USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 392 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 :FLIP amide:sc= -5.73! F(o=-5.8,f=-5!) USER MOD Set 1.2: A 53 ASN : amide:sc= 0.699 K(o=-5,f=-13!) USER MOD Single : A 1 GLY N :NH3+ 133:sc= 0.0135 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.864 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 78:sc= -0.322! USER MOD Single : A 15 THR OG1 : rot -54:sc= -0.782 USER MOD Single : A 17 SER OG : rot 180:sc= 0.115 USER MOD Single : A 26 HIS : no HD1:sc= -5.18 K(o=-5.2,f=-7.6!) USER MOD Single : A 27 HIS : no HD1:sc= -0.356 X(o=-0.36,f=-0.63) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.077) 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= -1.4 K(o=-1.4,f=-2) USER MOD Single : A 47 THR OG1 : rot -99:sc= 0.683 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.384 -0.956 -5.363 1.00 53.10 N ATOM 2 CA GLY A 1 1.160 -0.261 -5.006 1.00 65.34 C ATOM 3 C GLY A 1 1.425 1.072 -4.336 1.00 23.14 C ATOM 4 O GLY A 1 2.372 1.209 -3.560 1.00 62.12 O ATOM 0 H1 GLY A 1 2.320 -1.949 -5.060 1.00 53.10 H new ATOM 0 H2 GLY A 1 2.518 -0.916 -6.394 1.00 53.10 H new ATOM 0 H3 GLY A 1 3.192 -0.501 -4.891 1.00 53.10 H new ATOM 0 HA2 GLY A 1 0.562 -0.101 -5.903 1.00 65.34 H new ATOM 0 HA3 GLY A 1 0.571 -0.889 -4.338 1.00 65.34 H new ATOM 8 N THR A 2 0.588 2.060 -4.635 1.00 14.03 N ATOM 9 CA THR A 2 0.737 3.390 -4.058 1.00 23.14 C ATOM 10 C THR A 2 -0.596 3.917 -3.539 1.00 43.53 C ATOM 11 O THR A 2 -1.661 3.624 -4.083 1.00 4.00 O ATOM 12 CB THR A 2 1.307 4.387 -5.084 1.00 52.03 C ATOM 13 OG1 THR A 2 1.027 5.729 -4.671 1.00 51.21 O ATOM 14 CG2 THR A 2 0.714 4.141 -6.464 1.00 11.54 C ATOM 0 H THR A 2 -0.201 1.964 -5.274 1.00 14.03 H new ATOM 0 HA THR A 2 1.436 3.297 -3.227 1.00 23.14 H new ATOM 0 HB THR A 2 2.386 4.242 -5.138 1.00 52.03 H new ATOM 0 HG1 THR A 2 1.394 6.357 -5.328 1.00 51.21 H new ATOM 0 HG21 THR A 2 1.131 4.857 -7.172 1.00 11.54 H new ATOM 0 HG22 THR A 2 0.954 3.128 -6.788 1.00 11.54 H new ATOM 0 HG23 THR A 2 -0.369 4.261 -6.422 1.00 11.54 H new ATOM 22 N PRO A 3 -0.539 4.716 -2.463 1.00 62.10 N ATOM 23 CA PRO A 3 -1.733 5.302 -1.848 1.00 55.55 C ATOM 24 C PRO A 3 -2.373 6.371 -2.729 1.00 31.32 C ATOM 25 O PRO A 3 -1.790 6.800 -3.724 1.00 61.15 O ATOM 26 CB PRO A 3 -1.199 5.924 -0.556 1.00 44.41 C ATOM 27 