USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 7 ASN : amide:sc= -1.17 X(o=-3,f=-3.4) USER MOD Set 1.2: A 53 ASN : amide:sc= -1.81 K(o=-3,f=-6.6!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 71:sc= -2.18! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.113 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.2) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.465 F(o=-1.2,f=-0.46) USER MOD Single : A 29 HIS : no HD1:sc= -0.633 K(o=-0.63,f=-2) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.62 X(o=-1.6,f=-1.9) USER MOD Single : A 47 THR OG1 : rot -154:sc= 0.00215 USER MOD Single : A 49 SER OG : rot 180:sc= 0.0407 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 0.00259 (180deg=0.00082) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 4 -1.739 7.363 -0.200 1.00 14.41 N ATOM 37 CA VAL A 4 -0.840 8.480 -0.466 1.00 23.55 C ATOM 38 C VAL A 4 -1.289 9.268 -1.691 1.00 25.31 C ATOM 39 O VAL A 4 -1.555 8.695 -2.747 1.00 4.41 O ATOM 40 CB VAL A 4 0.607 7.996 -0.681 1.00 75.55 C ATOM 41 CG1 VAL A 4 1.555 9.179 -0.794 1.00 52.51 C ATOM 42 CG2 VAL A 4 1.031 7.067 0.446 1.00 2.23 C ATOM 0 HA VAL A 4 -0.872 9.128 0.410 1.00 23.55 H new ATOM 0 HB VAL A 4 0.650 7.438 -1.616 1.00 75.55 H new ATOM 0 HG11 VAL A 4 2.572 8.817 -0.945 1.00 52.51 H new ATOM 0 HG12 VAL A 4 1.261 9.801 -1.640 1.00 52.51 H new ATOM 0 HG13 VAL A 4 1.512 9.768 0.122 1.00 52.51 H new ATOM 0 HG21 VAL A 4 2.055 6.735 0.278 1.00 2.23 H new ATOM 0 HG22 VAL A 4 0.973 7.598 1.396 1.00 2.23 H new ATOM 0 HG23 VAL A 4 0.369 6.202 0.473 1.00 2.23 H new ATOM 52 N GLY A 5 -1.370 10.587 -1.542 1.00 71.45 N ATOM 53 CA GLY A 5 -1.787 11.433 -2.645 1.00 62.23 C ATOM 54 C GLY A 5 -3.290 11.429 -2.843 1.00 64.24 C ATOM 55 O GLY A 5 -3.922 10.374 -2.823 1.00 31.04 O ATOM 0 H GLY A 5 -1.154 11.084 -0.678 1.00 71.45 H new ATOM 0 HA2 GLY A 5 -1.450 12.454 -2.463 1.00 62.23 H new ATOM 0 HA3 GLY A 5 -1.302 11.096 -3.561 1.00 62.23 H new ATOM 59 N ASN A 6 -3.863 12.613 -3.035 1.00 22.44 N ATOM 60 CA ASN A 6 -5.302 12.742 -3.235 1.00 24.41 C ATOM 61 C ASN A 6 -5.635 12.870 -4.718 1.00 70.12 C ATOM 62 O ASN A 6 -6.616 12.301 -5.196 1.00 10.55 O ATOM 63 CB ASN A 6 -5.837 13.956 -2.474 1.00 3.24 C ATOM 64 CG ASN A 6 -5.937 13.705 -0.981 1.00 43.04 C ATOM 65 OD1 ASN A 6 -6.720 12.868 -0.533 1.00 11.14 O ATOM 66 ND2 ASN A 6 -5.141 14.431 -0.205 1.00 12.33 N ATOM 0 H ASN A 6 -3.353 13.496 -3.056 1.00 22.44 H new ATOM 0 HA ASN A 6 -5.780 11.841 -2.850 1.00 24.41 H new ATOM 0 HB2 ASN A 6 -5.184 14.810 -2.653 1.00 3.24 H new ATOM 0 HB3 ASN A 6 -6.821 14.220 -2.862 1.00 3.24 H new ATOM 0 HD21 ASN A 6 -5.163 14.306 0.807 1.00 12.33 H new ATOM 0 HD22 ASN A 6 -4.507 15.114 -0.621 1.00 12.33 H new ATOM 73 N ASN A 7 -4.811 13.621 -5.442 1.00 24.53 N ATOM 74 CA ASN A 7 -5.018 13.824 -6.871 1.00 24.41 C ATOM 75 C ASN A 7 -5.183 12.489 -7.592 1.00 14.24 C ATOM 76 O ASN A 7 -4.268 11.666 -7.617 1.00 0.24 O ATOM 77 CB ASN A 7 -3.843 14.598 -7.472 1.00 54.54 C ATOM 78 CG ASN A 7 -3.756 16.017 -6.944 1.00 5.21 C ATOM 79 OD1 ASN A 7 -3.100 16.276 -5.935 1.00 30.15 O ATOM 80 ND2 ASN A 7 -4.418 16.944 -7.626 1.00 1.52 N ATOM 0 H ASN A 7 -3.994 14.099 -5.062 1.00 24.53 H new ATOM 0 HA ASN A 7 -5.932 14.403 -7.002 1.00 24.41 H new ATOM 0 HB2 ASN A 7 -2.914 14.073 -7.250 1.00 54.54 H new ATOM 0 HB3 ASN A 7 -3.944 14.622 -8.557 1.00 54.54 H new ATOM 0 HD21 ASN A 7 -4.396 17.916 -7.319 1.00 1.52 H new ATOM 0 HD22 ASN A 7 -4.949 16.684 -8.457 1.00 1.52 H new ATOM 87 N LYS A 8 -6.358 12.282 -8.178 1.00 25.51 N ATOM 88 CA LYS A 8 -6.645 11.049 -8.901 1.00 64.44 C ATOM 89 C LYS A 8 -5.763 10.927 -10.140 1.00 52.04 C ATOM 90 O LYS A 8 -5.507 9.825 -10.627 1.00 11.21 O ATOM 91 CB LYS A 8 -8.120 11.002 -9.305 1.00 61.15 C ATOM 92 CG LYS A 8 -9.074 10.985 -8.124 1.00 20.33 C ATOM 93 CD LYS A 8 -9.119 9.617 -7.463 1.00 72.04 C ATOM 94 CE LYS A 8 -10.504 9.309 -6.914 1.00 25.23 C ATOM 95 NZ LYS A 8 -10.668 7.861 -6.605 1.00 11.42 N ATOM 0 H LYS A 8 -7.127 12.952 -8.166 1.00 25.51 H new ATOM 0 HA LYS A 8 -6.429 10.210 -8.239 1.00 64.44 H new ATOM 0 HB2 LYS A 8 -8.344 11.866 -9.930 1.00 61.15 H new ATOM 0 HB3 LYS A 8 -8.293 10.115 -9.914 1.00 61.15 H new ATOM 0 HG2 LYS A 8 -8.764 11.733 -7.394 1.00 20.33 H new ATOM 0 HG3 LYS A 8 -10.074 11.261 -8.459 1.00 20.33 H new ATOM 0 HD2 LYS A 8 -8.835 8.853 -8.186 1.00 72.04 H new ATOM 0 HD3 LYS A 8 -8.389 9.578 -6.655 1.00 72.04 H new ATOM 0 HE2 LYS A 8 -10.675 9.895 -6.011 1.00 25.23 H new ATOM 0 HE3 LYS A 8 -11.258 9.613 -7.639 1.00 25.23 H new ATOM 0 HZ1 LYS A 8 -11.624 7.691 -6.233 1.00 11.42 H new ATOM 0 HZ2 LYS A 8 -10.529 7.303 -7.472 1.00 11.42 H new ATOM 0 HZ3 LYS A 8 -9.965 7.576 -5.894 1.00 11.42 H new ATOM 109 N CYS A 9 -5.301 12.066 -10.646 1.00 24.52 N ATOM 110 CA CYS A 9 -4.447 12.087 -11.827 1.00 42.13 C ATOM 111 C CYS A 9 -5.196 11.563 -13.049 1.00 64.22 C ATOM 112 O CYS A 9 -5.142 10.373 -13.359 1.00 33.41 O ATOM 113 CB CYS A 9 -3.189 11.250 -11.589 1.00 23.15 C ATOM 114 SG CYS A 9 -1.679 11.947 -12.334 1.00 34.45 S ATOM 0 H CYS A 9 -5.504 12.986 -10.256 1.00 24.52 H new ATOM 0 HA CYS A 9 -4.157 13.121 -12.016 1.00 42.13 H new ATOM 0 HB2 CYS A 9 -3.035 11.142 -10.515 1.00 23.15 H new ATOM 0 HB3 CYS A 9 -3.350 10.249 -11.990 1.00 23.15 H new ATOM 119 N TRP A 10 -5.892 12.459 -13.739 1.00 1.24 N ATOM 120 CA TRP A 10 -6.652 12.087 -14.927 1.00 5.31 C ATOM 121 C TRP A 10 -5.719 11.713 -16.074 1.00 13.50 C ATOM 122 O TRP A 10 -4.505 11.626 -15.895 1.00 61.24 O ATOM 123 CB TRP A 10 -7.568 13.236 -15.352 1.00 21.03 C ATOM 124 CG TRP A 10 -9.023 12.881 -15.312 1.00 34.51 C ATOM 125 CD1 TRP A 10 -9.822 12.817 -14.206 1.00 4.14 C ATOM 126 CD2 TRP A 10 -9.853 12.538 -16.428 1.00 24.14 C ATOM 127 NE1 TRP A 10 -11.097 