ATOM 0 H ALA A 11 11.222 -20.763 -12.875 1.00 32.22 H new ATOM 0 HA ALA A 11 9.707 -22.194 -10.962 1.00 53.22 H new ATOM 0 HB1 ALA A 11 8.819 -23.348 -12.960 1.00 30.24 H new ATOM 0 HB2 ALA A 11 8.866 -21.583 -13.182 1.00 30.24 H new ATOM 0 HB3 ALA A 11 10.102 -22.610 -13.947 1.00 30.24 H new ATOM 179 N GLU A 12 12.439 -23.559 -11.896 1.00 30.42 N ATOM 180 CA GLU A 12 13.356 -24.674 -11.684 1.00 34.55 C ATOM 181 C GLU A 12 13.341 -25.128 -10.224 1.00 24.32 C ATOM 182 O GLU A 12 13.554 -26.301 -9.926 1.00 23.24 O ATOM 183 CB GLU A 12 14.771 -24.256 -12.103 1.00 52.40 C ATOM 184 CG GLU A 12 15.820 -25.349 -11.967 1.00 42.12 C ATOM 185 CD GLU A 12 15.493 -26.578 -12.782 1.00 12.23 C ATOM 186 OE1 GLU A 12 15.393 -26.468 -14.019 1.00 33.12 O ATOM 187 OE2 GLU A 12 15.346 -27.666 -12.187 1.00 2.54 O ATOM 0 H GLU A 12 12.883 -22.728 -12.287 1.00 30.42 H new ATOM 0 HA GLU A 12 13.032 -25.517 -12.295 1.00 34.55 H new ATOM 0 HB2 GLU A 12 14.745 -23.922 -13.140 1.00 52.40 H new ATOM 0 HB3 GLU A 12 15.076 -23.400 -11.501 1.00 52.40 H new ATOM 0 HG2 GLU A 12 16.788 -24.958 -12.280 1.00 42.12 H new ATOM 0 HG3 GLU A 12 15.913 -25.629 -10.918 1.00 42.12 H new ATOM 194 N LYS A 13 13.102 -24.191 -9.315 1.00 20.42 N ATOM 195 CA LYS A 13 13.003 -24.520 -7.900 1.00 71.13 C ATOM 196 C LYS A 13 11.692 -24.023 -7.305 1.00 32.35 C ATOM 197 O LYS A 13 11.429 -24.210 -6.118 1.00 64.55 O ATOM 198 CB LYS A 13 14.200 -23.958 -7.133 1.00 15.32 C ATOM 199 CG LYS A 13 15.483 -24.730 -7.395 1.00 14.20 C ATOM 200 CD LYS A 13 15.381 -26.154 -6.869 1.00 30.11 C ATOM 201 CE LYS A 13 16.414 -27.068 -7.506 1.00 73.34 C ATOM 202 NZ LYS A 13 16.138 -27.288 -8.951 1.00 34.32 N ATOM 0 H LYS A 13 12.974 -23.202 -9.531 1.00 20.42 H new ATOM 0 HA LYS A 13 13.015 -25.606 -7.806 1.00 71.13 H new ATOM 0 HB2 LYS A 13 14.346 -22.914 -7.411 1.00 15.32 H new ATOM 0 HB3 LYS A 13 13.982 -23.976 -6.065 1.00 15.32 H new ATOM 0 HG2 LYS A 13 15.688 -24.748 -8.465 1.00 14.20 H new ATOM 0 HG3 LYS A 13 16.321 -24.222 -6.918 1.00 14.20 H new ATOM 0 HD2 LYS A 13 15.516 -26.152 -5.787 1.00 30.11 H new ATOM 0 HD3 LYS A 13 14.382 -26.543 -7.065 1.00 30.11 H new ATOM 0 HE2 LYS A 13 17.407 -26.634 -7.387 1.00 73.34 H new ATOM 0 HE3 LYS A 13 16.421 -28.026 -6.987 1.00 73.34 H new ATOM 0 HZ1 LYS A 13 16.109 -28.309 -9.147 1.00 34.32 H new ATOM 0 HZ2 LYS A 13 15.222 -26.861 -9.198 1.00 34.32 H new ATOM 0 HZ3 LYS A 13 16.890 -26.848 -9.519 1.00 34.32 H new ATOM 216 N GLY A 14 10.870 -23.400 -8.135 1.00 21.24 N ATOM 217 CA GLY A 14 9.548 -22.995 -7.700 1.00 43.52 C ATOM 218 C GLY A 14 9.550 -21.691 -6.930 1.00 3.45 C ATOM 219 O GLY A 14 8.858 -21.558 -5.919 1.00 32.21 O ATOM 0 H GLY A 14 11.094 -23.167 -9.103 1.00 21.24 H new ATOM 0 HA2 GLY A 14 8.900 -22.895 -8.571 1.00 43.52 H new ATOM 0 HA3 GLY A 14 9.122 -23.779 -7.074 1.00 43.52 H new ATOM 223 N PHE A 15 10.313 -20.722 -7.412 1.00 5.33 N ATOM 224 CA PHE A 15 10.368 -19.412 -6.784 1.00 1.42 C ATOM 225 C PHE A 15 10.335 -18.338 -7.853 1.00 44.34 C ATOM 226 O PHE A 15 10.140 -18.635 -9.031 1.00 61.14 O ATOM 227 CB PHE A 15 11.639 -19.257 -5.940 1.00 23.15 C ATOM 228 CG PHE A 15 11.710 -20.181 -4.760 1.00 4.32 C ATOM 229 CD1 PHE A 15 11.006 -19.899 -3.602 1.00 54.13 C ATOM 230 CD2 PHE A 15 12.486 -21.327 -4.807 1.00 43.13 C ATOM 231 CE1 PHE A 15 11.072 -20.743 -2.513 1.00 51.04 C ATOM 232 CE2 PHE A 15 12.556 -22.176 -3.720 1.00 32.40 C ATOM 233 CZ PHE A 15 11.848 -21.884 -2.573 1.00 14.14 C ATOM 0 H PHE A 15 10.904 -20.819 -8.238 1.00 5.33 H new ATOM 0 HA PHE A 15 9.505 -19.309 -6.126 1.00 1.42 H new ATOM 0 HB2 PHE A 15 12.507 -19.430 -6.576 1.00 23.15 H new ATOM 0 HB3 PHE A 15 11.703 -18.228 -5.586 1.00 23.15 H new ATOM 0 HD1 PHE A 15 10.398 -19.008 -3.551 1.00 54.13 H new ATOM 0 HD2 PHE A 15 13.042 -21.559 -5.703 1.00 43.13 H new ATOM 0 HE1 PHE A 15 10.518 -20.512 -1.615 1.00 51.04 H new ATOM 0 HE2 PHE A 15 13.164 -23.067 -3.768 1.00 32.40 H new ATOM 0 HZ PHE A 15 11.900 -22.547 -1.722 1.00 14.14 H new ATOM 243 N GLY A 16 10.508 -17.096 -7.445 1.00 11.01 N ATOM 244 CA GLY A 16 10.624 -16.017 -8.398 1.00 44.35 C ATOM 245 C GLY A 16 11.006 -14.718 -7.733 1.00 31.04 C ATOM 246 O GLY A 16 11.112 -14.650 -6.507 1.00 14.43 O ATOM 0 H GLY A 16 10.571 -16.813 -6.467 1.00 11.01 H new ATOM 0 HA2 GLY A 16 11.371 -16.274 -9.148 1.00 44.35 H new ATOM 0 HA3 GLY A 16 9.676 -15.892 -8.922 1.00 44.35 H new ATOM 250 N PHE A 17 11.213 -13.690 -8.535 1.00 34.43 N ATOM 251 CA PHE A 17 11.521 -12.373 -8.018 1.00 23.33 C ATOM 252 C PHE A 17 10.481 -11.377 -8.503 1.00 72.20 C ATOM 253 O PHE A 17 10.151 -11.331 -9.695 1.00 53.40 O ATOM 254 CB PHE A 17 12.912 -11.923 -8.476 1.00 25.13 C ATOM 255 CG PHE A 17 14.028 -12.824 -8.029 1.00 75.02 C ATOM 256 CD1 PHE A 17 14.610 -12.660 -6.783 1.00 22.34 C ATOM 257 CD2 PHE A 17 14.495 -13.835 -8.856 1.00 72.33 C ATOM 258 CE1 PHE A 17 15.637 -13.486 -6.370 1.00 11.42 C ATOM 259 CE2 PHE A 17 15.522 -14.664 -8.447 1.00 43.34 C ATOM 260 CZ PHE A 17 16.094 -14.490 -7.203 1.00 12.43 C ATOM 0 H PHE A 17 11.173 -13.744 -9.553 1.00 34.43 H new ATOM 0 HA PHE A 17 11.509 -12.417 -6.929 1.00 23.33 H new ATOM 0 HB2 PHE A 17 12.922 -11.863 -9.564 1.00 25.13 H new ATOM 0 HB3 PHE A 17 13.099 -10.917 -8.099 1.00 25.13 H new ATOM 0 HD1 PHE A 17 14.257 -11.878 -6.127 1.00 22.34 H new ATOM 0 HD2 PHE A 17 14.051 -13.976 -9.830 1.00 72.33 H new ATOM 0 HE1 PHE A 17 16.083 -13.347 -5.396 1.00 11.42 H new ATOM 0 HE2 PHE A 17 15.877 -15.447 -9.100 1.00 43.34 H new ATOM 0 HZ PHE A 17 16.897 -15.137 -6.881 1.00 12.43 H new ATOM 270 N ILE A 18 9.985 -10.571 -7.586 1.00 54.34 N ATOM 271 CA ILE A 18 9.028 -9.536 -7.921 1.00 44.04 C ATOM 272 C ILE A 18 9.664 -8.173 -7.721 1.00 1.33 C ATOM 273 O ILE A 18 10.472 -7.982 -6.805 1.00 42.31 O ATOM 274 CB ILE A 