CG PRO A 3 0.239 6.198 -0.834 1.00 41.33 C ATOM 28 CD PRO A 3 0.696 5.108 -1.763 1.00 62.14 C ATOM 0 HA PRO A 3 -2.515 4.559 -1.688 1.00 55.55 H new ATOM 0 HB2 PRO A 3 -1.735 6.839 -0.306 1.00 44.41 H new ATOM 0 HB3 PRO A 3 -1.317 5.245 0.288 1.00 44.41 H new ATOM 0 HG2 PRO A 3 0.368 7.179 -1.290 1.00 41.33 H new ATOM 0 HG3 PRO A 3 0.822 6.196 0.087 1.00 41.33 H new ATOM 0 HD2 PRO A 3 1.456 5.465 -2.458 1.00 62.14 H new ATOM 0 HD3 PRO A 3 1.131 4.271 -1.217 1.00 62.14 H new ATOM 36 N VAL A 4 -3.575 6.797 -2.355 1.00 75.02 N ATOM 37 CA VAL A 4 -4.294 7.817 -3.110 1.00 63.31 C ATOM 38 C VAL A 4 -4.667 8.998 -2.221 1.00 62.31 C ATOM 39 O VAL A 4 -5.478 8.867 -1.305 1.00 43.03 O ATOM 40 CB VAL A 4 -5.573 7.245 -3.749 1.00 72.01 C ATOM 41 CG1 VAL A 4 -6.276 8.308 -4.580 1.00 60.53 C ATOM 42 CG2 VAL A 4 -5.246 6.024 -4.596 1.00 3.32 C ATOM 0 H VAL A 4 -4.072 6.452 -1.534 1.00 75.02 H new ATOM 0 HA VAL A 4 -3.624 8.158 -3.899 1.00 63.31 H new ATOM 0 HB VAL A 4 -6.249 6.935 -2.952 1.00 72.01 H new ATOM 0 HG11 VAL A 4 -7.178 7.886 -5.024 1.00 60.53 H new ATOM 0 HG12 VAL A 4 -6.546 9.149 -3.942 1.00 60.53 H new ATOM 0 HG13 VAL A 4 -5.609 8.652 -5.371 1.00 60.53 H new ATOM 0 HG21 VAL A 4 -6.162 5.633 -5.040 1.00 3.32 H new ATOM 0 HG22 VAL A 4 -4.551 6.305 -5.387 1.00 3.32 H new ATOM 0 HG23 VAL A 4 -4.791 5.257 -3.969 1.00 3.32 H new ATOM 52 N GLY A 5 -4.069 10.153 -2.499 1.00 21.45 N ATOM 53 CA GLY A 5 -4.351 11.341 -1.715 1.00 54.12 C ATOM 54 C GLY A 5 -5.718 11.924 -2.018 1.00 23.21 C ATOM 55 O GLY A 5 -6.712 11.201 -2.063 1.00 21.31 O ATOM 0 H GLY A 5 -3.395 10.287 -3.253 1.00 21.45 H new ATOM 0 HA2 GLY A 5 -4.291 11.096 -0.655 1.00 54.12 H new ATOM 0 HA3 GLY A 5 -3.587 12.093 -1.912 1.00 54.12 H new ATOM 59 N ASN A 6 -5.767 13.236 -2.225 1.00 32.25 N ATOM 60 CA ASN A 6 -7.023 13.916 -2.522 1.00 64.22 C ATOM 61 C ASN A 6 -7.209 14.079 -4.028 1.00 34.44 C ATOM 62 O ASN A 6 -8.263 13.752 -4.571 1.00 55.13 O ATOM 63 CB ASN A 6 -7.059 15.285 -1.841 1.00 43.54 C ATOM 64 CG ASN A 6 -7.451 15.194 -0.379 1.00 41.34 C ATOM 65 OD1 ASN A 6 -8.625 15.322 -0.031 1.00 3.00 O ATOM 66 ND2 ASN A 6 -6.467 14.972 0.484 1.00 1.53 N ATOM 0 H ASN A 6 -4.952 13.849 -2.193 1.00 32.25 H new ATOM 0 HA ASN A 6 -7.839 13.305 -2.137 1.00 64.22 H new ATOM 0 HB2 ASN A 6 -6.079 15.754 -1.923 1.00 43.54 H new ATOM 0 HB3 ASN