12.456 -14.566 1.00 72.34 N ATOM 128 CE2 TRP A 10 -11.143 12.279 -15.924 1.00 4.40 C ATOM 129 CE3 TRP A 10 -9.632 12.426 -17.803 1.00 2.31 C ATOM 130 CZ2 TRP A 10 -12.204 11.916 -16.748 1.00 70.43 C ATOM 131 CZ3 TRP A 10 -10.686 12.065 -18.620 1.00 33.24 C ATOM 132 CH2 TRP A 10 -11.959 11.814 -18.091 1.00 34.32 C ATOM 0 H TRP A 10 -5.946 13.448 -13.497 1.00 1.24 H new ATOM 0 HA TRP A 10 -7.262 11.218 -14.681 1.00 5.31 H new ATOM 0 HB2 TRP A 10 -7.392 14.092 -14.700 1.00 21.03 H new ATOM 0 HB3 TRP A 10 -7.305 13.546 -16.363 1.00 21.03 H new ATOM 0 HD1 TRP A 10 -9.498 13.021 -13.196 1.00 4.14 H new ATOM 0 HE1 TRP A 10 -11.883 12.339 -13.926 1.00 72.34 H new ATOM 0 HE3 TRP A 10 -8.654 12.618 -18.220 1.00 2.31 H new ATOM 0 HZ2 TRP A 10 -13.186 11.722 -16.342 1.00 70.43 H new ATOM 0 HZ3 TRP A 10 -10.526 11.975 -19.684 1.00 33.24 H new ATOM 0 HH2 TRP A 10 -12.763 11.535 -18.756 1.00 34.32 H new ATOM 143 N ALA A 11 -6.295 11.494 -17.251 1.00 52.35 N ATOM 144 CA ALA A 11 -5.515 11.132 -18.428 1.00 44.10 C ATOM 145 C ALA A 11 -4.809 12.350 -19.015 1.00 72.00 C ATOM 146 O ALA A 11 -5.436 13.378 -19.272 1.00 13.24 O ATOM 147 CB ALA A 11 -6.408 10.482 -19.474 1.00 63.12 C ATOM 0 H ALA A 11 -7.299 11.561 -17.415 1.00 52.35 H new ATOM 0 HA ALA A 11 -4.753 10.416 -18.122 1.00 44.10 H new ATOM 0 HB1 ALA A 11 -5.812 10.217 -20.347 1.00 63.12 H new ATOM 0 HB2 ALA A 11 -6.861 9.582 -19.057 1.00 63.12 H new ATOM 0 HB3 ALA A 11 -7.192 11.180 -19.768 1.00 63.12 H new ATOM 153 N ILE A 12 -3.503 12.227 -19.224 1.00 41.35 N ATOM 154 CA ILE A 12 -2.713 13.319 -19.782 1.00 33.54 C ATOM 155 C ILE A 12 -3.213 13.706 -21.169 1.00 52.21 C ATOM 156 O ILE A 12 -3.268 12.876 -22.075 1.00 64.22 O ATOM 157 CB ILE A 12 -1.222 12.945 -19.871 1.00 43.44 C ATOM 158 CG1 ILE A 12 -0.709 12.473 -18.509 1.00 42.53 C ATOM 159 CG2 ILE A 12 -0.408 14.131 -20.368 1.00 51.10 C ATOM 160 CD1 ILE A 12 -0.732 13.552 -17.448 1.00 64.54 C ATOM 0 H ILE A 12 -2.969 11.383 -19.016 1.00 41.35 H new ATOM 0 HA ILE A 12 -2.827 14.168 -19.108 1.00 33.54 H new ATOM 0 HB ILE A 12 -1.110 12.127 -20.583 1.00 43.44 H new ATOM 0 HG12 ILE A 12 -1.315 11.631 -18.173 1.00 42.53 H new ATOM 0 HG13 ILE A 12 0.311 12.106 -18.621 1.00 42.53 H new ATOM 0 HG21 ILE A 12 0.644 13.852 -20.426 1.00 51.10 H new ATOM 0 HG22 ILE A 12 -0.760 14.425 -21.357 1.00 51.10 H new ATOM 0 HG23 ILE A 12 -0.524 14.967 -19.678 1.00 51.10 H new ATOM 0 HD11 ILE A 12 -0.355 13.147 -16.509 1.00 64.54 H new ATOM 0 HD12 ILE A 12 -0.103 14.385 -17.762 1.00 64.54 H new ATOM 0 HD13 ILE A 12 -1.755 13.902 -17.308 1.00 64.54 H new ATOM 172 N GLY A 13 -3.576 14.975 -21.328 1.00 51.44 N ATOM 173 CA GLY A 13 -4.065 15.452 -22.609 1.00 32.01 C ATOM 174 C GLY A 13 -5.572 15.618 -22.629 1.00 2.34 C ATOM 175 O GLY A 13 -6.124 16.245 -23.534 1.00 23.11 O ATOM 0 H GLY A 13 -3.540 15.681 -20.593 1.00 51.44 H new ATOM 0 HA2 GLY A 13 -3.594 16.407 -22.841 1.00 32.01 H new ATOM 0 HA3 GLY A 13 -3.769 14.752 -23.391 1.00 32.01 H new ATOM 179 N THR A 14 -6.241 15.054 -21.628 1.00 12.42 N ATOM 180 CA THR A 14 -7.693 15.141 -21.535 1.00 70.40 C ATOM 181 C THR A 14 -8.121 16.364 -20.733 1.00 30.04 C ATOM 182 O THR A 14 -7.286 17.080 -20.178 1.00 71.41 O ATOM 183 CB THR A 14 -8.290 13.879 -20.884 1.00 32.13 C ATOM 184 OG1 THR A 14 -7.341 12.808 -20.929 1.00 3.00 O ATOM 185 CG2 THR A 14 -9.570 13.459 -21.591 1.00 20.02 C ATOM 0 H THR A 14 -5.800 14.532 -20.870 1.00 12.42 H new ATOM 0 HA THR A 14 -8.070 15.229 -22.554 1.00 70.40 H new ATOM 0 HB THR A 14 -8.526 14.111 -19.845 1.00 32.13 H new ATOM 0 HG1 THR A 14 -6.613 12.990 -20.299 1.00 3.00 H new ATOM 0 HG21 THR A 14 -9.973 12.566 -21.114 1.00 20.02 H new ATOM 0 HG22 THR A 14 -10.301 14.265 -21.529 1.00 20.02 H new ATOM 0 HG23 THR A 14 -9.354 13.245 -22.638 1.00 20.02 H new ATOM 193 N THR A 15 -9.428 16.600 -20.673 1.00 71.44 N ATOM 194 CA THR A 15 -9.967 17.737 -19.939 1.00 12.12 C ATOM 195 C THR A 15 -10.045 17.440 -18.446 1.00 12.44 C ATOM 196 O THR A 15 -10.144 16.283 -18.036 1.00 44.15 O ATOM 197 CB THR A 15 -11.369 18.122 -20.448 1.00 71.52 C ATOM 198 OG1 THR A 15 -11.893 17.077 -21.275 1.00 73.23 O ATOM 199 CG2 THR A 15 -11.321 19.422 -21.235 1.00 40.52 C ATOM 0 H THR A 15 -10.133 16.018 -21.125 1.00 71.44 H new ATOM 0 HA THR A 15 -9.286 18.572 -20.106 1.00 12.12 H new ATOM 0 HB THR A 15 -12.019 18.263 -19.585 1.00 71.52 H new ATOM 0 HG1 THR A 15 -12.785 17.328 -21.593 1.00 73.23 H new ATOM 0 HG21 THR A 15 -12.323 19.673 -21.584 1.00 40.52 H new ATOM 0 HG22 THR A 15 -10.949 20.222 -20.594 1.00 40.52 H new ATOM 0 HG23 THR A 15 -10.657 19.305 -22.092 1.00 40.52 H new ATOM 207 N CYS A 16 -10.001 18.492 -17.635 1.00 14.30 N ATOM 208 CA CYS A 16 -10.067 18.345 -16.186 1.00 54.11 C ATOM 209 C CYS A 16 -11.513 18.394 -15.700 1.00 20.23 C ATOM 210 O CYS A 16 -12.424 18.718 -16.461 1.00 74.40 O ATOM 211 CB CYS A 16 -9.251 19.444 -15.503 1.00 63.11 C ATOM 212 SG CYS A 16 -7.588 19.682 -16.209 1.00 12.12 S ATOM 0 H CYS A 16 -9.920 19.456 -17.957 1.00 14.30 H new ATOM 0 HA CYS A 16 -9.646 17.374 -15.925 1.00 54.11 H new ATOM 0 HB2 CYS A 16 -9.800 20.383 -15.569 1.00 63.11 H new ATOM 0 HB3 CYS A 16 -9.154 19.205 -14.444 1.00 63.11 H new ATOM 217 N SER A 17 -11.714 18.070 -14.426 1.00 53.13 N ATOM 218 CA SER A 17 -13.049 18.073 -13.839 1.00 2.34 C ATOM 219 C SER A 17 -12.986 18.405 -12.351 1.00 13.42 C ATOM 220 O SER A 17 -13.885 18.054 -11.587 1.00 33.23 O ATOM 221 CB SER A 17 -13.722 16.714 -14.042 1.00 3.45 C ATOM 222 OG SER A 17 -15.021 16.865 -14.588 1.00 4.13 O ATOM 0 H SER A 17 -10.970 17.802 -13.781 1.00 53.13 H new ATOM 0 HA SER A 17 -13.639 18.840 -14.341 1.00 2.34 H new ATOM 0 HB2 SER A 17 -13.114 16.099 -14.706 1.00 3.45 H new ATOM 0 HB3 SER A 17 -13.783 16.189 -13.089 1.00 3.45 H new ATOM 0 HG SER A 17 -15.429 15.982 -14.710 1.00 4.13 H new ATOM 228 N ASP A 18 -11.918 19.085 -11.947 1.00 74.42 N ATOM 229 CA ASP A 18 -11.737 19.466 -10.551 1.00 54.04 C ATOM 230 C ASP A 18 -11.760 18.239 -9.645 1.00 62.14 C ATOM 231 O ASP A 18 -11.621 17.108 -10.112 1.00 1.01 O ATOM 232 CB ASP A 18 -12.827 20.451 -10.124 1.00 61.31 C ATOM 233 CG ASP A 18 -12.287 21.570 -9.255 1.00 75.22 C ATOM 234 OD1 ASP A 18 -11.169 21.419 -8.721 1.00 40.11 O ATOM 235 OD2 ASP A 18 -12.984 22.596 -9.109 1.00 12.15 O ATOM 0 H ASP A 18 -11.165 19.384 -12.567 1.00 74.42 H new ATOM 0 HA ASP A 18 -10.764 19.948 -10.455 1.00 54.04 H new ATOM 0 HB2 ASP A 18 -13.295 20.877 -11.011 1.00 61.31 H new ATOM 0 HB3 ASP A 18 -13.604 19.915 -9.580 1.00 61.31 H new ATOM 240 N ASP A 19 -11.934 18.470 -8.349 1.00 53.20 N ATOM 241 CA ASP A 19 -11.975 17.384 -7.377 1.00 62.41 C ATOM 242 C ASP A 19 -10.678 16.581 -7.406 1.00 31.54 C ATOM 243 O ASP A 19 -10.695 15.351 -7.332 1.00 42.40 O ATOM 244 CB ASP A 19 -13.165 16.465 -7.657 1.00 62.51 C ATOM 245 CG ASP A 19 -14.465 17.018 -7.109 1.00 33.02 C ATOM 246 OD1 ASP A 19 -15.099 17.842 -7.801 1.00 43.24 O ATOM 247 OD2 ASP A 19 -14.850 16.626 -5.987 1.00 53.34 O ATOM 0 H ASP A 19 -12.049 19.400 -7.947 1.00 53.20 H new ATOM 0 HA ASP A 19 -12.089 17.821 -6.385 1.00 62.41 H new ATOM 0 HB2 ASP A 19 -13.261 16.318 -8.733 1.00 62.51 H new ATOM 0 HB3 ASP A 19 -12.976 15.486 -7.217 1.00 62.51 H new ATOM 252 N CYS A 20 -9.555 17.283 -7.514 1.00 34.11 N ATOM 253 CA CYS A 20 -8.249 16.637 -7.554 1.00 32.51 C ATOM 254 C CYS A 20 -8.143 15.698 -8.752 1.00 74.23 C ATOM 255 O CYS A 20 -7.316 14.786 -8.769 1.00 34.15 O ATOM 256 CB CYS A 20 -8.002 15.859 -6.260 1.00 21.04 C ATOM 257 SG CYS A 20 -6.599 16.479 -5.276 1.00 73.03 S ATOM 0 H CYS A 20 -9.524 18.301 -7.575 1.00 34.11 H new ATOM 0 HA CYS A 20 -7.490 17.413 -7.654 1.00 32.51 H new ATOM 0 HB2 CYS A 20 -8.904 15.895 -5.649 1.00 21.04 H new ATOM 0 HB3 CYS A 20 -7.825 14.812 -6.506 1.00 21.04 H new ATOM 262 N ASP A 21 -8.986 15.928 -9.753 1.00 41.12 N ATOM 263 CA ASP A 21 -8.987 15.105 -10.957 1.00 22.43 C ATOM 264 C ASP A 21 -7.582 14.996 -11.542 1.00 32.22 C ATOM 265 O ASP A 21 -7.051 13.897 -11.708 1.00 4.51 O ATOM 266 CB ASP A 21 -9.943 15.687 -11.999 1.00 1.45 C ATOM 267 CG ASP A 21 -11.282 14.976 -12.018 1.00 65.00 C ATOM 268 OD1 ASP A 21 -11.799 14.654 -10.928 1.00 2.24 O ATOM 269 OD2 ASP A 21 -11.812 14.742 -13.124 1.00 33.34 O ATOM 0 H ASP A 21 -9.678 16.678 -9.754 1.00 41.12 H new ATOM 0 HA ASP A 21 -9.326 14.106 -10.683 1.00 22.43 H new ATOM 0 HB2 ASP A 21 -10.100 16.746 -11.792 1.00 1.45 H new ATOM 0 HB3 ASP A 21 -9.485 15.619 -12.986 1.00 1.45 H new ATOM 274 N CYS A 22 -6.986 16.142 -11.854 1.00 32.24 N ATOM 275 CA CYS A 22 -5.644 16.176 -12.422 1.00 11.52 C ATOM 276 C CYS A 22 -4.588 16.011 -11.333 1.00 20.41 C ATOM 277 O CYS A 22 -4.905 15.991 -10.143 1.00 43.21 O ATOM 278 CB CYS A 22 -5.418 17.492 -13.170 1.00 74.44 C ATOM 279 SG CYS A 22 -4.422 17.323 -14.686 1.00 61.10 S ATOM 0 H CYS A 22 -7.412 17.060 -11.723 1.00 32.24 H new ATOM 0 HA CYS A 22 -5.552 15.346 -13.122 1.00 11.52 H new ATOM 0 HB2 CYS A 22 -6.386 17.921 -13.430 1.00 74.44 H new ATOM 0 HB3 CYS A 22 -4.926 18.198 -12.501 1.00 74.44 H new ATOM 284 N CYS A 23 -3.331 15.891 -11.748 1.00 55.55 N ATOM 285 CA CYS A 23 -2.228 15.727 -10.810 1.00 44.15 C ATOM 286 C CYS A 23 -1.681 17.082 -10.370 1.00 54.33 C ATOM 287 O CYS A 23 -1.913 18.110 -11.008 1.00 61.30 O ATOM 288 CB CYS A 23 -1.111 14.897 -11.445 1.00 64.55 C ATOM 289 SG CYS A 23 -1.056 13.166 -10.878 1.00 3.54 S ATOM 0 H CYS A 23 -3.051 15.904 -12.729 1.00 55.55 H new ATOM 0 HA CYS A 23 -2.606 15.205 -9.931 1.00 44.15 H new ATOM 0 HB2 CYS A 23 -1.234 14.910 -12.528 1.00 64.55 H new ATOM 0 HB3 CYS A 23 -0.153 15.370 -11.228 1.00 64.55 H new ATOM 294 N PRO A 24 -0.938 17.086 -9.254 1.00 12.22 N ATOM 295 CA PRO A 24 -0.343 18.308 -8.704 1.00 23.55 C ATOM 296 C PRO A 24 0.787 18.845 -9.575 1.00 24.01 C ATOM 297 O PRO A 24 0.826 20.033 -9.892 1.00 44.15 O ATOM 298 CB PRO A 24 0.198 17.857 -7.344 1.00 41.12 C ATOM 299 CG PRO A 24 0.437 16.395 -7.497 1.00 65.34 C ATOM 300 CD PRO A 24 -0.621 15.899 -8.443 1.00 34.41 C ATOM 0 HA PRO A 24 -1.066 19.122 -8.643 1.00 23.55 H new ATOM 0 HB2 PRO A 24 1.118 18.384 -7.089 1.00 41.12 H new ATOM 0 HB3 PRO A 24 -0.517 18.060 -6.547 1.00 41.12 H new ATOM 0 HG2 PRO A 24 1.435 16.202 -7.891 1.00 65.34 H new ATOM 0 HG3 PRO A 24 0.370 15.886 -6.535 1.00 65.34 H new ATOM 0 HD2 PRO A 24 -0.256 15.077 -9.059 1.00 34.41 H new ATOM 0 HD3 PRO A 24 -1.497 15.532 -7.909 1.00 34.41 H new ATOM 308 N GLU A 25 1.704 17.962 -9.958 1.00 63.12 N ATOM 309 CA GLU A 25 2.835 18.350 -10.793 1.00 22.40 C ATOM 310 C GLU A 25 2.362 18.827 -12.163 1.00 71.41 C ATOM 311 O GLU A 25 3.098 19.496 -12.888 1.00 43.33 O ATOM 312 CB GLU A 25 3.803 17.176 -10.956 1.00 4.12 C ATOM 313 CG GLU A 25 5.026 17.267 -10.058 1.00 61.42 C ATOM 314 CD GLU A 25 6.268 17.708 -10.807 1.00 64.34 C ATOM 315 OE1 GLU A 25 6.580 17.095 -11.850 1.00 42.54 O ATOM 316 OE2 GLU A 25 6.929 18.664 -10.351 1.00 53.32 O ATOM 0 H GLU A 25 1.686 16.974 -9.704 1.00 63.12 H new ATOM 0 HA GLU A 25 3.352 19.173 -10.300 1.00 22.40 H new ATOM 0 HB2 GLU A 25 3.274 16.247 -10.742 1.00 4.12 H new ATOM 0 HB3 GLU A 25 4.128 17.126 -11.995 1.00 4.12 H new ATOM 0 HG2 GLU A 25 4.826 17.969 -9.248 1.00 61.42 H new ATOM 0 HG3 GLU A 25 5.209 16.295 -9.600 1.00 61.42 H new ATOM 323 N HIS A 26 1.128 18.476 -12.511 1.00 52.33 N ATOM 324 CA HIS A 26 0.555 18.868 -13.794 1.00 41.23 C ATOM 325 C HIS A 26 -0.467 19.986 -13.614 1.00 51.41 C ATOM 326 O HIS A 26 -0.803 20.359 -12.489 1.00 42.35 O ATOM 327 CB HIS A 26 -0.102 17.665 -14.472 1.00 44.42 