18 7.741 -9.626 -7.070 1.00 13.52 C ATOM 275 CG1 ILE A 18 7.137 -11.026 -7.161 1.00 72.04 C ATOM 276 CG2 ILE A 18 6.724 -8.589 -7.531 1.00 71.12 C ATOM 277 CD1 ILE A 18 5.851 -11.187 -6.372 1.00 14.24 C ATOM 0 H ILE A 18 10.231 -10.614 -6.597 1.00 54.34 H new ATOM 0 HA ILE A 18 8.746 -9.680 -8.964 1.00 44.04 H new ATOM 0 HB ILE A 18 8.003 -9.424 -6.031 1.00 13.52 H new ATOM 0 HG12 ILE A 18 6.943 -11.261 -8.207 1.00 72.04 H new ATOM 0 HG13 ILE A 18 7.867 -11.751 -6.801 1.00 72.04 H new ATOM 0 HG21 ILE A 18 5.824 -8.666 -6.921 1.00 71.12 H new ATOM 0 HG22 ILE A 18 7.149 -7.591 -7.426 1.00 71.12 H new ATOM 0 HG23 ILE A 18 6.471 -8.767 -8.576 1.00 71.12 H new ATOM 0 HD11 ILE A 18 5.481 -12.206 -6.484 1.00 14.24 H new ATOM 0 HD12 ILE A 18 6.043 -10.984 -5.318 1.00 14.24 H new ATOM 0 HD13 ILE A 18 5.104 -10.487 -6.746 1.00 14.24 H new ATOM 289 N GLU A 19 9.315 -7.242 -8.586 1.00 2.45 N ATOM 290 CA GLU A 19 9.828 -5.896 -8.506 1.00 5.33 C ATOM 291 C GLU A 19 8.788 -4.978 -7.879 1.00 33.31 C ATOM 292 O GLU A 19 7.701 -4.797 -8.422 1.00 4.43 O ATOM 293 CB GLU A 19 10.193 -5.417 -9.914 1.00 24.30 C ATOM 294 CG GLU A 19 10.579 -3.951 -10.004 1.00 21.23 C ATOM 295 CD GLU A 19 11.093 -3.582 -11.378 1.00 12.23 C ATOM 296 OE1 GLU A 19 10.295 -3.572 -12.335 1.00 50.02 O ATOM 297 OE2 GLU A 19 12.306 -3.322 -11.511 1.00 12.44 O ATOM 0 H GLU A 19 8.670 -7.400 -9.360 1.00 2.45 H new ATOM 0 HA GLU A 19 10.719 -5.877 -7.879 1.00 5.33 H new ATOM 0 HB2 GLU A 19 11.021 -6.020 -10.285 1.00 24.30 H new ATOM 0 HB3 GLU A 19 9.346 -5.597 -10.576 1.00 24.30 H new ATOM 0 HG2 GLU A 19 9.714 -3.333 -9.763 1.00 21.23 H new ATOM 0 HG3 GLU A 19 11.345 -3.732 -9.260 1.00 21.23 H new ATOM 304 N ARG A 20 9.126 -4.412 -6.732 1.00 24.13 N ATOM 305 CA ARG A 20 8.270 -3.438 -6.080 1.00 23.12 C ATOM 306 C ARG A 20 8.897 -2.062 -6.236 1.00 21.43 C ATOM 307 O ARG A 20 9.919 -1.918 -6.909 1.00 42.13 O ATOM 308 CB ARG A 20 8.069 -3.775 -4.594 1.00 52.31 C ATOM 309 CG ARG A 20 9.341 -3.706 -3.765 1.00 71.22 C ATOM 310 CD ARG A 20 9.065 -3.900 -2.283 1.00 73.54 C ATOM 311 NE ARG A 20 10.294 -3.830 -1.490 1.00 3.22 N ATOM 312 CZ ARG A 20 10.349 -3.401 -0.225 1.00 53.14 C ATOM 313 NH1 ARG A 20 9.261 -2.940 0.381 1.00 5.12 N ATOM 314 NH2 ARG A 20 11.503 -3.407 0.428 1.00 70.11 N ATOM 0 H ARG A 20 9.992 -4.613 -6.232 1.00 24.13 H new ATOM 0 HA ARG A 20 7.286 -3.455 -6.549 1.00 23.12 H new ATOM 0 HB2 ARG A 20 7.336 -3.088 -4.173 1.00 52.31 H new ATOM 0 HB3 ARG A 20 7.649 -4.778 -4.513 1.00 52.31 H new ATOM 0 HG2 ARG A 20 10.039 -4.470 -4.107 1.00 71.22 H new ATOM 0 HG3 ARG A 20 9.824 -2.741 -3.921 1.00 71.22 H new ATOM 0 HD2 ARG A 20 8.366 -3.137 -1.940 1.00 73.54 H new ATOM 0 HD3 ARG A 20 8.585 -4.866 -2.126 1.00 73.54 H new ATOM 0 HE ARG A 20 11.164 -4.128 -1.931 1.00 3.22 H new ATOM 0 HH11 ARG A 20 8.372 -2.911 -0.119 1.00 5.12 H new ATOM 0 HH12 ARG A 20 9.314 -2.615 1.346 1.00 5.12 H new ATOM 0 HH21 ARG A 20 12.349 -3.739 -0.035 1.00 70.11 H new ATOM 0 HH22 ARG A 20 11.545 -3.080 1.393 1.00 70.11 H new ATOM 328 N GLU A 21 8.308 -1.059 -5.613 1.00 65.25 N ATOM 329 CA GLU A 21 8.801 0.298 -5.752 1.00 44.00 C ATOM 330 C GLU A 21 10.182 0.451 -5.111 1.00 3.22 C ATOM 331 O GLU A 21 11.093 1.017 -5.713 1.00 61.34 O ATOM 332 CB GLU A 21 7.810 1.287 -5.141 1.00 12.14 C ATOM 333 CG GLU A 21 8.186 2.740 -5.374 1.00 31.21 C ATOM 334 CD GLU A 21 7.097 3.702 -4.957 1.00 1.53 C ATOM 335 OE1 GLU A 21 6.238 4.029 -5.802 1.00 2.51 O ATOM 336 OE2 GLU A 21 7.107 4.158 -3.794 1.00 2.24 O ATOM 0 H GLU A 21 7.492 -1.157 -5.009 1.00 65.25 H new ATOM 0 HA GLU A 21 8.901 0.517 -6.815 1.00 44.00 H new ATOM 0 HB2 GLU A 21 6.820 1.104 -5.560 1.00 12.14 H new ATOM 0 HB3 GLU A 21 7.741 1.105 -4.069 1.00 12.14 H new ATOM 0 HG2 GLU A 21 9.097 2.968 -4.821 1.00 31.21 H new ATOM 0 HG3 GLU A 21 8.410 2.888 -6.431 1.00 31.21 H new ATOM 343 N ASN A 22 10.346 -0.084 -3.908 1.00 52.43 N ATOM 344 CA ASN A 22 11.593 0.094 -3.164 1.00 5.52 C ATOM 345 C ASN A 22 12.547 -1.089 -3.328 1.00 12.43 C ATOM 346 O ASN A 22 13.470 -1.256 -2.533 1.00 21.23 O ATOM 347 CB ASN A 22 11.312 0.308 -1.673 1.00 22.21 C ATOM 348 CG ASN A 22 10.586 1.608 -1.378 1.00 64.42 C ATOM 349 OD1 ASN A 22 9.736 2.055 -2.146 1.00 14.01 O ATOM 350 ND2 ASN A 22 10.940 2.240 -0.271 1.00 71.22 N ATOM 0 H ASN A 22 9.640 -0.641 -3.427 1.00 52.43 H new ATOM 0 HA ASN A 22 12.074 0.978 -3.582 1.00 5.52 H new ATOM 0 HB2 ASN A 22 10.717 -0.525 -1.300 1.00 22.21 H new ATOM 0 HB3 ASN A 22 12.255 0.295 -1.127 1.00 22.21 H new ATOM 0 HD21 ASN A 22 10.504 3.130 -0.030 1.00 71.22 H new ATOM 0 HD22 ASN A 22 11.649 1.837 0.341 1.00 71.22 H new ATOM 357 N GLY A 23 12.350 -1.906 -4.353 1.00 31.14 N ATOM 358 CA GLY A 23 13.257 -3.021 -4.562 1.00 65.24 C ATOM 359 C GLY A 23 12.739 -4.050 -5.540 1.00 62.04 C ATOM 360 O GLY A 23 11.570 -4.421 -5.507 1.00 70.30 O ATOM 0 H GLY A 23 11.594 -1.822 -5.033 1.00 31.14 H new ATOM 0 HA2 GLY A 23 14.212 -2.639 -4.922 1.00 65.24 H new ATOM 0 HA3 GLY A 23 13.449 -3.506 -3.605 1.00 65.24 H new ATOM 364 N ASP A 24 13.619 -4.524 -6.400 1.00 12.11 N ATOM 365 CA ASP A 24 13.269 -5.536 -7.386 1.00 24.23 C ATOM 366 C ASP A 24 14.037 -6.822 -7.109 1.00 50.32 C ATOM 367 O ASP A 24 14.762 -7.335 -7.960 1.00 12.03 O ATOM 368 CB ASP A 24 13.548 -5.023 -8.806 1.00 64.31 C ATOM 369 CG ASP A 24 14.986 -4.595 -9.035 1.00 63.14 C ATOM 370 OD1 ASP A 24 15.478 -3.708 -8.305 1.00 12.53 O ATOM 371 OD2 ASP A 24 15.623 -5.128 -9.969 1.00 44.02 O ATOM 0 H ASP A 24 14.593 -4.223 -6.438 1.00 12.11 H new ATOM 0 HA ASP A 24 12.203 -5.749 -7.310 1.00 24.23 H new ATOM 0 HB2 ASP A 24 13.294 -5.806 -9.521 1.00 64.31 H new ATOM 0 HB3 ASP A 24 12.891 -4.178 -9.012 1.00 64.31 H new ATOM 376 N ASP A 25 13.846 -7.349 -5.909 1.00 10.22 N ATOM 377 CA ASP A 25 14.587 -8.518 -5.449 1.00 11.32 C ATOM 378 C ASP A 25 13.746 -9.281 -4.423 1.00 30.51 C ATOM 379 O ASP A 25 14.264 -9.934 -3.521 1.00 43.22 O ATOM 380 CB ASP A 25 15.921 -8.059 -4.839 1.00 22.13 C ATOM 381 CG ASP A 25 16.869 -9.200 -4.511 1.00 15.11 C ATOM 382 OD1 ASP A 25 17.449 -9.793 -5.446 1.00 11.24 O ATOM 383 OD2 ASP A 25 17.072 -9.482 -3.312 1.00 10.44 O ATOM 0 H ASP A 25 13.179 -6.983 -5.230 1.00 10.22 H new ATOM 0 HA ASP A 25 14.798 -9.186 -6.284 1.00 11.32 H new ATOM 0 HB2 ASP A 25 16.413 -7.379 -5.534 1.00 22.13 H new ATOM 0 HB3 ASP A 25 15.719 -7.494 -3.929 1.00 22.13 H new ATOM 388 N VAL A 26 12.429 -9.203 -4.581 1.00 25.32 N ATOM 389 CA VAL A 26 11.513 -9.818 -3.627 1.00 31.11 C ATOM 390 C VAL A 26 11.257 -11.278 -3.990 1.00 51.51 C ATOM 391 O VAL A 26 10.765 -11.578 -5.079 1.00 21.41 O ATOM 392 CB VAL A 26 10.167 -9.061 -3.563 1.00 53.30 C ATOM 393 CG1 VAL A 26 9.249 -9.673 -2.511 1.00 62.10 C ATOM 394 CG2 VAL A 26 10.399 -7.583 -3.282 1.00 3.12 C ATOM 0 H VAL A 26 11.973 -8.722 -5.357 1.00 25.32 H new ATOM 0 HA VAL A 26 11.986 -9.766 -2.647 1.00 31.11 H new ATOM 0 HB VAL A 26 9.677 -9.154 -4.532 1.00 53.30 H new ATOM 0 HG11 VAL A 26 8.308 -9.123 -2.485 1.00 62.10 H new ATOM 0 HG12 VAL A 26 9.053 -10.716 -2.761 1.00 62.10 H new ATOM 0 HG13 VAL A 26 9.728 -9.618 -1.534 1.00 62.10 H new ATOM 0 HG21 VAL A 26 9.440 -7.066 -3.240 1.00 3.12 H new ATOM 0 HG22 VAL A 26 10.914 -7.470 -2.328 1.00 3.12 H new ATOM 0 HG23 VAL A 26 11.009 -7.153 -4.076 1.00 3.12 H new ATOM 404 N PHE A 27 11.597 -12.174 -3.073 1.00 73.04 N ATOM 405 CA PHE A 27 11.434 -13.606 -3.296 1.00 43.44 C ATOM 406 C PHE A 27 9.966 -14.011 -3.212 1.00 24.13 C ATOM 407 O PHE A 27 9.361 -13.966 -2.142 1.00 55.22 O ATOM 408 CB PHE A 27 12.232 -14.407 -2.261 1.00 71.14 C ATOM 409 CG PHE A 27 13.721 -14.211 -2.333 1.00 11.44 C ATOM 410 CD1 PHE A 27 14.336 -13.180 -1.639 1.00 53.21 C ATOM 411 CD2 PHE A 27 14.507 -15.067 -3.087 1.00 52.44 C ATOM 412 CE1 PHE A 27 15.705 -13.007 -1.696 1.00 65.14 C ATOM 413 CE2 PHE A 27 15.877 -14.897 -3.148 1.00 52.42 C ATOM 414 CZ PHE A 27 16.475 -13.867 -2.452 1.00 4.35 C ATOM 0 H PHE A 27 11.989 -11.933 -2.163 1.00 73.04 H new ATOM 0 HA PHE A 27 11.808 -13.825 -4.296 1.00 43.44 H new ATOM 0 HB2 PHE A 27 11.890 -14.130 -1.264 1.00 71.14 H new ATOM 0 HB3 PHE A 27 12.011 -15.466 -2.391 1.00 71.14 H new ATOM 0 HD1 PHE A 27 13.737 -12.504 -1.047 1.00 53.21 H new ATOM 0 HD2 PHE A 27 14.044 -15.876 -3.633 1.00 52.44 H new ATOM 0 HE1 PHE A 27 16.172 -12.200 -1.150 1.00 65.14 H new ATOM 0 HE2 PHE A 27 16.479 -15.570 -3.740 1.00 52.42 H new ATOM 0 HZ PHE A 27 17.546 -13.734 -2.499 1.00 4.35 H new ATOM 424 N VAL A 28 9.388 -14.406 -4.332 1.00 31.22 N ATOM 425 CA VAL A 28 8.020 -14.889 -4.327 1.00 40.03 C ATOM 426 C VAL A 28 7.997 -16.412 -4.317 1.00 72.21 C ATOM 427 O VAL A 28 8.804 -17.068 -4.981 1.00 5.13 O ATOM 428 CB VAL A 28 7.186 -14.350 -5.518 1.00 25.44 C ATOM 429 CG1 VAL A 28 7.719 -14.847 -6.853 1.00 13.51 C ATOM 430 CG2 VAL A 28 5.717 -14.722 -5.357 1.00 55.00 C ATOM 0 H VAL A 28 9.839 -14.402 -5.247 1.00 31.22 H new ATOM 0 HA VAL A 28 7.556 -14.509 -3.417 1.00 40.03 H new ATOM 0 HB VAL A 28 7.276 -13.264 -5.513 1.00 25.44 H new ATOM 0 HG11 VAL A 28 7.107 -14.447 -7.661 1.00 13.51 H new ATOM 0 HG12 VAL A 28 8.749 -14.515 -6.980 1.00 13.51 H new ATOM 0 HG13 VAL A 28 7.683 -15.936 -6.876 1.00 13.51 H new ATOM 0 HG21 VAL A 28 5.149 -14.335 -6.203 1.00 55.00 H new ATOM 0 HG22 VAL A 28 5.618 -15.807 -5.320 1.00 55.00 H new ATOM 0 HG23 VAL A 28 5.332 -14.291 -4.433 1.00 55.00 H new ATOM 440 N HIS A 29 7.089 -16.961 -3.527 1.00 4.00 N ATOM 441 CA HIS A 29 6.912 -18.400 -3.432 1.00 35.22 C ATOM 442 C HIS A 29 5.454 -18.747 -3.703 1.00 43.14 C ATOM 443 O HIS A 29 4.564 -17.950 -3.412 1.00 20.33 O ATOM 444 CB HIS A 29 7.365 -18.925 -2.053 1.00 62.11 C ATOM 445 CG HIS A 29 6.872 -18.124 -0.877 1.00 22.42 C ATOM 446 ND1 HIS A 29 7.716 -17.452 -0.018 1.00 72.21 N ATOM 447 CD2 HIS A 29 5.619 -17.899 -0.416 1.00 23.21 C ATOM 448 CE1 HIS A 29 7.003 -16.844 0.911 1.00 44.32 C ATOM 449 NE2 HIS A 29 5.731 -17.101 0.692 1.00 44.21 N ATOM 0 H HIS A 29 6.456 -16.423 -2.935 1.00 4.00 H new ATOM 0 HA HIS A 29 7.537 -18.887 -4.181 1.00 35.22 H new ATOM 0 HB2 HIS A 29 7.023 -19.954 -1.942 1.00 62.11 H new ATOM 0 HB3 HIS A 29 8.455 -18.946 -2.028 1.00 62.11 H new ATOM 0 HD2 HIS A 29 4.702 -18.278 -0.842 1.00 23.21 H new ATOM 0 HE1 HIS A 29 7.396 -16.239 1.714 1.00 44.32 H new ATOM 0 HE2 HIS A 29 4.953 -16.761 1.257 1.00 44.21 H new ATOM 458 N PHE A 30 5.212 -19.933 -4.255 1.00 44.14 N ATOM 459 CA PHE A 30 3.861 -20.337 -4.653 1.00 14.31 C ATOM 460 C PHE A 30 2.923 -20.472 -3.452 1.00 13.32 C ATOM 461 O PHE A 30 1.705 -20.520 -3.609 1.00 25.20 O ATOM 462 CB PHE A 30 3.904 -21.644 -5.447 1.00 4.41 C ATOM 463 CG PHE A 30 4.544 -21.496 -6.800 1.00 13.52 C ATOM 464 CD1 PHE A 30 3.927 -20.749 -7.789 1.00 33.44 C ATOM 465 CD2 PHE A 30 5.763 -22.091 -7.080 1.00 44.30 C ATOM 466 CE1 PHE A 30 4.511 -20.600 -9.031 1.00 44.44 C ATOM 467 CE2 PHE A 30 6.353 -21.942 -8.321 1.00 41.05 C ATOM 468 CZ PHE A 30 5.726 -21.195 -9.297 1.00 61.02 C ATOM 0 H PHE A 30 5.931 -20.633 -4.438 1.00 44.14 H new ATOM 0 HA PHE A 30 3.462 -19.547 -5.290 1.00 14.31 H new ATOM 0 HB2 PHE A 30 4.451 -22.392 -4.873 1.00 4.41 H new ATOM 0 HB3 PHE A 30 2.888 -22.019 -5.572 1.00 4.41 H new ATOM 0 HD1 PHE A 30 2.977 -20.277 -7.586 1.00 33.44 H new ATOM 0 HD2 PHE A 30 6.258 -22.678 -6.320 1.00 44.30 H new ATOM 0 HE1 PHE A 30 4.016 -20.017 -9.794 1.00 44.44 H new ATOM 0 HE2 PHE A 30 7.304 -22.410 -8.527 1.00 41.05 H new ATOM 0 HZ PHE A 30 6.186 -21.077 -10.267 1.00 61.02 H new ATOM 478 N SER A 31 3.491 -20.513 -2.254 1.00 52.51 N ATOM 479 CA SER A 31 2.701 -20.543 -1.028 1.00 52.11 C ATOM 480 C