A 6 -7.765 15.929 -2.364 1.00 43.54 H new ATOM 0 HD21 ASN A 6 -6.670 14.901 1.481 1.00 1.53 H new ATOM 0 HD22 ASN A 6 -5.508 14.872 0.150 1.00 1.53 H new ATOM 73 N ASN A 7 -6.178 14.585 -4.695 1.00 43.30 N ATOM 74 CA ASN A 7 -6.228 14.792 -6.138 1.00 23.41 C ATOM 75 C ASN A 7 -6.601 13.500 -6.859 1.00 44.14 C ATOM 76 O ASN A 7 -6.114 12.422 -6.518 1.00 64.01 O ATOM 77 CB ASN A 7 -4.879 15.303 -6.648 1.00 61.20 C ATOM 78 CG ASN A 7 -4.831 16.816 -6.738 1.00 63.24 C ATOM 79 OD1 ASN A 7 -3.626 17.373 -6.698 1.00 64.33 O flip ATOM 80 ND2 ASN A 7 -5.865 17.476 -6.843 1.00 62.43 N flip ATOM 0 H ASN A 7 -5.297 14.860 -4.260 1.00 43.30 H new ATOM 0 HA ASN A 7 -6.994 15.539 -6.347 1.00 23.41 H new ATOM 0 HB2 ASN A 7 -4.087 14.956 -5.984 1.00 61.20 H new ATOM 0 HB3 ASN A 7 -4.680 14.877 -7.631 1.00 61.20 H new ATOM 0 HD21 ASN A 7 -6.770 17.006 -6.870 1.00 62.43 H new ATOM 0 HD22 ASN A 7 -5.817 18.493 -6.903 1.00 62.43 H new ATOM 87 N LYS A 8 -7.467 13.617 -7.860 1.00 34.34 N ATOM 88 CA LYS A 8 -7.905 12.460 -8.632 1.00 54.20 C ATOM 89 C LYS A 8 -6.822 12.018 -9.611 1.00 33.44 C ATOM 90 O LYS A 8 -6.739 10.843 -9.970 1.00 62.15 O ATOM 91 CB LYS A 8 -9.192 12.787 -9.393 1.00 35.12 C ATOM 92 CG LYS A 8 -10.302 13.327 -8.507 1.00 40.23 C ATOM 93 CD LYS A 8 -10.863 12.249 -7.596 1.00 32.41 C ATOM 94 CE LYS A 8 -12.366 12.397 -7.417 1.00 74.31 C ATOM 95 NZ LYS A 8 -13.102 11.187 -7.879 1.00 23.11 N ATOM 0 H LYS A 8 -7.880 14.502 -8.156 1.00 34.34 H new ATOM 0 HA LYS A 8 -8.098 11.643 -7.937 1.00 54.20 H new ATOM 0 HB2 LYS A 8 -8.969 13.519 -10.169 1.00 35.12 H new ATOM 0 HB3 LYS A 8 -9.545 11.887 -9.896 1.00 35.12 H new ATOM 0 HG2 LYS A 8 -9.919 14.151 -7.904 1.00 40.23 H new ATOM 0 HG3 LYS A 8 -11.101 13.731 -9.129 1.00 40.23 H new ATOM 0 HD2 LYS A 8 -10.640 11.267 -8.013 1.00 32.41 H new ATOM 0 HD3 LYS A 8 -10.373 12.301 -6.624 1.00 32.41 H new ATOM 0 HE2 LYS A 8 -12.590 12.579 -6.366 1.00 74.31 H new ATOM 0 HE3 LYS A 8 -12.714 13.268 -7.973 1.00 74.31 H new ATOM 0 HZ1 LYS A 8 -14.123 11.328 -7.740 1.00 23.11 H new ATOM 0 HZ2 LYS A 8 -12.909 11.027 -8.888 1.00 23.11 H new ATOM 0 HZ3 LYS A 8 -12.789 10.360 -7.331 1.00 23.11 H new ATOM 109 N CYS A 9 -5.994 12.965 -10.037 1.00 24.21 N ATOM 110 CA CYS A 9 -4.915 12.673 -10.973 1.00 3.00 C ATOM 111 C CYS A 9 -5.470 12.203 -12.314 1.00 54.23 C ATOM 112 