C ATOM 328 CG HIS A 26 0.819 16.496 -14.641 1.00 2.15 C ATOM 329 ND1 HIS A 26 1.279 15.742 -13.582 1.00 31.23 N ATOM 330 CD2 HIS A 26 1.365 15.952 -15.753 1.00 73.23 C ATOM 331 CE1 HIS A 26 2.069 14.785 -14.036 1.00 13.12 C ATOM 332 NE2 HIS A 26 2.137 14.890 -15.351 1.00 1.23 N ATOM 0 H HIS A 26 0.506 17.921 -11.923 1.00 52.33 H new ATOM 0 HA HIS A 26 1.362 19.236 -14.427 1.00 41.23 H new ATOM 0 HB2 HIS A 26 -0.966 17.354 -13.885 1.00 44.42 H new ATOM 0 HB3 HIS A 26 -0.474 17.968 -15.451 1.00 44.42 H new ATOM 0 HD2 HIS A 26 1.220 16.290 -16.768 1.00 73.23 H new ATOM 0 HE1 HIS A 26 2.573 14.043 -13.434 1.00 13.12 H new ATOM 0 HE2 HIS A 26 2.675 14.281 -15.967 1.00 1.23 H new ATOM 340 N HIS A 27 -0.958 20.518 -14.729 1.00 51.21 N ATOM 341 CA HIS A 27 -1.942 21.594 -14.694 1.00 11.31 C ATOM 342 C HIS A 27 -2.955 21.441 -15.824 1.00 53.03 C ATOM 343 O HIS A 27 -2.920 20.466 -16.576 1.00 34.15 O ATOM 344 CB HIS A 27 -1.248 22.953 -14.797 1.00 24.54 C ATOM 345 CG HIS A 27 -1.871 24.010 -13.939 1.00 3.25 C ATOM 346 ND1 HIS A 27 -2.495 23.924 -12.740 1.00 30.11 N flip ATOM 347 CD2 HIS A 27 -1.897 25.344 -14.288 1.00 42.35 C flip ATOM 348 CE1 HIS A 27 -2.882 25.195 -12.391 1.00 63.21 C flip ATOM 349 NE2 HIS A 27 -2.509 26.033 -13.341 1.00 24.42 N flip ATOM 0 H HIS A 27 -0.691 20.222 -15.668 1.00 51.21 H new ATOM 0 HA HIS A 27 -2.472 21.536 -13.743 1.00 11.31 H new ATOM 0 HB2 HIS A 27 -0.201 22.839 -14.516 1.00 24.54 H new ATOM 0 HB3 HIS A 27 -1.265 23.283 -15.836 1.00 24.54 H new ATOM 0 HD2 HIS A 27 -1.482 25.761 -15.194 1.00 42.35 H new ATOM 0 HE1 HIS A 27 -3.406 25.465 -11.486 1.00 63.21 H new ATOM 0 HE2 HIS A 27 -2.667 27.041 -13.343 1.00 24.42 H new ATOM 357 N CYS A 28 -3.858 22.410 -15.939 1.00 23.31 N ATOM 358 CA CYS A 28 -4.882 22.383 -16.976 1.00 62.31 C ATOM 359 C CYS A 28 -4.666 23.509 -17.983 1.00 13.02 C ATOM 360 O CYS A 28 -4.953 24.673 -17.700 1.00 33.31 O ATOM 361 CB CYS A 28 -6.273 22.502 -16.351 1.00 74.44 C ATOM 362 SG CYS A 28 -7.535 21.450 -17.140 1.00 23.01 S ATOM 0 H CYS A 28 -3.901 23.224 -15.326 1.00 23.31 H new ATOM 0 HA CYS A 28 -4.807 21.431 -17.501 1.00 62.31 H new ATOM 0 HB2 CYS A 28 -6.208 22.243 -15.294 1.00 74.44 H new ATOM 0 HB3 CYS A 28 -6.596 23.542 -16.405 1.00 74.44 H new ATOM 367 N HIS A 29 -4.159 23.155 -19.159 1.00 71.34 N ATOM 368 CA HIS A 29 -3.906 24.135 -20.209 1.00 44.11 C ATOM 369 C HIS A 29 -5.210 24.574 -20.869 1.00 5.35 C ATOM 370 O HIS A 29 -6.038 23.744 -21.243 1.00 53.34 O ATOM 371 CB HIS A 29 -2.959 23.555 -21.260 1.00 71.24 C ATOM 372 CG HIS A 29 -1.957 24.542 -21.775 1.00 15.42 C ATOM 373 ND1 HIS A 29 -2.117 25.907 -21.656 1.00 63.05 N ATOM 374 CD2 HIS A 29 -0.777 24.357 -22.411 1.00 74.41 C ATOM 375 CE1 HIS A 29 -1.079 26.518 -22.199 1.00 61.24 C ATOM 376 NE2 HIS A 29 -0.251 25.599 -22.664 1.00 51.53 N ATOM 0 H HIS A 29 -3.915 22.197 -19.409 1.00 71.34 H new ATOM 0 HA HIS A 29 -3.439 25.008 -19.752 1.00 44.11 H new ATOM 0 HB2 HIS A 29 -2.430 22.704 -20.830 1.00 71.24 H new ATOM 0 HB3 HIS A 29 -3.546 23.176 -22.096 1.00 71.24 H new ATOM 0 HD2 HIS A 29 -0.332 23.408 -22.671 1.00 74.41 H new ATOM 0 HE1 HIS A 29 -0.932 27.587 -22.254 1.00 61.24 H new ATOM 0 HE2 HIS A 29 0.635 25.783 -23.135 1.00 51.53 H new ATOM 384 N CYS A 30 -5.385 25.884 -21.006 1.00 52.24 N ATOM 385 CA CYS A 30 -6.588 26.435 -21.619 1.00 71.31 C ATOM 386 C CYS A 30 -6.381 27.896 -22.008 1.00 22.40 C ATOM 387 O CYS A 30 -6.976 28.807 -21.434 1.00 12.44 O ATOM 388 CB CYS A 30 -7.775 26.314 -20.661 1.00 3.12 C ATOM 389 SG CYS A 30 -9.370 26.013 -21.487 1.00 51.30 S ATOM 0 H CYS A 30 -4.709 26.584 -20.701 1.00 52.24 H new ATOM 0 HA CYS A 30 -6.799 25.863 -22.523 1.00 71.31 H new ATOM 0 HB2 CYS A 30 -7.582 25.501 -19.961 1.00 3.12 H new ATOM 0 HB3 CYS A 30 -7.849 27.229 -20.074 1.00 3.12 H new ATOM 394 N PRO A 31 -5.516 28.125 -23.007 1.00 72.35 N ATOM 395 CA PRO A 31 -5.211 29.472 -23.497 1.00 4.55 C ATOM 396 C PRO A 31 -6.386 30.100 -24.238 1.00 43.32 C ATOM 397 O PRO A 31 -6.211 30.713 -25.291 1.00 13.21 O ATOM 398 CB PRO A 31 -4.036 29.246 -24.451 1.00 24.50 C ATOM 399 CG PRO A 31 -4.181 27.833 -24.902 1.00 21.05 C ATOM 400 CD PRO A 31 -4.771 27.086 -23.738 1.00 23.34 C ATOM 0 HA PRO A 31 -4.989 30.161 -22.682 1.00 4.55 H new ATOM 0 HB2 PRO A 31 -4.072 29.936 -25.294 1.00 24.50 H new ATOM 0 HB3 PRO A 31 -3.082 29.405 -23.949 1.00 24.50 H new ATOM 0 HG2 PRO A 31 -4.828 27.767 -25.777 1.00 21.05 H new ATOM 0 HG3 PRO A 31 -3.216 27.413 -25.187 1.00 21.05 H new ATOM 0 HD2 PRO A 31 -5.426 26.280 -24.068 1.00 23.34 H new ATOM 0 HD3 PRO A 31 -3.998 26.634 -23.117 1.00 23.34 H new ATOM 408 N ALA A 32 -7.582 29.944 -23.682 1.00 34.23 N ATOM 409 CA ALA A 32 -8.786 30.498 -24.290 1.00 21.24 C ATOM 410 C ALA A 32 -8.798 32.020 -24.196 1.00 24.34 C ATOM 411 O ALA A 32 -8.331 32.594 -23.213 1.00 14.41 O ATOM 412 CB ALA A 32 -10.027 29.917 -23.628 1.00 63.41 C ATOM 0 H ALA A 32 -7.744 29.438 -22.811 1.00 34.23 H new ATOM 0 HA ALA A 32 -8.789 30.225 -25.345 1.00 21.24 H new ATOM 0 HB1 ALA A 32 -10.918 30.339 -24.092 1.00 63.41 H new ATOM 0 HB2 ALA A 32 -10.032 28.834 -23.752 1.00 63.41 H new ATOM 0 HB3 ALA A 32 -10.021 30.161 -22.566 1.00 63.41 H new ATOM 418 N GLY A 33 -9.333 32.668 -25.226 1.00 34.33 N ATOM 419 CA GLY A 33 -9.395 34.118 -25.239 1.00 63.44 C ATOM 420 C GLY A 33 -8.830 34.710 -26.515 1.00 60.23 C ATOM 421 O GLY A 33 -8.359 33.984 -27.391 1.00 24.53 O ATOM 0 H GLY A 33 -9.725 32.215 -26.052 1.00 34.33 H new ATOM 0 HA2 GLY A 33 -10.431 34.436 -25.122 1.00 63.44 H new ATOM 0 HA3 GLY A 33 -8.843 34.510 -24.385 1.00 63.44 H new ATOM 425 N LYS A 34 -8.878 36.033 -26.623 1.00 53.24 N ATOM 426 CA LYS A 34 -8.368 36.724 -27.802 1.00 12.23 C ATOM 427 C LYS A 34 -6.887 36.425 -28.009 1.00 