SER A 31 2.015 -19.194 -0.783 1.00 34.45 C ATOM 481 O SER A 31 1.262 -19.032 0.174 1.00 51.31 O ATOM 482 CB SER A 31 3.605 -20.889 0.153 1.00 21.32 C ATOM 483 OG SER A 31 4.422 -22.006 -0.152 1.00 62.22 O ATOM 0 H SER A 31 4.500 -20.526 -2.104 1.00 52.51 H new ATOM 0 HA SER A 31 1.927 -21.303 -1.133 1.00 52.11 H new ATOM 0 HB2 SER A 31 4.231 -20.032 0.402 1.00 21.32 H new ATOM 0 HB3 SER A 31 2.997 -21.106 1.031 1.00 21.32 H new ATOM 0 HG SER A 31 4.995 -22.211 0.616 1.00 62.22 H new ATOM 489 N ALA A 32 2.296 -18.227 -1.649 1.00 22.22 N ATOM 490 CA ALA A 32 1.708 -16.901 -1.535 1.00 41.22 C ATOM 491 C ALA A 32 0.795 -16.606 -2.717 1.00 23.25 C ATOM 492 O ALA A 32 0.361 -15.473 -2.909 1.00 60.13 O ATOM 493 CB ALA A 32 2.802 -15.851 -1.442 1.00 34.45 C ATOM 0 H ALA A 32 2.930 -18.339 -2.440 1.00 22.22 H new ATOM 0 HA ALA A 32 1.107 -16.871 -0.626 1.00 41.22 H new ATOM 0 HB1 ALA A 32 2.351 -14.862 -1.357 1.00 34.45 H new ATOM 0 HB2 ALA A 32 3.419 -16.045 -0.565 1.00 34.45 H new ATOM 0 HB3 ALA A 32 3.422 -15.891 -2.338 1.00 34.45 H new ATOM 499 N ILE A 33 0.499 -17.627 -3.505 1.00 40.24 N ATOM 500 CA ILE A 33 -0.335 -17.450 -4.683 1.00 45.20 C ATOM 501 C ILE A 33 -1.809 -17.598 -4.322 1.00 1.03 C ATOM 502 O ILE A 33 -2.189 -18.515 -3.589 1.00 71.21 O ATOM 503 CB ILE A 33 0.034 -18.459 -5.795 1.00 63.43 C ATOM 504 CG1 ILE A 33 1.509 -18.315 -6.188 1.00 34.04 C ATOM 505 CG2 ILE A 33 -0.860 -18.275 -7.018 1.00 64.14 C ATOM 506 CD1 ILE A 33 1.880 -16.942 -6.706 1.00 54.15 C ATOM 0 H ILE A 33 0.822 -18.582 -3.352 1.00 40.24 H new ATOM 0 HA ILE A 33 -0.157 -16.444 -5.061 1.00 45.20 H new ATOM 0 HB ILE A 33 -0.125 -19.463 -5.403 1.00 63.43 H new ATOM 0 HG12 ILE A 33 2.129 -18.544 -5.321 1.00 34.04 H new ATOM 0 HG13 ILE A 33 1.744 -19.056 -6.952 1.00 34.04 H new ATOM 0 HG21 ILE A 33 -0.580 -18.997 -7.785 1.00 64.14 H new ATOM 0 HG22 ILE A 33 -1.901 -18.432 -6.735 1.00 64.14 H new ATOM 0 HG23 ILE A 33 -0.739 -17.265 -7.409 1.00 64.14 H new ATOM 0 HD11 ILE A 33 2.939 -16.924 -6.962 1.00 54.15 H new ATOM 0 HD12 ILE A 33 1.289 -16.716 -7.593 1.00 54.15 H new ATOM 0 HD13 ILE A 33 1.679 -16.196 -5.937 1.00 54.15 H new ATOM 518 N GLN A 34 -2.628 -16.676 -4.820 1.00 44.45 N ATOM 519 CA GLN A 34 -4.066 -16.713 -4.582 1.00 15.10 C ATOM 520 C GLN A 34 -4.739 -17.702 -5.532 1.00 51.14 C ATOM 521 O GLN A 34 -4.068 -18.391 -6.301 1.00 72.23 O ATOM 522 CB GLN A 34 -4.679 -15.323 -4.785 1.00 40.04 C ATOM 523 CG GLN A 34 -4.602 -14.830 -6.226 1.00 52.21 C ATOM 524 CD GLN A 34 -5.451 -13.599 -6.476 1.00 31.40 C ATOM 525 OE1 GLN A 34 -6.474 -13.391 -5.825 1.00 34.02 O ATOM 526 NE2 GLN A 34 -5.042 -12.786 -7.435 1.00 72.11 N ATOM 0 H GLN A 34 -2.318 -15.891 -5.393 1.00 44.45 H new ATOM 0 HA GLN A 34 -4.229 -17.033 -3.553 1.00 15.10 H new ATOM 0 HB2 GLN A 34 -5.723 -15.346 -4.472 1.00 40.04 H new ATOM 0 HB3 GLN A 34 -4.168 -14.611 -4.138 1.00 40.04 H new ATOM 0 HG2 GLN A 34 -3.564 -14.605 -6.473 1.00 52.21 H new ATOM 0 HG3 GLN A 34 -4.923 -15.628 -6.895 1.00 52.21 H new ATOM 0 HE21 GLN A 34 -4.187 -12.995 -7.951 1.00 72.11 H new ATOM 0 HE22 GLN A 34 -5.581 -11.949 -7.659 1.00 72.11 H new ATOM 535 N GLY A 35 -6.061 -17.770 -5.474 1.00 71.32 N ATOM 536 CA GLY A 35 -6.793 -18.598 -6.407 1.00 1.11 C ATOM 537 C GLY A 35 -6.875 -17.958 -7.778 1.00 71.50 C ATOM 538 O GLY A 35 -7.799 -17.199 -8.062 1.00 51.01 O ATOM 0 H GLY A 35 -6.638 -17.268 -4.799 1.00 71.32 H new ATOM 0 HA2 GLY A 35 -6.309 -19.571 -6.488 1.00 1.11 H new ATOM 0 HA3 GLY A 35 -7.799 -18.773 -6.026 1.00 1.11 H new ATOM 542 N ASP A 36 -5.894 -18.246 -8.620 1.00 13.14 N ATOM 543 CA ASP A 36 -5.864 -17.715 -9.976 1.00 4.00 C ATOM 544 C ASP A 36 -5.838 -18.873 -10.964 1.00 2.43 C ATOM 545 O ASP A 36 -5.440 -19.985 -10.603 1.00 55.23 O ATOM 546 CB ASP A 36 -4.628 -16.821 -10.167 1.00 20.11 C ATOM 547 CG ASP A 36 -4.689 -15.962 -11.422 1.00 53.11 C ATOM 548 OD1 ASP A 36 -4.514 -16.495 -12.536 1.00 44.53 O ATOM 549 OD2 ASP A 36 -4.900 -14.737 -11.294 1.00 24.23 O ATOM 0 H ASP A 36 -5.104 -18.848 -8.387 1.00 13.14 H new ATOM 0 HA ASP A 36 -6.754 -17.111 -10.151 1.00 4.00 H new ATOM 0 HB2 ASP A 36 -4.520 -16.173 -9.297 1.00 20.11 H new ATOM 0 HB3 ASP A 36 -3.738 -17.449 -10.209 1.00 20.11 H new ATOM 554 N GLY A 37 -6.277 -18.626 -12.192 1.00 14.01 N ATOM 555 CA GLY A 37 -6.215 -19.647 -13.219 1.00 14.32 C ATOM 556 C GLY A 37 -4.781 -19.979 -13.588 1.00 40.10 C ATOM 557 O GLY A 37 -4.478 -21.093 -14.015 1.00 24.34 O ATOM 0 H GLY A 37 -6.675 -17.737 -12.495 1.00 14.01 H new ATOM 0 HA2 GLY A 37 -6.719 -20.548 -12.869 1.00 14.32 H new ATOM 0 HA3 GLY A 37 -6.750 -19.306 -14.105 1.00 14.32 H new ATOM 561 N PHE A 38 -3.901 -19.006 -13.412 1.00 30.15 N ATOM 562 CA PHE A 38 -2.482 -19.188 -13.660 1.00 32.02 C ATOM 563 C PHE A 38 -1.723 -18.977 -12.350 1.00 71.14 C ATOM 564 O PHE A 38 -1.491 -17.841 -11.936 1.00 70.04 O ATOM 565 CB PHE A 38 -2.020 -18.196 -14.738 1.00 72.30 C ATOM 566 CG PHE A 38 -0.602 -18.381 -15.204 1.00 3.41 C ATOM 567 CD1 PHE A 38 -0.062 -19.646 -15.359 1.00 51.03 C ATOM 568 CD2 PHE A 38 0.187 -17.282 -15.498 1.00 22.02 C ATOM 569 CE1 PHE A 38 1.238 -19.812 -15.795 1.00 75.02 C ATOM 570 CE2 PHE A 38 1.487 -17.440 -15.936 1.00 14.05 C ATOM 571 CZ PHE A 38 2.013 -18.707 -16.085 1.00 33.44 C ATOM 0 H PHE A 38 -4.151 -18.070 -13.094 1.00 30.15 H new ATOM 0 HA PHE A 38 -2.282 -20.197 -14.022 1.00 32.02 H new ATOM 0 HB2 PHE A 38 -2.684 -18.282 -15.598 1.00 72.30 H new ATOM 0 HB3 PHE A 38 -2.130 -17.183 -14.350 1.00 72.30 H new ATOM 0 HD1 PHE A 38 -0.665 -20.514 -15.136 1.00 51.03 H new ATOM 0 HD2 PHE A 38 -0.220 -16.288 -15.383 1.00 22.02 H new ATOM 0 HE1 PHE A 38 1.648 -20.805 -15.909 1.00 75.02 H new ATOM 0 HE2 PHE A 38 2.091 -16.574 -16.162 1.00 14.05 H new ATOM 0 HZ PHE A 38 3.029 -18.834 -16.428 1.00 33.44 H new ATOM 581 N LYS A 39 -1.357 -20.072 -11.683 1.00 41.44 N ATOM 582 CA LYS A 39 -0.784 -19.978 -10.339 1.00 64.03 C ATOM 583 C LYS A 39 0.709 -19.657 -10.394 1.00 25.23 C ATOM 584 O LYS A 39 1.373 -19.538 -9.366 1.00 71.31 O ATOM 585 CB LYS A 39 -1.042 -21.261 -9.524 1.00 15.13 C ATOM 586 CG LYS A 39 -0.025 -22.382 -9.715 1.00 53.22 C ATOM 587 CD LYS A 39 -0.097 -23.017 -11.093 1.00 70.24 C ATOM 588 CE LYS A 39 0.837 -24.212 -11.196 1.00 23.23 C ATOM 589 NZ LYS A 39 0.844 -24.801 -12.560 1.00 42.52 N ATOM 0 H LYS A 39 -1.445 -21.022 -12.044 1.00 41.44 H new ATOM 0 HA LYS A 39 -1.285 -19.155 -9.829 1.00 64.03 H new ATOM 0 HB2 LYS A 39 -1.071 -20.998 -8.467 1.00 15.13 H new ATOM 0 HB3 LYS A 39 -2.029 -21.643 -9.785 1.00 15.13 H new ATOM 0 HG2 LYS A 39 0.978 -21.987 -9.555 1.00 53.22 H new ATOM 0 HG3 LYS A 39 -0.190 -23.149 -8.958 1.00 53.22 H new ATOM 0 HD2 LYS A 39 -1.120 -23.333 -11.298 1.00 70.24 H new ATOM 0 HD3 LYS A 39 0.167 -22.279 -11.851 1.00 70.24 H new ATOM 0 HE2 LYS A 39 1.848 -23.905 -10.929 1.00 23.23 H new ATOM 0 HE3 LYS A 39 0.534 -24.972 -10.475 1.00 23.23 H new ATOM 0 HZ1 LYS A 39 1.494 -25.612 -12.584 1.00 42.52 H new ATOM 0 HZ2 LYS A 39 -0.115 -25.118 -12.806 1.00 42.52 H new ATOM 0 HZ3 LYS A 39 1.158 -24.085 -13.246 1.00 42.52 H new ATOM 603 N SER A 40 1.231 -19.520 -11.598 1.00 1.35 N ATOM 604 CA SER A 40 2.597 -19.075 -11.787 1.00 63.14 C ATOM 605 C SER A 40 2.589 -17.620 -12.237 1.00 45.05 C ATOM 606 O SER A 40 1.588 -17.135 -12.757 1.00 12.24 O ATOM 607 CB SER A 40 3.311 -19.962 -12.808 1.00 51.23 C ATOM 608 OG SER A 40 3.269 -21.322 -12.405 1.00 24.24 O ATOM 0 H SER A 40 0.726 -19.712 -12.463 1.00 1.35 H new ATOM 0 HA SER A 40 3.141 -19.152 -10.846 1.00 63.14 H new ATOM 0 HB2 SER A 40 2.841 -19.852 -13.785 1.00 51.23 H new ATOM 0 HB3 SER A 40 4.347 -19.641 -12.915 1.00 51.23 H new ATOM 0 HG SER A 40 3.545 -21.394 -11.468 1.00 24.24 H new ATOM 614 N LEU A 41 3.686 -16.919 -12.027 1.00 11.15 N ATOM 615 CA LEU A 41 3.743 -15.508 -12.368 1.00 22.33 C ATOM 616 C LEU A 41 4.610 -15.291 -13.600 1.00 62.10 C ATOM 617 O LEU A 41 5.734 -15.779 -13.660 1.00 24.33 O ATOM 618 CB LEU A 41 4.291 -14.704 -11.187 1.00 23.03 C ATOM 619 CG LEU A 41 3.499 -14.835 -9.881 1.00 4.32 C ATOM 620 CD1 LEU A 41 4.153 -14.021 -8.775 1.00 63.43 C ATOM 621 CD2 LEU A 41 2.052 -14.400 -10.076 1.00 1.10 C ATOM 0 H LEU A 41 4.544 -17.298 -11.626 1.00 11.15 H new ATOM 0 HA LEU A 41 2.733 -15.163 -12.592 1.00 22.33 H new ATOM 0 HB2 LEU A 41 5.319 -15.016 -11.002 1.00 23.03 H new ATOM 0 HB3 LEU A 41 4.323 -13.652 -11.469 1.00 23.03 H new ATOM 0 HG LEU A 41 3.503 -15.885 -9.588 1.00 4.32 H new ATOM 0 HD11 LEU A 41 3.576 -14.127 -7.856 1.00 63.43 H new ATOM 0 HD12 LEU A 41 5.168 -14.381 -8.610 1.00 63.43 H new ATOM 0 HD13 LEU A 41 4.183 -12.971 -9.066 1.00 63.43 H new ATOM 0 HD21 LEU A 41 1.511 -14.502 -9.135 1.00 1.10 H new ATOM 0 HD22 LEU A 41 2.025 -13.359 -10.398 1.00 1.10 H new ATOM 0 HD23 LEU A 41 1.583 -15.027 -10.834 1.00 1.10 H new ATOM 633 N ASP A 42 4.080 -14.573 -14.584 1.00 25.41 N ATOM 634 CA ASP A 42 4.831 -14.278 -15.797 1.00 30.32 C ATOM 635 C ASP A 42 5.387 -12.859 -15.758 1.00 63.51 C ATOM 636 O ASP A 42 4.753 -11.932 -15.230 1.00 5.25 O ATOM 637 CB ASP A 42 3.972 -14.482 -17.053 1.00 11.55 C ATOM 638 CG ASP A 42 2.796 -13.528 -17.148 1.00 41.20 C ATOM 639 OD1 ASP A 42 1.705 -13.874 -16.644 1.00 70.55 O ATOM 640 OD2 ASP A 42 2.945 -12.447 -17.754 1.00 24.44 O ATOM 0 H ASP A 42 3.136 -14.186 -14.565 1.00 25.41 H new ATOM 0 HA ASP A 42 5.666 -14.978 -15.844 1.00 30.32 H new ATOM 0 HB2 ASP A 42 4.600 -14.360 -17.936 1.00 11.55 H new ATOM 0 HB3 ASP A 42 3.600 -15.506 -17.066 1.00 11.55 H new ATOM 645 N GLU A 43 6.579 -12.703 -16.314 1.00 43.20 N ATOM 646 CA GLU A 43 7.282 -11.432 -16.292 1.00 43.22 C ATOM 647 C GLU A 43 6.503 -10.391 -17.074 1.00 5.13 C ATOM 648 O GLU A 43 6.210 -10.580 -18.255 1.00 51.32 O ATOM 649 CB GLU A 43 8.685 -11.566 -16.897 1.00 32.01 C ATOM 650 CG GLU A 43 9.356 -12.906 -16.646 1.00 15.03 C ATOM 651 CD GLU A 43 9.051 -13.915 -17.734 1.00 1.31 C ATOM 652 OE1 GLU A 43 7.974 -14.541 -17.689 1.00 43.31 O ATOM 653 OE2 GLU A 43 9.888 -14.076 -18.650 1.00 74.25 O ATOM 0 H GLU A 43 7.083 -13.451 -16.791 1.00 43.20 H new ATOM 0 HA GLU A 43 7.375 -11.121 -15.251 1.00 43.22 H new ATOM 0 HB2 GLU A 43 8.620 -11.403 -17.973 1.00 32.01 H new ATOM 0 HB3 GLU A 43 9.318 -10.776 -16.493 1.00 32.01 H new ATOM 0 HG2 GLU A 43 10.434 -12.763 -16.579 1.00 15.03 H new ATOM 0 HG3 GLU A 43 9.026 -13.301 -15.685 1.00 15.03 H new ATOM 660 N GLY A 44 6.168 -9.300 -16.415 1.00 14.21 N ATOM 661 CA GLY A 44 5.459 -8.236 -17.082 1.00 61.50 C ATOM 662 C GLY A 44 4.087 -7.982 -16.501 1.00 42.02 C ATOM 663 O GLY A 44 3.538 -6.893 -16.679 1.00 32.23 O ATOM 0 H GLY A 44 6.374 -9.131 -15.430 1.00 14.21 H new ATOM 0 HA2 GLY A 44 6.048 -7.321 -17.021 1.00 61.50 H new ATOM 0 HA3 GLY A 44 5.360 -8.481 -18.139 1.00 61.50 H new ATOM 667 N GLN A 45 3.514 -8.964 -15.810 1.00 45.14 N ATOM 668 CA GLN A 45 2.194 -8.757 -15.224 1.00 31.31 C ATOM 669 C GLN A 45 2.313 -7.997 -13.906 1.00 61.12 C ATOM 670 O GLN A 45 3.218 -8.251 -13.102 1.00 33.11 O ATOM 671 CB GLN A 45 1.435 -10.076 -15.025 1.00 30.11 C ATOM 672 CG GLN A 45 1.972 -10.954 -13.910 1.00 21.41 C ATOM 673 CD GLN A 45 1.081 -12.151 -13.640 1.00 44.25 C ATOM 674 OE1 GLN A 45 1.677 -13.233 -13.174 1.00 52.13 O flip ATOM 675 NE2 GLN A 45 -0.134 -12.100 -13.834 1.00 1.34 N flip ATOM 0 H GLN A 45 3.927 -9.882 -15.646 1.00 45.14 H new ATOM 0 HA GLN A 45 1.614 -8.159 -15.927 1.00 31.31 H new ATOM 0 HB2 GLN A 45 0.389 -9.850 -14.819 1.00 30.11 H new ATOM 0 HB3 GLN A 45 1.462 -10.639 -15.958 1.00 30.11 H new ATOM 0 HG2 GLN A 45 2.972 -11.300 -14.173 1.00 21.41 H new ATOM 