O CYS A 9 -5.655 11.007 -12.536 1.00 74.41 O ATOM 113 CB CYS A 9 -3.983 11.607 -10.393 1.00 44.22 C ATOM 114 SG CYS A 9 -2.256 12.155 -10.201 1.00 22.41 S ATOM 0 H CYS A 9 -6.049 13.942 -9.749 1.00 24.21 H new ATOM 0 HA CYS A 9 -4.350 13.591 -11.135 1.00 3.00 H new ATOM 0 HB2 CYS A 9 -4.365 11.296 -9.421 1.00 44.22 H new ATOM 0 HB3 CYS A 9 -4.005 10.730 -11.039 1.00 44.22 H new ATOM 119 N TRP A 10 -5.734 13.153 -13.204 1.00 42.12 N ATOM 120 CA TRP A 10 -6.268 12.837 -14.524 1.00 31.21 C ATOM 121 C TRP A 10 -5.160 12.374 -15.463 1.00 60.22 C ATOM 122 O TRP A 10 -4.001 12.267 -15.065 1.00 5.21 O ATOM 123 CB TRP A 10 -6.978 14.056 -15.115 1.00 33.11 C ATOM 124 CG TRP A 10 -8.473 13.946 -15.084 1.00 63.51 C ATOM 125 CD1 TRP A 10 -9.357 14.902 -14.673 1.00 62.11 C ATOM 126 CD2 TRP A 10 -9.257 12.814 -15.478 1.00 43.34 C ATOM 127 NE1 TRP A 10 -10.643 14.433 -14.788 1.00 53.22 N ATOM 128 CE2 TRP A 10 -10.609 13.156 -15.281 1.00 31.53 C ATOM 129 CE3 TRP A 10 -8.948 11.547 -15.981 1.00 54.51 C ATOM 130 CZ2 TRP A 10 -11.648 12.274 -15.567 1.00 53.44 C ATOM 131 CZ3 TRP A 10 -9.981 10.674 -16.265 1.00 1.02 C ATOM 132 CH2 TRP A 10 -11.318 11.041 -16.058 1.00 65.33 C ATOM 0 H TRP A 10 -5.587 14.148 -13.036 1.00 42.12 H new ATOM 0 HA TRP A 10 -6.987 12.025 -14.413 1.00 31.21 H new ATOM 0 HB2 TRP A 10 -6.675 14.946 -14.564 1.00 33.11 H new ATOM 0 HB3 TRP A 10 -6.652 14.193 -16.146 1.00 33.11 H new ATOM 0 HD1 TRP A 10 -9.085 15.882 -14.311 1.00 62.11 H new ATOM 0 HE1 TRP A 10 -11.487 14.952 -14.545 1.00 53.22 H new ATOM 0 HE3 TRP A 10 -7.921 11.256 -16.145 1.00 54.51 H new ATOM 0 HZ2 TRP A 10 -12.679 12.554 -15.407 1.00 53.44 H new ATOM 0 HZ3 TRP A 10 -9.754 9.692 -16.653 1.00 1.02 H new ATOM 0 HH2 TRP A 10 -12.103 10.336 -16.291 1.00 65.33 H new ATOM 143 N ALA A 11 -5.524 12.100 -16.712 1.00 12.13 N ATOM 144 CA ALA A 11 -4.560 11.651 -17.708 1.00 24.33 C ATOM 145 C ALA A 11 -3.792 12.828 -18.300 1.00 15.35 C ATOM 146 O ALA A 11 -4.390 13.790 -18.784 1.00 71.31 O ATOM 147 CB ALA A 11 -5.262 10.869 -18.808 1.00 53.51 C ATOM 0 H ALA A 11 -6.480 12.181 -17.058 1.00 12.13 H new ATOM 0 HA ALA A 11 -3.843 10.996 -17.213 1.00 24.33 H new ATOM 0 HB1 ALA A 11 -4.529 10.540 -19.545 1.00 53.51 H new ATOM 0 HB2 ALA A 11 -5.758 10.000 -18.377 1.00 53.51 H new ATOM 0 HB3 ALA A 11 -6.002 11.506 -19.292 1.00 53.51 