2.41 C ATOM 428 O LYS A 34 -6.302 35.612 -27.293 1.00 53.21 O ATOM 429 CB LYS A 34 -8.581 38.234 -27.665 1.00 23.41 C ATOM 430 CG LYS A 34 -7.642 38.892 -26.669 1.00 11.13 C ATOM 431 CD LYS A 34 -8.373 39.896 -25.793 1.00 73.11 C ATOM 432 CE LYS A 34 -7.449 40.500 -24.747 1.00 35.24 C ATOM 433 NZ LYS A 34 -6.848 41.780 -25.211 1.00 2.52 N ATOM 0 H LYS A 34 -9.265 36.649 -25.908 1.00 53.24 H new ATOM 0 HA LYS A 34 -8.918 36.363 -28.671 1.00 12.23 H new ATOM 0 HB2 LYS A 34 -8.448 38.701 -28.641 1.00 23.41 H new ATOM 0 HB3 LYS A 34 -9.610 38.421 -27.360 1.00 23.41 H new ATOM 0 HG2 LYS A 34 -7.182 38.128 -26.042 1.00 11.13 H new ATOM 0 HG3 LYS A 34 -6.836 39.394 -27.204 1.00 11.13 H new ATOM 0 HD2 LYS A 34 -8.788 40.689 -26.415 1.00 73.11 H new ATOM 0 HD3 LYS A 34 -9.212 39.406 -25.299 1.00 73.11 H new ATOM 0 HE2 LYS A 34 -8.007 40.673 -23.827 1.00 35.24 H new ATOM 0 HE3 LYS A 34 -6.656 39.791 -24.510 1.00 35.24 H new ATOM 0 HZ1 LYS A 34 -6.225 42.160 -24.470 1.00 2.52 H new ATOM 0 HZ2 LYS A 34 -6.295 41.611 -26.075 1.00 2.52 H new ATOM 0 HZ3 LYS A 34 -7.604 42.465 -25.412 1.00 2.52 H new ATOM 447 N TRP A 35 -6.286 37.089 -28.990 1.00 72.52 N ATOM 448 CA TRP A 35 -4.872 36.894 -29.290 1.00 0.31 C ATOM 449 C TRP A 35 -4.589 35.443 -29.662 1.00 4.14 C ATOM 450 O TRP A 35 -4.556 34.565 -28.798 1.00 11.51 O ATOM 451 CB TRP A 35 -4.015 37.303 -28.091 1.00 3.30 C ATOM 452 CG TRP A 35 -2.591 36.845 -28.195 1.00 14.43 C ATOM 453 CD1 TRP A 35 -2.013 35.809 -27.519 1.00 44.12 C ATOM 454 CD2 TRP A 35 -1.568 37.410 -29.021 1.00 64.12 C ATOM 455 NE1 TRP A 35 -0.691 35.695 -27.876 1.00 45.41 N ATOM 456 CE2 TRP A 35 -0.393 36.665 -28.797 1.00 12.13 C ATOM 457 CE3 TRP A 35 -1.529 38.470 -29.930 1.00 50.34 C ATOM 458 CZ2 TRP A 35 0.804 36.950 -29.448 1.00 21.42 C ATOM 459 CZ3 TRP A 35 -0.340 38.752 -30.576 1.00 21.44 C ATOM 460 CH2 TRP A 35 0.813 37.993 -30.333 1.00 2.43 C ATOM 0 H TRP A 35 -6.755 37.767 -29.591 1.00 72.52 H new ATOM 0 HA TRP A 35 -4.617 37.524 -30.142 1.00 0.31 H new ATOM 0 HB2 TRP A 35 -4.034 38.388 -27.993 1.00 3.30 H new ATOM 0 HB3 TRP A 35 -4.455 36.893 -27.182 1.00 3.30 H new ATOM 0 HD1 TRP A 35 -2.520 35.173 -26.809 1.00 44.12 H new ATOM 0 HE1 TRP A 35 -0.037 35.001 -27.514 1.00 45.41 H new ATOM 0 HE3 TRP A 35 -2.413 39.059 -30.125 1.00 50.34 H new ATOM 0 HZ2 TRP A 35 1.694 36.368 -29.261 1.00 21.42 H new ATOM 0 HZ3 TRP A 35 -0.299 39.570 -31.279 1.00 21.44 H new ATOM 0 HH2 TRP A 35 1.727 38.236 -30.855 1.00 2.43 H new ATOM 471 N LEU A 36 -4.384 35.196 -30.951 1.00 1.33 N ATOM 472 CA LEU A 36 -4.103 33.850 -31.437 1.00 24.12 C ATOM 473 C LEU A 36 -5.295 32.927 -31.204 1.00 65.04 C ATOM 474 O LEU A 36 -6.182 33.210 -30.400 1.00 33.24 O ATOM 475 CB LEU A 36 -2.862 33.285 -30.742 1.00 73.45 C ATOM 476 CG LEU A 36 -1.595 33.205 -31.594 1.00 25.54 C ATOM 477 CD1 LEU A 36 -0.944 34.574 -31.713 1.00 55.22 C ATOM 478 CD2 LEU A 36 -0.618 32.198 -31.002 1.00 41.44 C ATOM 0 H LEU A 36 -4.407 35.911 -31.679 1.00 1.33 H new ATOM 0 HA LEU A 36 -3.917 33.908 -32.509 1.00 24.12 H new ATOM 0 HB2 LEU A 36 -2.649 33.899 -29.867 1.00 73.45 H new ATOM 0 HB3 LEU A 36 -3.097 32.284 -30.380 1.00 73.45 H new ATOM 0 HG LEU A 36 -1.873 32.869 -32.593 1.00 25.54 H new ATOM 0 HD11 LEU A 36 -0.044 34.497 -32.323 1.00 55.22 H new ATOM 0 HD12 LEU A 36 -1.641 35.269 -32.181 1.00 55.22 H new ATOM 0 HD13 LEU A 36 -0.680 34.939 -30.720 1.00 55.22 H new ATOM 0 HD21 LEU A 36 0.278 32.154 -31.621 1.00 41.44 H new ATOM 0 HD22 LEU A 36 -0.347 32.505 -29.992 1.00 41.44 H new ATOM 0 HD23 LEU A 36 -1.085 31.214 -30.969 1.00 41.44 H new ATOM 490 N PRO A 37 -5.316 31.795 -31.924 1.00 22.05 N ATOM 491 CA PRO A 37 -6.392 30.806 -31.811 1.00 62.20 C ATOM 492 C PRO A 37 -6.367 30.072 -30.475 1.00 32.14 C ATOM 493 O PRO A 37 -5.339 30.023 -29.801 1.00 1.20 O ATOM 494 CB PRO A 37 -6.103 29.836 -32.959 1.00 71.53 C ATOM 495 CG PRO A 37 -4.639 29.962 -33.203 1.00 22.32 C ATOM 496 CD PRO A 37 -4.291 31.393 -32.901 1.00 42.35 C ATOM 0 HA PRO A 37 -7.378 31.268 -31.863 1.00 62.20 H new ATOM 0 HB2 PRO A 37 -6.373 28.814 -32.691 1.00 71.53 H new ATOM 0 HB3 PRO A 37 -6.676 30.094 -33.849 1.00 71.53 H new ATOM 0 HG2 PRO A 37 -4.077 29.281 -32.565 1.00 22.32 H new ATOM 0 HG3 PRO A 37 -4.392 29.709 -34.234 1.00 22.32 H new ATOM 0 HD2 PRO A 37 -3.286 31.484 -32.489 1.00 42.35 H new ATOM 0 HD3 PRO A 37 -4.325 32.013 -33.797 1.00 42.35 H new ATOM 504 N GLY A 38 -7.507 29.501 -30.097 1.00 12.23 N ATOM 505 CA GLY A 38 -7.594 28.777 -28.842 1.00 50.01 C ATOM 506 C GLY A 38 -9.001 28.761 -28.278 1.00 61.11 C ATOM 507 O GLY A 38 -9.368 29.624 -27.480 1.00 3.23 O ATOM 0 H GLY A 38 -8.372 29.527 -30.637 1.00 12.23 H new ATOM 0 HA2 GLY A 38 -7.255 27.752 -28.993 1.00 50.01 H new ATOM 0 HA3 GLY A 38 -6.920 29.232 -28.116 1.00 50.01 H new ATOM 511 N LEU A 39 -9.792 27.778 -28.694 1.00 51.33 N ATOM 512 CA LEU A 39 -11.168 27.654 -28.227 1.00 13.04 C ATOM 513 C LEU A 39 -11.215 27.489 -26.711 1.00 35.01 C ATOM 514 O LEU A 39 -10.209 27.668 -26.025 1.00 20.12 O ATOM 515 CB LEU A 39 -11.852 26.464 -28.902 1.00 62.11 C ATOM 516 CG LEU A 39 -13.226 26.738 -29.514 1.00 32.33 C ATOM 517 CD1 LEU A 39 -13.162 26.655 -31.031 1.00 25.11 C ATOM 518 CD2 LEU A 39 -14.257 25.760 -28.968 1.00 11.51 C ATOM 0 H LEU A 39 -9.504 27.055 -29.354 1.00 51.33 H new ATOM 0 HA LEU A 39 -11.699 28.568 -28.492 1.00 13.04 H new ATOM 0 HB2 LEU A 39 -11.195 26.090 -29.687 1.00 62.11 H new ATOM 0 HB3 LEU A 39 -11.956 25.666 -28.167 1.00 62.11 H new ATOM 0 HG LEU A 39 -13.530 27.748 -29.239 1.00 32.33 H new ATOM 0 HD11 LEU A 39 -14.149 26.853 -31.448 1.00 25.11 H new ATOM 0 HD12 LEU A 39 -12.455 27.394 -31.406 1.00 25.11 H new ATOM 0 HD13 LEU A 39 -12.836 25.658 -31.327 1.00 25.11 H new ATOM 0 