0 HG3 GLN A 45 2.068 -10.363 -12.999 1.00 21.41 H new ATOM 0 HE21 GLN A 45 -0.557 -11.245 -14.195 1.00 1.34 H new ATOM 0 HE22 GLN A 45 -0.717 -12.913 -13.633 1.00 1.34 H new ATOM 684 N ALA A 46 1.408 -7.050 -13.703 1.00 51.21 N ATOM 685 CA ALA A 46 1.409 -6.226 -12.504 1.00 74.04 C ATOM 686 C ALA A 46 0.652 -6.911 -11.378 1.00 73.22 C ATOM 687 O ALA A 46 -0.445 -7.438 -11.582 1.00 32.13 O ATOM 688 CB ALA A 46 0.797 -4.866 -12.797 1.00 32.11 C ATOM 0 H ALA A 46 0.658 -6.833 -14.359 1.00 51.21 H new ATOM 0 HA ALA A 46 2.443 -6.086 -12.187 1.00 74.04 H new ATOM 0 HB1 ALA A 46 0.805 -4.261 -11.891 1.00 32.11 H new ATOM 0 HB2 ALA A 46 1.377 -4.366 -13.572 1.00 32.11 H new ATOM 0 HB3 ALA A 46 -0.230 -4.995 -13.138 1.00 32.11 H new ATOM 694 N VAL A 47 1.236 -6.905 -10.192 1.00 64.41 N ATOM 695 CA VAL A 47 0.628 -7.551 -9.040 1.00 42.11 C ATOM 696 C VAL A 47 0.777 -6.704 -7.780 1.00 31.02 C ATOM 697 O VAL A 47 1.745 -5.958 -7.619 1.00 43.55 O ATOM 698 CB VAL A 47 1.237 -8.950 -8.776 1.00 31.44 C ATOM 699 CG1 VAL A 47 0.871 -9.925 -9.885 1.00 55.11 C ATOM 700 CG2 VAL A 47 2.751 -8.863 -8.622 1.00 52.14 C ATOM 0 H VAL A 47 2.133 -6.459 -10.001 1.00 64.41 H new ATOM 0 HA VAL A 47 -0.430 -7.663 -9.278 1.00 42.11 H new ATOM 0 HB VAL A 47 0.817 -9.324 -7.842 1.00 31.44 H new ATOM 0 HG11 VAL A 47 1.312 -10.899 -9.673 1.00 55.11 H new ATOM 0 HG12 VAL A 47 -0.213 -10.022 -9.941 1.00 55.11 H new ATOM 0 HG13 VAL A 47 1.252 -9.553 -10.836 1.00 55.11 H new ATOM 0 HG21 VAL A 47 3.156 -9.858 -8.437 1.00 52.14 H new ATOM 0 HG22 VAL A 47 3.187 -8.458 -9.535 1.00 52.14 H new ATOM 0 HG23 VAL A 47 2.995 -8.211 -7.783 1.00 52.14 H new ATOM 710 N THR A 48 -0.206 -6.809 -6.905 1.00 74.20 N ATOM 711 CA THR A 48 -0.114 -6.240 -5.577 1.00 40.42 C ATOM 712 C THR A 48 0.038 -7.387 -4.593 1.00 52.23 C ATOM 713 O THR A 48 -0.711 -8.349 -4.656 1.00 64.31 O ATOM 714 CB THR A 48 -1.378 -5.427 -5.234 1.00 55.41 C ATOM 715 OG1 THR A 48 -1.659 -4.513 -6.299 1.00 0.11 O ATOM 716 CG2 THR A 48 -1.206 -4.651 -3.936 1.00 42.05 C ATOM 0 H THR A 48 -1.086 -7.289 -7.095 1.00 74.20 H new ATOM 0 HA THR A 48 0.739 -5.564 -5.526 1.00 40.42 H new ATOM 0 HB THR A 48 -2.206 -6.125 -5.106 1.00 55.41 H new ATOM 0 HG1 THR A 48 -2.463 -3.997 -6.083 1.00 0.11 H new ATOM 0 HG21 THR A 48 -2.116 -4.089 -3.725 1.00 42.05 H new ATOM 0 HG22 THR A 48 -1.011 -5.346 -3.120 1.00 42.05 H new ATOM 0 HG23 THR A 48 -0.368 -3.961 -4.033 1.00 42.05 H new ATOM 724 N PHE A 49 0.976 -7.287 -3.685 1.00 32.10 N ATOM 725 CA PHE A 49 1.309 -8.416 -2.837 1.00 11.02 C ATOM 726 C PHE A 49 1.774 -7.926 -1.492 1.00 64.32 C ATOM 727 O PHE A 49 2.280 -6.815 -1.379 1.00 20.03 O ATOM 728 CB PHE A 49 2.408 -9.260 -3.496 1.00 32.12 C ATOM 729 CG PHE A 49 3.679 -8.496 -3.760 1.00 0.11 C ATOM 730 CD1 PHE A 49 3.784 -7.656 -4.858 1.00 53.42 C ATOM 731 CD2 PHE A 49 4.765 -8.614 -2.907 1.00 21.12 C ATOM 732 CE1 PHE A 49 4.946 -6.948 -5.099 1.00 24.13 C ATOM 733 CE2 PHE A 49 5.929 -7.909 -3.143 1.00 74.21 C ATOM 734 CZ PHE A 49 6.021 -7.075 -4.241 1.00 52.33 C ATOM 0 H PHE A 49 1.522 -6.444 -3.510 1.00 32.10 H new ATOM 0 HA PHE A 49 0.421 -9.034 -2.703 1.00 11.02 H new ATOM 0 HB2 PHE A 49 2.633 -10.113 -2.855 1.00 32.12 H new ATOM 0 HB3 PHE A 49 2.032 -9.660 -4.438 1.00 32.12 H new ATOM 0 HD1 PHE A 49 2.947 -7.554 -5.533 1.00 53.42 H new ATOM 0 HD2 PHE A 49 4.700 -9.265 -2.048 1.00 21.12 H new ATOM 0 HE1 PHE A 49 5.014 -6.296 -5.957 1.00 24.13 H new ATOM 0 HE2 PHE A 49 6.767 -8.010 -2.469 1.00 74.21 H new ATOM 0 HZ PHE A 49 6.931 -6.524 -4.428 1.00 52.33 H new ATOM 744 N ASP A 50 1.617 -8.735 -0.470 1.00 42.23 N ATOM 745 CA ASP A 50 2.118 -8.336 0.837 1.00 34.22 C ATOM 746 C ASP A 50 3.576 -8.748 0.974 1.00 12.41 C ATOM 747 O ASP A 50 4.056 -9.616 0.245 1.00 33.45 O ATOM 748 CB ASP A 50 1.288 -8.926 1.973 1.00 52.52 C ATOM 749 CG ASP A 50 1.632 -8.291 3.305 1.00 34.53 C ATOM 750 OD1 ASP A 50 2.012 -7.099 3.314 1.00 13.13 O ATOM 751 OD2 ASP A 50 1.526 -8.976 4.344 1.00 55.33 O ATOM 0 H ASP A 50 1.162 -9.647 -0.507 1.00 42.23 H new ATOM 0 HA ASP A 50 2.036 -7.252 0.911 1.00 34.22 H new ATOM 0 HB2 ASP A 50 0.228 -8.781 1.763 1.00 52.52 H new ATOM 0 HB3 ASP A 50 1.458 -10.001 2.028 1.00 52.52 H new ATOM 756 N VAL A 51 4.279 -8.125 1.899 1.00 22.45 N ATOM 757 CA VAL A 51 5.698 -8.369 2.052 1.00 61.33 C ATOM 758 C VAL A 51 6.017 -8.900 3.445 1.00 5.12 C ATOM 759 O VAL A 51 5.665 -8.295 4.460 1.00 40.14 O ATOM 760 CB VAL A 51 6.531 -7.095 1.752 1.00 42.44 C ATOM 761 CG1 VAL A 51 6.120 -5.936 2.653 1.00 14.12 C ATOM 762 CG2 VAL A 51 8.021 -7.383 1.884 1.00 61.42 C ATOM 0 H VAL A 51 3.891 -7.447 2.555 1.00 22.45 H new ATOM 0 HA VAL A 51 5.975 -9.130 1.323 1.00 61.33 H new ATOM 0 HB VAL A 51 6.328 -6.800 0.723 1.00 42.44 H new ATOM 0 HG11 VAL A 51 6.723 -5.060 2.416 1.00 14.12 H new ATOM 0 HG12 VAL A 51 5.067 -5.706 2.492 1.00 14.12 H new ATOM 0 HG13 VAL A 51 6.276 -6.213 3.696 1.00 14.12 H new ATOM 0 HG21 VAL A 51 8.587 -6.477 1.670 1.00 61.42 H new ATOM 0 HG22 VAL A 51 8.239 -7.715 2.899 1.00 61.42 H new ATOM 0 HG23 VAL A 51 8.305 -8.164 1.178 1.00 61.42 H new ATOM 772 N GLU A 52 6.659 -10.052 3.483 1.00 22.03 N ATOM 773 CA GLU A 52 7.130 -10.618 4.731 1.00 22.40 C ATOM 774 C GLU A 52 8.580 -10.220 4.930 1.00 22.50 C ATOM 775 O GLU A 52 9.414 -10.463 4.051 1.00 15.24 O ATOM 776 CB GLU A 52 7.020 -12.142 4.718 1.00 14.50 C ATOM 777 CG GLU A 52 5.613 -12.668 4.517 1.00 4.31 C ATOM 778 CD GLU A 52 5.575 -14.181 4.481 1.00 71.43 C ATOM 779 OE1 GLU A 52 5.670 -14.807 5.555 1.00 21.10 O ATOM 780 OE2 GLU A 52 5.478 -14.756 3.377 1.00 42.03 O ATOM 0 H GLU A 52 6.867 -10.616 2.659 1.00 22.03 H new ATOM 0 HA GLU A 52 6.513 -10.238 5.546 1.00 22.40 H new ATOM 0 HB2 GLU A 52 7.657 -12.533 3.925 1.00 14.50 H new ATOM 0 HB3 GLU A 52 7.408 -12.530 5.660 1.00 14.50 H new ATOM 0 HG2 GLU A 52 4.973 -12.308 5.322 1.00 4.31 H new ATOM 0 HG3 GLU A 52 5.207 -12.273 3.586 1.00 4.31 H new ATOM 787 N GLU A 53 8.881 -9.593 6.059 1.00 60.21 N ATOM 788 CA GLU A 53 10.248 -9.199 6.347 1.00 12.13 C ATOM 789 C GLU A 53 11.144 -10.423 6.353 1.00 74.20 C ATOM 790 O GLU A 53 10.853 -11.419 7.016 1.00 53.25 O ATOM 791 CB GLU A 53 10.346 -8.444 7.671 1.00 5.41 C ATOM 792 CG GLU A 53 9.619 -7.111 7.650 1.00 21.45 C ATOM 793 CD GLU A 53 10.143 -6.150 8.692 1.00 4.40 C ATOM 794 OE1 GLU A 53 11.141 -5.454 8.408 1.00 44.52 O ATOM 795 OE2 GLU A 53 9.566 -6.085 9.796 1.00 51.44 O ATOM 0 H GLU A 53 8.204 -9.350 6.782 1.00 60.21 H new ATOM 0 HA GLU A 53 10.582 -8.519 5.564 1.00 12.13 H new ATOM 0 HB2 GLU A 53 9.934 -9.064 8.467 1.00 5.41 H new ATOM 0 HB3 GLU A 53 11.396 -8.275 7.910 1.00 5.41 H new ATOM 0 HG2 GLU A 53 9.720 -6.661 6.662 1.00 21.45 H new ATOM 0 HG3 GLU A 53 8.555 -7.278 7.817 1.00 21.45 H new ATOM 802 N GLY A 54 12.221 -10.351 5.596 1.00 53.21 N ATOM 803 CA GLY A 54 13.035 -11.516 5.368 1.00 63.42 C ATOM 804 C GLY A 54 13.949 -11.840 6.522 1.00 22.41 C ATOM 805 O GLY A 54 14.318 -10.968 7.306 1.00 51.43 O ATOM 0 H GLY A 54 12.547 -9.502 5.134 1.00 53.21 H new ATOM 0 HA2 GLY A 54 12.387 -12.371 5.175 1.00 63.42 H new ATOM 0 HA3 GLY A 54 13.635 -11.362 4.471 1.00 63.42 H new ATOM 809 N GLN A 55 14.292 -13.112 6.634 1.00 21.14 N ATOM 810 CA GLN A 55 15.303 -13.554 7.580 1.00 61.35 C ATOM 811 C GLN A 55 16.676 -13.146 7.056 1.00 24.41 C ATOM 812 O GLN A 55 17.650 -13.064 7.801 1.00 11.24 O ATOM 813 CB GLN A 55 15.216 -15.072 7.754 1.00 60.12 C ATOM 814 CG GLN A 55 15.453 -15.840 6.463 1.00 2.23 C ATOM 815 CD GLN A 55 14.961 -17.270 6.526 1.00 42.22 C ATOM 816 OE1 GLN A 55 14.922 -17.885 7.589 1.00 24.41 O ATOM 817 NE2 GLN A 55 14.586 -17.810 5.378 1.00 63.35 N ATOM 0 H GLN A 55 13.882 -13.862 6.077 1.00 21.14 H new ATOM 0 HA GLN A 55 15.140 -13.090 8.553 1.00 61.35 H new ATOM 0 HB2 GLN A 55 15.949 -15.388 8.496 1.00 60.12 H new ATOM 0 HB3 GLN A 55 14.232 -15.330 8.147 1.00 60.12 H new ATOM 0 HG2 GLN A 55 14.952 -15.325 5.643 1.00 2.23 H new ATOM 0 HG3 GLN A 55 16.519 -15.838 6.236 1.00 2.23 H new ATOM 0 HE21 GLN A 55 14.634 -17.264 4.518 1.00 63.35 H new ATOM 0 HE22 GLN A 55 14.249 -18.772 5.353 1.00 63.35 H new ATOM 826 N ARG A 56 16.714 -12.907 5.750 1.00 41.14 N ATOM 827 CA ARG A 56 17.888 -12.409 5.049 1.00 73.00 C ATOM 828 C ARG A 56 17.425 -11.602 3.845 1.00 52.02 C ATOM 829 O ARG A 56 17.799 -10.443 3.665 1.00 62.11 O ATOM 830 CB ARG A 56 18.788 -13.556 4.583 1.00 12.42 C ATOM 831 CG ARG A 56 19.660 -14.154 5.675 1.00 12.30 C ATOM 832 CD ARG A 56 20.606 -15.199 5.107 1.00 61.44 C ATOM 833 NE ARG A 56 21.285 -14.707 3.909 1.00 63.23 N ATOM 834 CZ ARG A 56 22.599 -14.528 3.808 1.00 44.44 C ATOM 835 NH1 ARG A 56 23.401 -14.826 4.824 1.00 71.41 N ATOM 836 NH2 ARG A 56 23.112 -14.052 2.680 1.00 12.21 N ATOM 0 H ARG A 56 15.912 -13.058 5.138 1.00 41.14 H new ATOM 0 HA ARG A 56 18.468 -11.786 5.730 1.00 73.00 H new ATOM 0 HB2 ARG A 56 18.163 -14.344 4.162 1.00 12.42 H new ATOM 0 HB3 ARG A 56 19.430 -13.194 3.780 1.00 12.42 H new ATOM 0 HG2 ARG A 56 20.234 -13.364 6.160 1.00 12.30 H new ATOM 0 HG3 ARG A 56 19.030 -14.607 6.441 1.00 12.30 H new ATOM 0 HD2 ARG A 56 21.345 -15.471 5.860 1.00 61.44 H new ATOM 0 HD3 ARG A 56 20.049 -16.104 4.866 1.00 61.44 H new ATOM 0 HE ARG A 56 20.712 -14.486 3.095 1.00 63.23 H new ATOM 0 HH11 ARG A 56 23.010 -15.195 5.691 1.00 71.41 H new ATOM 0 HH12 ARG A 56 24.408 -14.685 4.737 1.00 71.41 H new ATOM 0 HH21 ARG A 56 22.499 -13.826 1.897 1.00 12.21 H new ATOM 0 HH22 ARG A 56 24.119 -13.913 2.597 1.00 12.21 H new ATOM 850 N GLY A 57 16.596 -12.238 3.025 1.00 63.41 N ATOM 851 CA GLY A 57 15.971 -11.559 1.911 1.00 54.43 C ATOM 852 C GLY A 57 14.464 -11.522 2.072 1.00 55.32 C ATOM 853 O GLY A 57 13.880 -12.470 2.600 1.00 13.43 O ATOM 0 H GLY A 57 16.345 -13.222 3.116 1.00 63.41 H new ATOM 0 HA2 GLY A 57 16.357 -10.542 1.837 1.00 54.43 H new ATOM 0 HA3 GLY A 57 16.228 -12.066 0.981 1.00 54.43 H new ATOM 857 N PRO A 58 13.811 -10.433 1.645 1.00 63.42 N ATOM 858 CA PRO A 58 12.361 -10.262 1.782 1.00 24.10 C ATOM 859 C PRO A 58 11.579 -11.209 0.878 1.00 62.35 C ATOM 860 O PRO A 58 11.930 -11.404 -0.287 1.00 1.50 O ATOM 861 CB PRO A 58 12.117 -8.805 1.359 1.00 41.44 C ATOM 862 CG PRO A 58 13.467 -8.170 1.301 1.00 43.25 C ATOM 863 CD PRO A 58 14.432 -9.274 0.993 1.00 53.21 C ATOM 0 HA PRO A 58 12.027 -10.484 2.795 1.00 24.10 H new ATOM 0 HB2 PRO A 58 11.620 -8.757 0.390 1.00 41.44 H new ATOM 0 HB3 PRO A 58 11.473 -8.292 2.074 1.00 41.44 H new ATOM 0 HG2 PRO A 58 13.501 -7.397 0.534 1.00 43.25 H new ATOM 0 HG3 PRO A 58 13.713 -7.690 2.248 1.00 43.25 H new ATOM 0 HD2 PRO A 58 14.546 -9.425 -0.080 1.00 53.21 H new ATOM 0 HD3 PRO A 58 15.425 -9.068 1.393 1.00 53.21 H new ATOM 871 N GLN A 59 10.511 -11.782 1.413 1.00 51.11 N ATOM 872 CA GLN A 59 9.690 -12.717 0.658 1.00 13.54 C ATOM 873 C GLN A 59 8.261 -12.198 0.545 1.00 32.22 C ATOM 874 O GLN A 59 7.796 -11.446 1.401 1.00 34.23 O ATOM 875 CB GLN A 59 9.720 -14.109 1.302 1.00 64.22 C ATOM 876 CG GLN A 59 9.216 -14.145 2.736 1.00 23.23 C ATOM 877 CD GLN A 59 9.390 -15.506 3.381 1.00 10.00 C ATOM 878 OE1 GLN A 59 10.325 -16.244 3.064 1.00 22.01 O ATOM 879 NE2 GLN A 59 8.484 -15.854 4.279 1.00 32.25 N ATOM 0 H GLN A 59 10.192 -11.616 2.368 1.00 51.11 H new ATOM 0 HA GLN A 59 10.101 -12.805 -0.348 1.00 13.54 H new ATOM 0 HB2 GLN A 59 9.117 -14.788 0.700 1.00 64.22 H new ATOM 0 HB3 GLN A 59 10.743 -14.485 1.279 1.00 64.22 H new ATOM 0 HG2 GLN A 59 9.749 -13.398 3.324 1.00 23.23 H new ATOM 0 HG3 GLN A 59 8.161 -13.871 2.754 1.00 23.23 H new ATOM 0 HE21 GLN A 59 7.725 -15.213 4.513 1.00 32.25 H new ATOM 0 HE22 