H new ATOM 153 N ILE A 12 -2.467 12.747 -18.256 1.00 60.32 N ATOM 154 CA ILE A 12 -1.619 13.806 -18.789 1.00 12.03 C ATOM 155 C ILE A 12 -1.883 14.027 -20.274 1.00 61.33 C ATOM 156 O ILE A 12 -1.738 13.112 -21.084 1.00 32.21 O ATOM 157 CB ILE A 12 -0.126 13.488 -18.586 1.00 30.33 C ATOM 158 CG1 ILE A 12 0.183 13.312 -17.097 1.00 54.44 C ATOM 159 CG2 ILE A 12 0.736 14.588 -19.185 1.00 44.40 C ATOM 160 CD1 ILE A 12 -0.006 14.576 -16.288 1.00 51.41 C ATOM 0 H ILE A 12 -1.957 11.959 -17.857 1.00 60.32 H new ATOM 0 HA ILE A 12 -1.866 14.714 -18.240 1.00 12.03 H new ATOM 0 HB ILE A 12 0.104 12.554 -19.098 1.00 30.33 H new ATOM 0 HG12 ILE A 12 -0.459 12.531 -16.691 1.00 54.44 H new ATOM 0 HG13 ILE A 12 1.212 12.969 -16.986 1.00 54.44 H new ATOM 0 HG21 ILE A 12 1.789 14.349 -19.033 1.00 44.40 H new ATOM 0 HG22 ILE A 12 0.532 14.669 -20.253 1.00 44.40 H new ATOM 0 HG23 ILE A 12 0.506 15.536 -18.699 1.00 44.40 H new ATOM 0 HD11 ILE A 12 0.231 14.378 -15.243 1.00 51.41 H new ATOM 0 HD12 ILE A 12 0.656 15.354 -16.669 1.00 51.41 H new ATOM 0 HD13 ILE A 12 -1.041 14.909 -16.369 1.00 51.41 H new ATOM 172 N GLY A 13 -2.270 15.249 -20.626 1.00 43.31 N ATOM 173 CA GLY A 13 -2.546 15.569 -22.014 1.00 41.34 C ATOM 174 C GLY A 13 -4.020 15.809 -22.272 1.00 74.40 C ATOM 175 O GLY A 13 -4.391 16.449 -23.257 1.00 31.24 O ATOM 0 H GLY A 13 -2.397 16.023 -19.974 1.00 43.31 H new ATOM 0 HA2 GLY A 13 -1.981 16.457 -22.298 1.00 41.34 H new ATOM 0 HA3 GLY A 13 -2.198 14.754 -22.648 1.00 41.34 H new ATOM 179 N THR A 14 -4.866 15.292 -21.386 1.00 20.13 N ATOM 180 CA THR A 14 -6.308 15.450 -21.523 1.00 53.11 C ATOM 181 C THR A 14 -6.804 16.665 -20.748 1.00 15.04 C ATOM 182 O THR A 14 -6.100 17.198 -19.889 1.00 60.43 O ATOM 183 CB THR A 14 -7.060 14.199 -21.031 1.00 30.01 C ATOM 184 OG1 THR A 14 -6.125 13.207 -20.591 1.00 54.30 O ATOM 185 CG2 THR A 14 -7.935 13.624 -22.135 1.00 10.33 C ATOM 0 H THR A 14 -4.576 14.760 -20.565 1.00 20.13 H new ATOM 0 HA THR A 14 -6.511 15.592 -22.585 1.00 53.11 H new ATOM 0 HB THR A 14 -7.699 14.491 -20.198 1.00 30.01 H new ATOM 0 HG1 THR A 14 -5.787 13.447 -19.703 1.00 54.30 H new ATOM 0 HG21 THR A 14 -8.456 12.741 -21.764 1.00 10.33 H new ATOM 0 HG22 THR A 14 -8.664 14.371 -22.448 1.00 10.33 H new ATOM 0 HG23 THR A 14 -7.312 13.347 -22.986 1.00 10.33 H new ATOM 193 N THR A 15 -8.023 