HD21 LEU A 39 -15.229 25.969 -29.414 1.00 11.51 H new ATOM 0 HD22 LEU A 39 -13.957 24.741 -29.213 1.00 11.51 H new ATOM 0 HD23 LEU A 39 -14.324 25.868 -27.885 1.00 11.51 H new ATOM 530 N PHE A 40 -12.391 27.145 -26.195 1.00 24.43 N ATOM 531 CA PHE A 40 -12.569 26.954 -24.760 1.00 71.21 C ATOM 532 C PHE A 40 -12.099 25.566 -24.333 1.00 45.42 C ATOM 533 O PHE A 40 -12.279 25.164 -23.184 1.00 14.42 O ATOM 534 CB PHE A 40 -14.038 27.147 -24.377 1.00 61.32 C ATOM 535 CG PHE A 40 -14.228 27.887 -23.084 1.00 51.13 C ATOM 536 CD1 PHE A 40 -13.837 29.211 -22.965 1.00 22.01 C ATOM 537 CD2 PHE A 40 -14.799 27.260 -21.989 1.00 24.43 C ATOM 538 CE1 PHE A 40 -14.010 29.894 -21.776 1.00 50.21 C ATOM 539 CE2 PHE A 40 -14.975 27.938 -20.797 1.00 62.04 C ATOM 540 CZ PHE A 40 -14.581 29.257 -20.691 1.00 42.44 C ATOM 0 H PHE A 40 -13.234 26.993 -26.749 1.00 24.43 H new ATOM 0 HA PHE A 40 -11.964 27.698 -24.242 1.00 71.21 H new ATOM 0 HB2 PHE A 40 -14.545 27.690 -25.175 1.00 61.32 H new ATOM 0 HB3 PHE A 40 -14.517 26.171 -24.301 1.00 61.32 H new ATOM 0 HD1 PHE A 40 -13.392 29.715 -23.811 1.00 22.01 H new ATOM 0 HD2 PHE A 40 -15.111 26.229 -22.067 1.00 24.43 H new ATOM 0 HE1 PHE A 40 -13.699 30.925 -21.695 1.00 50.21 H new ATOM 0 HE2 PHE A 40 -15.420 27.437 -19.950 1.00 62.04 H new ATOM 0 HZ PHE A 40 -14.719 29.790 -19.762 1.00 42.44 H new ATOM 550 N ARG A 41 -11.494 24.840 -25.268 1.00 35.44 N ATOM 551 CA ARG A 41 -10.999 23.497 -24.990 1.00 34.23 C ATOM 552 C ARG A 41 -9.794 23.544 -24.056 1.00 3.42 C ATOM 553 O ARG A 41 -8.971 24.457 -24.133 1.00 2.22 O ATOM 554 CB ARG A 41 -10.621 22.790 -26.293 1.00 32.14 C ATOM 555 CG ARG A 41 -9.694 23.604 -27.180 1.00 72.14 C ATOM 556 CD ARG A 41 -10.240 23.723 -28.595 1.00 24.41 C ATOM 557 NE ARG A 41 -9.880 22.571 -29.418 1.00 53.34 N ATOM 558 CZ ARG A 41 -8.650 22.341 -29.862 1.00 63.44 C ATOM 559 NH1 ARG A 41 -7.666 23.177 -29.563 1.00 42.41 N ATOM 560 NH2 ARG A 41 -8.401 21.271 -30.607 1.00 34.20 N ATOM 0 H ARG A 41 -11.335 25.159 -26.224 1.00 35.44 H new ATOM 0 HA ARG A 41 -11.795 22.938 -24.499 1.00 34.23 H new ATOM 0 HB2 ARG A 41 -10.142 21.840 -26.055 1.00 32.14 H new ATOM 0 HB3 ARG A 41 -11.530 22.558 -26.848 1.00 32.14 H new ATOM 0 HG2 ARG A 41 -9.562 24.599 -26.755 1.00 72.14 H new ATOM 0 HG3 ARG A 41 -8.710 23.136 -27.207 1.00 72.14 H new ATOM 0 HD2 ARG A 41 -11.325 23.818 -28.558 1.00 24.41 H new ATOM 0 HD3 ARG A 41 -9.856 24.633 -29.057 1.00 24.41 H new ATOM 0 HE ARG A 41 -10.614 21.907 -29.665 1.00 53.34 H new ATOM 0 HH11 ARG A 41 -7.852 24.000 -28.990 1.00 42.41 H new ATOM 0 HH12 ARG A 41 -6.722 22.997 -29.906 1.00 42.41 H new ATOM 0 HH21 ARG A 41 -9.155 20.624 -30.839 1.00 34.20 H new ATOM 0 HH22 ARG A 41 -7.456 21.095 -30.948 1.00 34.20 H new ATOM 574 N CYS A 42 -9.696 22.555 -23.174 1.00 2.54 N ATOM 575 CA CYS A 42 -8.592 22.484 -22.224 1.00 32.13 C ATOM 576 C CYS A 42 -8.023 21.070 -22.157 1.00 30.43 C ATOM 577 O CYS A 42 -8.716 20.094 -22.449 1.00 1.31 O ATOM 578 CB CYS A 42 -9.058 22.924 -20.834 1.00 51.25 C ATOM 579 SG CYS A 42 -10.179 24.360 -20.847 1.00 35.13 S ATOM 0 H CYS A 42 -10.368 21.791 -23.097 1.00 2.54 H new ATOM 0 HA CYS A 42 -7.807 23.158 -22.567 1.00 32.13 H new ATOM 0 HB2 CYS A 42 -9.562 22.088 -20.349 1.00 51.25 H new ATOM 0 HB3 CYS A 42 -8.184 23.164 -20.228 1.00 51.25 H new ATOM 584 N THR A 43 -6.755 20.965 -21.769 1.00 54.55 N ATOM 585 CA THR A 43 -6.092 19.672 -21.665 1.00 31.03 C ATOM 586 C THR A 43 -5.101 19.655 -20.507 1.00 20.44 C ATOM 587 O THR A 43 -4.437 20.654 -20.229 1.00 63.24 O ATOM 588 CB THR A 43 -5.350 19.314 -22.966 1.00 40.11 C ATOM 589 OG1 THR A 43 -4.451 20.370 -23.324 1.00 32.02 O ATOM 590 CG2 THR A 43 -6.334 19.072 -24.101 1.00 44.41 C ATOM 0 H THR A 43 -6.167 21.761 -21.522 1.00 54.55 H new ATOM 0 HA THR A 43 -6.871 18.931 -21.485 1.00 31.03 H new ATOM 0 HB THR A 43 -4.784 18.398 -22.795 1.00 40.11 H new ATOM 0 HG1 THR A 43 -3.982 20.134 -24.151 1.00 32.02 H new ATOM 0 HG21 THR A 43 -5.787 18.821 -25.010 1.00 44.41 H new ATOM 0 HG22 THR A 43 -6.998 18.248 -23.838 1.00 44.41 H new ATOM 0 HG23 THR A 43 -6.923 19.973 -24.270 1.00 44.41 H new ATOM 598 N CYS A 44 -5.005 18.513 -19.833 1.00 40.12 N ATOM 599 CA CYS A 44 -4.094 18.365 -18.704 1.00 73.15 C ATOM 600 C CYS A 44 -2.670 18.101 -19.186 1.00 12.55 C ATOM 601 O CYS A 44 -2.418 17.138 -19.908 1.00 64.02 O ATOM 602 CB CYS A 44 -4.557 17.224 -17.796 1.00 5.13 C ATOM 603 SG CYS A 44 -5.454 17.775 -16.309 1.00 60.21 S ATOM 0 H CYS A 44 -5.547 17.677 -20.049 1.00 40.12 H new ATOM 0 HA CYS A 44 -4.100 19.297 -18.138 1.00 73.15 H new ATOM 0 HB2 CYS A 44 -5.200 16.556 -18.369 1.00 5.13 H new ATOM 0 HB3 CYS A 44 -3.688 16.643 -17.488 1.00 5.13 H new ATOM 608 N GLN A 45 -1.745 18.965 -18.779 1.00 30.43 N ATOM 609 CA GLN A 45 -0.347 18.825 -19.169 1.00 1.24 C ATOM 610 C GLN A 45 0.579 19.137 -17.997 1.00 54.53 C ATOM 611 O GLN A 45 0.251 19.952 -17.134 1.00 23.21 O ATOM 612 CB GLN A 45 -0.029 19.749 -20.345 1.00 52.34 C ATOM 613 CG GLN A 45 -0.649 19.298 -21.658 1.00 13.01 C ATOM 614 CD GLN A 45 -0.370 17.840 -21.964 1.00 74.24 C ATOM 615 OE1 GLN A 45 0.663 17.297 -21.571 1.00 13.41 O ATOM 616 NE2 GLN A 45 -1.293 17.196 -22.670 1.00 64.02 N ATOM 0 H GLN A 45 -1.938 19.768 -18.180 1.00 30.43 H new ATOM 0 HA GLN A 45 -0.183 17.791 -19.473 1.00 1.24 H new ATOM 0 HB2 GLN A 45 -0.382 20.754 -20.112 1.00 52.34 H new ATOM 0 HB3 GLN A 45 1.053 19.811 -20.466 1.00 52.34 H new ATOM 0 HG2 GLN A 45 -1.727 19.458 -21.620 1.00 13.01 H new ATOM 0 HG3 GLN A 45 -0.263 19.916 -22.469 1.00 13.01 H new ATOM 0 HE21 GLN A 45 -2.134 17.685 -22.975 1.00 64.02 H new ATOM 0 HE22 GLN A 45 -1.160 16.213 -22.906 1.00 64.02 H new ATOM 625 N VAL A 46 1.736 18.484 -17.973 1.00 40.35 N ATOM 626 CA VAL