GLN A 59 8.544 -16.763 4.738 1.00 32.25 H new ATOM 888 N ALA A 60 7.576 -12.590 -0.517 1.00 44.40 N ATOM 889 CA ALA A 60 6.236 -12.091 -0.792 1.00 23.05 C ATOM 890 C ALA A 60 5.160 -12.983 -0.180 1.00 21.05 C ATOM 891 O ALA A 60 5.286 -14.210 -0.165 1.00 12.24 O ATOM 892 CB ALA A 60 6.027 -11.971 -2.294 1.00 52.41 C ATOM 0 H ALA A 60 7.927 -13.255 -1.206 1.00 44.40 H new ATOM 0 HA ALA A 60 6.146 -11.107 -0.331 1.00 23.05 H new ATOM 0 HB1 ALA A 60 5.023 -11.597 -2.493 1.00 52.41 H new ATOM 0 HB2 ALA A 60 6.760 -11.280 -2.709 1.00 52.41 H new ATOM 0 HB3 ALA A 60 6.148 -12.950 -2.758 1.00 52.41 H new ATOM 898 N ALA A 61 4.107 -12.347 0.314 1.00 32.52 N ATOM 899 CA ALA A 61 2.944 -13.041 0.846 1.00 14.42 C ATOM 900 C ALA A 61 1.708 -12.583 0.090 1.00 54.31 C ATOM 901 O ALA A 61 1.696 -11.463 -0.404 1.00 44.33 O ATOM 902 CB ALA A 61 2.791 -12.769 2.335 1.00 10.32 C ATOM 0 H ALA A 61 4.036 -11.330 0.357 1.00 32.52 H new ATOM 0 HA ALA A 61 3.073 -14.116 0.716 1.00 14.42 H new ATOM 0 HB1 ALA A 61 1.916 -13.297 2.713 1.00 10.32 H new ATOM 0 HB2 ALA A 61 3.680 -13.116 2.862 1.00 10.32 H new ATOM 0 HB3 ALA A 61 2.668 -11.698 2.499 1.00 10.32 H new ATOM 908 N ASN A 62 0.692 -13.454 0.022 1.00 50.03 N ATOM 909 CA ASN A 62 -0.540 -13.247 -0.772 1.00 51.23 C ATOM 910 C ASN A 62 -0.380 -12.262 -1.943 1.00 52.22 C ATOM 911 O ASN A 62 -0.368 -11.029 -1.780 1.00 65.53 O ATOM 912 CB ASN A 62 -1.767 -12.904 0.110 1.00 15.00 C ATOM 913 CG ASN A 62 -1.577 -11.772 1.116 1.00 51.20 C ATOM 914 OD1 ASN A 62 -0.829 -10.753 0.756 1.00 25.12 O flip ATOM 915 ND2 ASN A 62 -2.147 -11.805 2.207 1.00 63.45 N flip ATOM 0 H ASN A 62 0.698 -14.341 0.525 1.00 50.03 H new ATOM 0 HA ASN A 62 -0.734 -14.215 -1.234 1.00 51.23 H new ATOM 0 HB2 ASN A 62 -2.598 -12.644 -0.545 1.00 15.00 H new ATOM 0 HB3 ASN A 62 -2.059 -13.802 0.655 1.00 15.00 H new ATOM 0 HD21 ASN A 62 -2.721 -12.610 2.458 1.00 63.45 H new ATOM 0 HD22 ASN A 62 -2.045 -11.028 2.859 1.00 63.45 H new ATOM 922 N VAL A 63 -0.248 -12.835 -3.132 1.00 4.12 N ATOM 923 CA VAL A 63 -0.083 -12.065 -4.353 1.00 4.33 C ATOM 924 C VAL A 63 -1.417 -11.896 -5.074 1.00 62.31 C ATOM 925 O VAL A 63 -1.981 -12.852 -5.608 1.00 71.44 O ATOM 926 CB VAL A 63 0.932 -12.733 -5.307 1.00 25.44 C ATOM 927 CG1 VAL A 63 1.138 -11.892 -6.557 1.00 14.01 C ATOM 928 CG2 VAL A 63 2.259 -12.975 -4.602 1.00 71.33 C ATOM 0 H VAL A 63 -0.253 -13.845 -3.275 1.00 4.12 H new ATOM 0 HA VAL A 63 0.298 -11.085 -4.066 1.00 4.33 H new ATOM 0 HB VAL A 63 0.523 -13.697 -5.609 1.00 25.44 H new ATOM 0 HG11 VAL A 63 1.857 -12.384 -7.212 1.00 14.01 H new ATOM 0 HG12 VAL A 63 0.188 -11.779 -7.080 1.00 14.01 H new ATOM 0 HG13 VAL A 63 1.517 -10.909 -6.276 1.00 14.01 H new ATOM 0 HG21 VAL A 63 2.958 -13.446 -5.293 1.00 71.33 H new ATOM 0 HG22 VAL A 63 2.670 -12.024 -4.263 1.00 71.33 H new ATOM 0 HG23 VAL A 63 2.101 -13.629 -3.744 1.00 71.33 H new ATOM 938 N GLN A 64 -1.910 -10.673 -5.071 1.00 64.44 N ATOM 939 CA GLN A 64 -3.150 -10.314 -5.738 1.00 50.52 C ATOM 940 C GLN A 64 -2.836 -9.636 -7.072 1.00 35.41 C ATOM 941 O GLN A 64 -1.764 -9.056 -7.239 1.00 21.40 O ATOM 942 CB GLN A 64 -3.954 -9.381 -4.825 1.00 11.41 C ATOM 943 CG GLN A 64 -5.267 -8.892 -5.415 1.00 42.13 C ATOM 944 CD GLN A 64 -6.024 -7.984 -4.465 1.00 32.21 C ATOM 945 OE1 GLN A 64 -5.428 -7.289 -3.637 1.00 30.02 O ATOM 946 NE2 GLN A 64 -7.341 -7.972 -4.583 1.00 44.35 N ATOM 0 H GLN A 64 -1.457 -9.890 -4.600 1.00 64.44 H new ATOM 0 HA GLN A 64 -3.742 -11.206 -5.940 1.00 50.52 H new ATOM 0 HB2 GLN A 64 -4.163 -9.901 -3.890 1.00 11.41 H new ATOM 0 HB3 GLN A 64 -3.338 -8.516 -4.578 1.00 11.41 H new ATOM 0 HG2 GLN A 64 -5.068 -8.357 -6.344 1.00 42.13 H new ATOM 0 HG3 GLN A 64 -5.890 -9.750 -5.668 1.00 42.13 H new ATOM 0 HE21 GLN A 64 -7.796 -8.561 -5.280 1.00 44.35 H new ATOM 0 HE22 GLN A 64 -7.902 -7.373 -3.977 1.00 44.35 H new ATOM 955 N LYS A 65 -3.753 -9.713 -8.021 1.00 64.14 N ATOM 956 CA LYS A 65 -3.524 -9.134 -9.336 1.00 14.02 C ATOM 957 C LYS A 65 -3.805 -7.634 -9.297 1.00 62.44 C ATOM 958 O LYS A 65 -4.849 -7.208 -8.799 1.00 74.34 O ATOM 959 CB LYS A 65 -4.419 -9.816 -10.374 1.00 25.54 C ATOM 960 CG LYS A 65 -3.916 -9.691 -11.804 1.00 22.44 C ATOM 961 CD LYS A 65 -2.586 -10.407 -11.996 1.00 71.22 C ATOM 962 CE LYS A 65 -2.680 -11.887 -11.633 1.00 4.24 C ATOM 963 NZ LYS A 65 -3.753 -12.591 -12.390 1.00 62.54 N ATOM 0 H LYS A 65 -4.659 -10.168 -7.908 1.00 64.14 H new ATOM 0 HA LYS A 65 -2.483 -9.290 -9.619 1.00 14.02 H new ATOM 0 HB2 LYS A 65 -4.509 -10.873 -10.123 1.00 25.54 H new ATOM 0 HB3 LYS A 65 -5.420 -9.388 -10.313 1.00 25.54 H new ATOM 0 HG2 LYS A 65 -4.656 -10.107 -12.488 1.00 22.44 H new ATOM 0 HG3 LYS A 65 -3.803 -8.637 -12.059 1.00 22.44 H new ATOM 0 HD2 LYS A 65 -2.266 -10.307 -13.033 1.00 71.22 H new ATOM 0 HD3 LYS A 65 -1.824 -9.930 -11.380 1.00 71.22 H new ATOM 0 HE2 LYS A 65 -1.723 -12.369 -11.832 1.00 4.24 H new ATOM 0 HE3 LYS A 65 -2.869 -11.985 -10.564 1.00 4.24 H new ATOM 0 HZ1 LYS A 65 -3.834 -13.570 -12.048 1.00 62.54 H new ATOM 0 HZ2 LYS A 65 -4.658 -12.099 -12.248 1.00 62.54 H new ATOM 0 HZ3 LYS A 65 -3.517 -12.596 -13.403 1.00 62.54 H new ATOM 977 N ALA A 66 -2.873 -6.841 -9.807 1.00 64.41 N ATOM 978 CA ALA A 66 -3.015 -5.392 -9.785 1.00 30.20 C ATOM 979 C ALA A 66 -3.658 -4.902 -11.072 1.00 24.34 C ATOM 980 O ALA A 66 -4.889 -4.698 -11.085 1.00 40.22 O ATOM 981 CB ALA A 66 -1.664 -4.723 -9.577 1.00 52.51 C ATOM 982 OXT ALA A 66 -2.935 -4.750 -12.075 1.00 0.00 O ATOM 0 H ALA A 66 -2.012 -7.176 -10.240 1.00 64.41 H new ATOM 0 HA ALA A 66 -3.662 -5.124 -8.950 1.00 30.20 H new ATOM 0 HB1 ALA A 66 -1.792 -3.641 -9.564 1.00 52.51 H new ATOM 0 HB2 ALA A 66 -1.238 -5.050 -8.628 1.00 52.51 H new ATOM 0 HB3 ALA A 66 -0.992 -4.999 -10.390 1.00 52.51 H new TER 988 ALA A 66