17.100 -21.054 1.00 42.02 N ATOM 194 CA THR A 15 -8.613 18.253 -20.386 1.00 74.12 C ATOM 195 C THR A 15 -8.848 17.971 -18.907 1.00 25.44 C ATOM 196 O THR A 15 -9.094 16.830 -18.513 1.00 0.21 O ATOM 197 CB THR A 15 -9.949 18.656 -21.038 1.00 15.31 C ATOM 198 OG1 THR A 15 -9.869 18.497 -22.459 1.00 13.03 O ATOM 199 CG2 THR A 15 -10.301 20.098 -20.703 1.00 74.11 C ATOM 0 H THR A 15 -8.620 16.671 -21.760 1.00 42.02 H new ATOM 0 HA THR A 15 -7.904 19.075 -20.488 1.00 74.12 H new ATOM 0 HB THR A 15 -10.731 18.006 -20.644 1.00 15.31 H new ATOM 0 HG1 THR A 15 -9.093 18.988 -22.800 1.00 13.03 H new ATOM 0 HG21 THR A 15 -11.248 20.360 -21.174 1.00 74.11 H new ATOM 0 HG22 THR A 15 -10.390 20.209 -19.622 1.00 74.11 H new ATOM 0 HG23 THR A 15 -9.517 20.759 -21.072 1.00 74.11 H new ATOM 207 N CYS A 16 -8.770 19.016 -18.090 1.00 43.11 N ATOM 208 CA CYS A 16 -8.973 18.881 -16.653 1.00 15.31 C ATOM 209 C CYS A 16 -10.443 19.078 -16.291 1.00 21.30 C ATOM 210 O CYS A 16 -11.152 19.855 -16.930 1.00 62.11 O ATOM 211 CB CYS A 16 -8.111 19.894 -15.897 1.00 50.32 C ATOM 212 SG CYS A 16 -8.612 21.628 -16.145 1.00 3.23 S ATOM 0 H CYS A 16 -8.567 19.967 -18.399 1.00 43.11 H new ATOM 0 HA CYS A 16 -8.676 17.873 -16.363 1.00 15.31 H new ATOM 0 HB2 CYS A 16 -8.149 19.665 -14.832 1.00 50.32 H new ATOM 0 HB3 CYS A 16 -7.074 19.778 -16.211 1.00 50.32 H new ATOM 217 N SER A 17 -10.893 18.368 -15.261 1.00 60.44 N ATOM 218 CA SER A 17 -12.278 18.461 -14.816 1.00 74.41 C ATOM 219 C SER A 17 -12.380 19.257 -13.519 1.00 3.31 C ATOM 220 O SER A 17 -13.354 19.134 -12.776 1.00 50.24 O ATOM 221 CB SER A 17 -12.867 17.063 -14.617 1.00 31.34 C ATOM 222 OG SER A 17 -12.736 16.282 -15.792 1.00 21.43 O ATOM 0 H SER A 17 -10.318 17.722 -14.719 1.00 60.44 H new ATOM 0 HA SER A 17 -12.847 18.981 -15.587 1.00 74.41 H new ATOM 0 HB2 SER A 17 -12.362 16.567 -13.789 1.00 31.34 H new ATOM 0 HB3 SER A 17 -13.920 17.144 -14.346 1.00 31.34 H new ATOM 0 HG SER A 17 -13.118 15.393 -15.638 1.00 21.43 H new ATOM 228 N ASP A 18 -11.366 20.074 -13.253 1.00 54.12 N ATOM 229 CA ASP A 18 -11.340 20.893 -12.047 1.00 32.34 C ATOM 230 C ASP A 18 -11.601 20.042 -10.807 1.00 55.43 C ATOM 231 O ASP A 18 -11.545 18.814 -10.862 1.00 64.20 O ATOM 232 CB ASP A 18 -12.379 22.011 -12.141 1.00 41.40 C ATOM 233 CG ASP A 18 -11.871 23.322 -11.573 1.00 14.12 C ATOM 