A 46 2.710 18.693 -16.908 1.00 73.34 C ATOM 627 C VAL A 46 3.093 20.164 -16.795 1.00 23.24 C ATOM 628 O VAL A 46 3.120 20.889 -17.789 1.00 54.43 O ATOM 629 CB VAL A 46 3.983 17.858 -17.141 1.00 21.01 C ATOM 630 CG1 VAL A 46 4.485 18.035 -18.566 1.00 3.32 C ATOM 631 CG2 VAL A 46 5.060 18.239 -16.136 1.00 70.41 C ATOM 0 H VAL A 46 2.022 17.806 -18.679 1.00 40.35 H new ATOM 0 HA VAL A 46 2.239 18.371 -15.979 1.00 73.34 H new ATOM 0 HB VAL A 46 3.738 16.806 -16.996 1.00 21.01 H new ATOM 0 HG11 VAL A 46 5.385 17.437 -18.712 1.00 3.32 H new ATOM 0 HG12 VAL A 46 3.716 17.709 -19.266 1.00 3.32 H new ATOM 0 HG13 VAL A 46 4.715 19.086 -18.743 1.00 3.32 H new ATOM 0 HG21 VAL A 46 5.953 17.640 -16.315 1.00 70.41 H new ATOM 0 HG22 VAL A 46 5.304 19.296 -16.247 1.00 70.41 H new ATOM 0 HG23 VAL A 46 4.696 18.055 -15.125 1.00 70.41 H new ATOM 641 N THR A 47 3.391 20.599 -15.574 1.00 43.44 N ATOM 642 CA THR A 47 3.773 21.984 -15.329 1.00 42.43 C ATOM 643 C THR A 47 4.935 22.069 -14.346 1.00 34.34 C ATOM 644 O THR A 47 4.951 21.373 -13.331 1.00 24.02 O ATOM 645 CB THR A 47 2.590 22.805 -14.781 1.00 63.31 C ATOM 646 OG1 THR A 47 2.988 24.166 -14.582 1.00 25.42 O ATOM 647 CG2 THR A 47 2.089 22.220 -13.469 1.00 55.42 C ATOM 0 H THR A 47 3.375 20.012 -14.740 1.00 43.44 H new ATOM 0 HA THR A 47 4.081 22.401 -16.288 1.00 42.43 H new ATOM 0 HB THR A 47 1.781 22.768 -15.510 1.00 63.31 H new ATOM 0 HG1 THR A 47 2.431 24.571 -13.885 1.00 25.42 H new ATOM 0 HG21 THR A 47 1.254 22.816 -13.100 1.00 55.42 H new ATOM 0 HG22 THR A 47 1.759 21.194 -13.631 1.00 55.42 H new ATOM 0 HG23 THR A 47 2.894 22.231 -12.735 1.00 55.42 H new ATOM 655 N GLU A 48 5.903 22.926 -14.653 1.00 24.42 N ATOM 656 CA GLU A 48 7.069 23.100 -13.794 1.00 70.31 C ATOM 657 C GLU A 48 7.040 24.462 -13.108 1.00 5.33 C ATOM 658 O GLU A 48 7.610 24.639 -12.031 1.00 21.11 O ATOM 659 CB GLU A 48 8.356 22.953 -14.608 1.00 43.21 C ATOM 660 CG GLU A 48 9.615 23.266 -13.817 1.00 44.13 C ATOM 661 CD GLU A 48 10.879 22.848 -14.543 1.00 43.03 C ATOM 662 OE1 GLU A 48 10.998 21.655 -14.891 1.00 34.55 O ATOM 663 OE2 GLU A 48 11.750 23.716 -14.764 1.00 62.44 O ATOM 0 H GLU A 48 5.903 23.510 -15.489 1.00 24.42 H new ATOM 0 HA GLU A 48 7.043 22.326 -13.027 1.00 70.31 H new ATOM 0 HB2 GLU A 48 8.420 21.934 -14.989 1.00 43.21 H new ATOM 0 HB3 GLU A 48 8.307 23.614 -15.473 1.00 43.21 H new ATOM 0 HG2 GLU A 48 9.655 24.336 -13.613 1.00 44.13 H new ATOM 0 HG3 GLU A 48 9.570 22.759 -12.853 1.00 44.13 H new ATOM 670 N SER A 49 6.373 25.423 -13.740 1.00 25.23 N ATOM 671 CA SER A 49 6.274 26.771 -13.193 1.00 52.02 C ATOM 672 C SER A 49 5.560 26.759 -11.845 1.00 1.22 C ATOM 673 O SER A 49 5.318 25.699 -11.267 1.00 50.14 O ATOM 674 CB SER A 49 5.530 27.686 -14.168 1.00 64.24 C ATOM 675 OG SER A 49 5.955 29.031 -14.031 1.00 21.33 O ATOM 0 H SER A 49 5.893 25.293 -14.631 1.00 25.23 H new ATOM 0 HA SER A 49 7.285 27.152 -13.046 1.00 52.02 H new ATOM 0 HB2 SER A 49 5.702 27.349 -15.190 1.00 64.24 H new ATOM 0 HB3 SER A 49 4.457 27.620 -13.987 1.00 64.24 H new ATOM 0 HG SER A 49 5.466 29.595 -14.666 1.00 21.33 H new ATOM 681 N ASP A 50 5.226 27.946 -11.349 1.00 62.51 N ATOM 682 CA ASP A 50 4.539 28.073 -10.069 1.00 41.51 C ATOM 683 C ASP A 50 3.027 28.112 -10.266 1.00 12.44 C ATOM 684 O ASP A 50 2.331 28.925 -9.656 1.00 42.12 O ATOM 685 CB ASP A 50 5.004 29.335 -9.341 1.00 11.45 C ATOM 686 CG ASP A 50 6.456 29.255 -8.912 1.00 32.12 C ATOM 687 OD1 ASP A 50 7.331 29.658 -9.705 1.00 44.23 O ATOM 688 OD2 ASP A 50 6.717 28.788 -7.783 1.00 74.21 O ATOM 0 H ASP A 50 5.420 28.833 -11.814 1.00 62.51 H new ATOM 0 HA ASP A 50 4.786 27.201 -9.463 1.00 41.51 H new ATOM 0 HB2 ASP A 50 4.868 30.198 -9.993 1.00 11.45 H new ATOM 0 HB3 ASP A 50 4.377 29.496 -8.464 1.00 11.45 H new ATOM 693 N LYS A 51 2.524 27.229 -11.121 1.00 53.24 N ATOM 694 CA LYS A 51 1.094 27.161 -11.399 1.00 50.23 C ATOM 695 C LYS A 51 0.586 25.727 -11.290 1.00 10.15 C ATOM 696 O LYS A 51 0.795 24.913 -12.189 1.00 52.44 O ATOM 697 CB LYS A 51 0.798 27.713 -12.796 1.00 22.22 C ATOM 698 CG LYS A 51 1.519 29.014 -13.101 1.00 1.41 C ATOM 699 CD LYS A 51 0.573 30.054 -13.678 1.00 60.11 C ATOM 700 CE LYS A 51 0.914 31.452 -13.187 1.00 4.33 C ATOM 701 NZ LYS A 51 2.239 31.910 -13.691 1.00 72.52 N ATOM 0 H LYS A 51 3.086 26.550 -11.634 1.00 53.24 H new ATOM 0 HA LYS A 51 0.576 27.769 -10.657 1.00 50.23 H new ATOM 0 HB2 LYS A 51 1.081 26.968 -13.539 1.00 22.22 H new ATOM 0 HB3 LYS A 51 -0.276 27.871 -12.895 1.00 22.22 H new ATOM 0 HG2 LYS A 51 1.974 29.401 -12.189 1.00 1.41 H new ATOM 0 HG3 LYS A 51 2.328 28.826 -13.806 1.00 1.41 H new ATOM 0 HD2 LYS A 51 0.622 30.028 -14.767 1.00 60.11 H new ATOM 0 HD3 LYS A 51 -0.452 29.809 -13.399 1.00 60.11 H new ATOM 0 HE2 LYS A 51 0.141 32.149 -13.511 1.00 4.33 H new ATOM 0 HE3 LYS A 51 0.916 31.463 -12.097 1.00 4.33 H new ATOM 0 HZ1 LYS A 51 2.434 32.867 -13.334 1.00 72.52 H new ATOM 0 HZ2 LYS A 51 2.980 31.259 -13.361 1.00 72.52 H new ATOM 0 HZ3 LYS A 51 2.229 31.924 -14.731 1.00 72.52 H new ATOM 715 N VAL A 52 -0.083 25.424 -10.182 1.00 14.33 N ATOM 716 CA VAL A 52 -0.624 24.089 -9.956 1.00 4.02 C ATOM 717 C VAL A 52 -2.019 24.157 -9.346 1.00 32.21 C ATOM 718 O VAL A 52 -2.441 25.201 -8.851 1.00 31.12 O ATOM 719 CB VAL A 52 0.290 23.263 -9.030 1.00 54.23 C ATOM 720 CG1 VAL A 52 1.549 22.834 -9.767 1.00 70.33 C ATOM 721 CG2 VAL A 52 0.638 24.057 -7.780 1.00 60.21 C ATOM 0 H VAL A 52 -0.263 26.085 -9.427 1.00 14.33 H new ATOM 0 HA VAL A 52 -0.680 23.601 -10.929 1.00 4.02 H new ATOM 0 HB VAL A 52 -0.247 22.365 -8.725 1.00 54.23 H new ATOM 0 HG11 VAL A 52 2.182 22.252 -9.097 1.00 70.33 H new ATOM 0 HG12 VAL A 52 1.276 22.225 -10.629 1.00 70.33 H new ATOM 0 HG13 VAL A 52 2.092 23.717 -10.104 1.00 70.33 H new ATOM 0 HG21 VAL A 52 1.284 23.459 -7.137 1.00 60.21 H new ATOM 0 HG22 VAL A 52 1.156 24.973 -8.063 1.00 60.21 H new ATOM 0 HG23 VAL A 52 -0.276 24.309 -7.242 1.00 60.21 H new ATOM 731 N ASN A 53 -2.731 23.035 -9.385 1.00 53.22 N ATOM 732 CA ASN A 53 -4.081 22.967 -8.836 1.00 64.11 C ATOM 733 C ASN A 53 -4.071 23.234 -7.334 1.00 42.00 C ATOM 734 O ASN A 53 -3.083 22.963 -6.650 1.00 54.43 O ATOM 735 CB ASN A 53 -4.699 21.596 -9.118 1.00 15.33 C ATOM 736 CG ASN A 53 -3.728 20.460 -8.865 1.00 5.05 C ATOM 737 OD1 ASN A 53 -2.736 20.623 -8.154 1.00 1.54 O ATOM 738 ND2 ASN A 53 -4.009 19.300 -9.447 1.00 45.44 N ATOM 0 H ASN A 53 -2.396 22.161 -9.791 1.00 53.22 H new ATOM 0 HA ASN A 53 -4.683 23.736 -9.320 1.00 64.11 H new ATOM 0 HB2 ASN A 53 -5.581 21.463 -8.492 1.00 15.33 H new ATOM 0 HB3 ASN A 53 -5.035 21.559 -10.154 1.00 15.33 H new ATOM 0 HD21 ASN A 53 -3.392 18.499 -9.313 1.00 45.44 H new ATOM 0 HD22 ASN A 53 -4.842 19.210 -10.028 1.00 45.44 H new ATOM 745 N LYS A 54 -5.177 23.766 -6.826 1.00 52.42 N ATOM 746 CA LYS A 54 -5.299 24.069 -5.405 1.00 43.00 C ATOM 747 C LYS A 54 -5.055 22.822 -4.561 1.00 12.45 C ATOM 748 O LYS A 54 -4.698 22.916 -3.386 1.00 30.12 O ATOM 749 CB LYS A 54 -6.685 24.641 -5.101 1.00 52.11 C ATOM 750 CG LYS A 54 -7.048 25.843 -5.956 1.00 73.44 C ATOM 751 CD LYS A 54 -8.529 25.857 -6.298 1.00 21.11 C ATOM 752 CE LYS A 54 -8.896 24.715 -7.234 1.00 11.34 C ATOM 753 NZ LYS A 54 -10.249 24.168 -6.936 1.00 64.41 N ATOM 0 H LYS A 54 -6.003 23.997 -7.378 1.00 52.42 H new ATOM 0 HA LYS A 54 -4.543 24.812 -5.151 1.00 43.00 H new ATOM 0 HB2 LYS A 54 -7.431 23.861 -5.250 1.00 52.11 H new ATOM 0 HB3 LYS A 54 -6.728 24.927 -4.050 1.00 52.11 H new ATOM 0 HG2 LYS A 54 -6.787 26.759 -5.427 1.00 73.44 H new ATOM 0 HG3 LYS A 54 -6.462 25.828 -6.875 1.00 73.44 H new ATOM 0 HD2 LYS A 54 -9.116 25.781 -5.382 1.00 21.11 H new ATOM 0 HD3 LYS A 54 -8.787 26.808 -6.764 1.00 21.11 H new ATOM 0 HE2 LYS A 54 -8.865 25.066 -8.265 1.00 11.34 H new ATOM 0 HE3 LYS A 54 -8.155 23.920 -7.146 1.00 11.34 H new ATOM 0 HZ1 LYS A 54 -10.422 23.329 -7.525 1.00 64.41 H new ATOM 0 HZ2 LYS A 54 -10.303 23.903 -5.932 1.00 64.41 H new ATOM 0 HZ3 LYS A 54 -10.969 24.890 -7.143 1.00 64.41 H new ATOM 767 N CYS A 55 -5.249 21.656 -5.166 1.00 72.33 N ATOM 768 CA CYS A 55 -5.050 20.390 -4.471 1.00 61.00 C ATOM 769 C CYS A 55 -3.604 20.247 -4.006 1.00 65.42 C ATOM 770 O CYS A 55 -2.688 20.869 -4.544 1.00 43.40 O ATOM 771 CB CYS A 55 -5.423 19.219 -5.383 1.00 4.14 C ATOM 772 SG CYS A 55 -6.991 18.404 -4.942 1.00 60.21 S ATOM 0 H CYS A 55 -5.544 21.561 -6.138 1.00 72.33 H new ATOM 0 HA CYS A 55 -5.698 20.379 -3.595 1.00 61.00 H new ATOM 0 HB2 CYS A 55 -5.489 19.579 -6.410 1.00 4.14 H new ATOM 0 HB3 CYS A 55 -4.622 18.481 -5.355 1.00 4.14 H new ATOM 777 N PRO A 56 -3.392 19.406 -2.983 1.00 3.04 N ATOM 778 CA PRO A 56 -2.059 19.160 -2.423 1.00 13.10 C ATOM 779 C PRO A 56 -1.165 18.378 -3.378 1.00 64.04 C ATOM 780 O PRO A 56 -1.618 17.828 -4.382 1.00 73.21 O ATOM 781 CB PRO A 56 -2.349 18.336 -1.166 1.00 71.22 C ATOM 782 CG PRO A 56 -3.653 17.670 -1.442 1.00 62.11 C ATOM 783 CD PRO A 56 -4.436 18.630 -2.293 1.00 55.52 C ATOM 0 HA PRO A 56 -1.522 20.088 -2.226 1.00 13.10 H new ATOM 0 HB2 PRO A 56 -1.562 17.605 -0.982 1.00 71.22 H new ATOM 0 HB3 PRO A 56 -2.408 18.970 -0.282 1.00 71.22 H new ATOM 0 HG2 PRO A 56 -3.505 16.722 -1.959 1.00 62.11 H new ATOM 0 HG3 PRO A 56 -4.182 17.449 -0.515 1.00 62.11 H new ATOM 0 HD2 PRO A 56 -5.080 18.107 -2.999 1.00 55.52 H new ATOM 0 HD3 PRO A 56 -5.079 19.270 -1.689 1.00 55.52 H new ATOM 791 N PRO A 57 0.138 18.325 -3.062 1.00 13.34 N ATOM 792 CA PRO A 57 1.123 17.612 -3.879 1.00 62.23 C ATOM 793 C PRO A 57 0.945 16.099 -3.813 1.00 23.24 C ATOM 794 O PRO A 57 -0.037 15.604 -3.261 1.00 23.45 O ATOM 795 CB PRO A 57 2.462 18.021 -3.259 1.00 75.30 C ATOM 796 CG PRO A 57 2.134 18.374 -1.849 1.00 74.24 C ATOM 797 CD PRO A 57 0.748 18.958 -1.880 1.00 63.13 C ATOM 0 HA PRO A 57 1.033 17.863 -4.936 1.00 62.23 H new ATOM 0 HB2 PRO A 57 3.185 17.207 -3.305 1.00 75.30 H new ATOM 0 HB3 PRO A 57 2.901 18.867 -3.787 1.00 75.30 H new ATOM 0 HG2 PRO A 57 2.172 17.494 -1.207 1.00 74.24 H new ATOM 0 HG3 PRO A 57 2.851 19.091 -1.449 1.00 74.24 H new ATOM 0 HD2 PRO A 57 0.194 18.727 -0.970 1.00 63.13 H new ATOM 0 HD3 PRO A 57 0.771 20.044 -1.973 1.00 63.13 H new ATOM 805 N ALA A 58 1.902 15.370 -4.378 1.00 73.32 N ATOM 806 CA ALA A 58 1.851 13.913 -4.380 1.00 64.04 C ATOM 807 C ALA A 58 3.254 13.315 -4.389 1.00 42.21 C ATOM 808 O ALA A 58 3.628 12.600 -5.318 1.00 52.34 O ATOM 809 CB ALA A 58 1.056 13.414 -5.577 1.00 54.25 C ATOM 0 H ALA A 58 2.721 15.764 -4.840 1.00 73.32 H new ATOM 0 HA ALA A 58 1.352 13.591 -3.466 1.00 64.04 H new ATOM 0 HB1 ALA A 58 1.026 12.324 -5.565 1.00 54.25 H new ATOM 0 HB2 ALA A 58 0.040 13.805 -5.528 1.00 54.25 H new ATOM 0 HB3 ALA A 58 1.531 13.754 -6.497 1.00 54.25 H new ATOM 815 N GLU A 59 4.026 13.614 -3.349 1.00 23.31 N ATOM 816 CA GLU A 59 5.389 13.106 -3.239 1.00 52.11 C ATOM 817 C GLU A 59 5.402 11.711 -2.621 1.00 75.34 C ATOM 818 O GLU A 59 4.762 10.791 -3.130 1.00 32.33 O ATOM 819 CB GLU A 59 6.244 14.056 -2.398 1.00 64.22 C ATOM 820 CG GLU A 59 7.696 13.623 -2.279 1.00 42.55 C ATOM 821 CD GLU A 59 8.402 14.267 -1.102 1.00 20.24 C ATOM 822 OE1 GLU A 59 8.250 15.492 -0.915 1.00 42.02 O ATOM 823 OE2 GLU A 59 9.106 13.544 -0.366 1.00 64.10 O ATOM 0 H GLU A 59 3.732 14.205 -2.571 1.00 23.31 H new ATOM 0 HA GLU A 59 5.808 13.043 -4.243 1.00 52.11 H new ATOM 0 HB2 GLU A 59 6.206 15.052 -2.838 1.00 64.22 H new ATOM 0 HB3 GLU A 59 5.813 14.132 -1.400 1.00 64.22 H new ATOM 0 HG2 GLU A 59 7.741 12.539 -2.176 1.00 42.55 H new ATOM 0 HG3 GLU A 59 8.224 13.878 -3.198 1.00 42.55 H new