234 OD1 ASP A 18 -11.147 24.039 -12.293 1.00 44.53 O ATOM 235 OD2 ASP A 18 -12.198 23.630 -10.407 1.00 52.13 O ATOM 0 H ASP A 18 -10.551 20.186 -13.857 1.00 54.12 H new ATOM 0 HA ASP A 18 -10.348 21.336 -11.960 1.00 32.34 H new ATOM 0 HB2 ASP A 18 -12.660 22.155 -13.184 1.00 41.40 H new ATOM 0 HB3 ASP A 18 -13.280 21.711 -11.606 1.00 41.40 H new ATOM 240 N ASP A 19 -11.887 20.704 -9.691 1.00 43.35 N ATOM 241 CA ASP A 19 -12.157 20.010 -8.438 1.00 63.51 C ATOM 242 C ASP A 19 -10.974 19.134 -8.037 1.00 21.25 C ATOM 243 O ASP A 19 -11.152 18.030 -7.520 1.00 1.32 O ATOM 244 CB ASP A 19 -13.419 19.156 -8.565 1.00 74.11 C ATOM 245 CG ASP A 19 -14.688 19.977 -8.443 1.00 20.12 C ATOM 246 OD1 ASP A 19 -15.020 20.703 -9.403 1.00 74.23 O ATOM 247 OD2 ASP A 19 -15.349 19.893 -7.387 1.00 20.22 O ATOM 0 H ASP A 19 -11.938 21.721 -9.629 1.00 43.35 H new ATOM 0 HA ASP A 19 -12.311 20.760 -7.662 1.00 63.51 H new ATOM 0 HB2 ASP A 19 -13.412 18.644 -9.527 1.00 74.11 H new ATOM 0 HB3 ASP A 19 -13.412 18.386 -7.794 1.00 74.11 H new ATOM 252 N CYS A 20 -9.766 19.632 -8.278 1.00 51.25 N ATOM 253 CA CYS A 20 -8.553 18.896 -7.944 1.00 73.31 C ATOM 254 C CYS A 20 -8.536 17.535 -8.634 1.00 63.32 C ATOM 255 O CYS A 20 -7.910 16.591 -8.152 1.00 20.43 O ATOM 256 CB CYS A 20 -8.444 18.713 -6.429 1.00 61.00 C ATOM 257 SG CYS A 20 -7.321 19.895 -5.617 1.00 24.02 S ATOM 0 H CYS A 20 -9.601 20.544 -8.704 1.00 51.25 H new ATOM 0 HA CYS A 20 -7.698 19.473 -8.296 1.00 73.31 H new ATOM 0 HB2 CYS A 20 -9.437 18.811 -5.990 1.00 61.00 H new ATOM 0 HB3 CYS A 20 -8.101 17.700 -6.220 1.00 61.00 H new ATOM 262 N ASP A 21 -9.226 17.442 -9.765 1.00 52.42 N ATOM 263 CA ASP A 21 -9.289 16.198 -10.523 1.00 53.11 C ATOM 264 C ASP A 21 -7.954 15.905 -11.200 1.00 3.54 C ATOM 265 O ASP A 21 -7.675 14.768 -11.581 1.00 4.41 O ATOM 266 CB ASP A 21 -10.401 16.270 -11.571 1.00 40.11 C ATOM 267 CG ASP A 21 -11.776 16.047 -10.973 1.00 21.42 C ATOM 268 OD1 ASP A 21 -11.975 16.404 -9.793 1.00 45.52 O ATOM 269 OD2 ASP A 21 -12.653 15.513 -11.684 1.00 32.00 O ATOM 0 H ASP A 21 -9.750 18.214 -10.177 1.00 52.42 H new ATOM 0 HA ASP A 21 -9.508 15.388 -9.827 1.00 53.11 H new ATOM 0 HB2 ASP A 21 -10.374 17.244 -12.059 1.00 40.11 H new ATOM 0 HB3 ASP A 21 -10.218 15.522 -12.343 1.00 40.11 H new ATOM 274 N CYS A 22 -7.132 16.939 -11.347 1.00 3.25 N ATOM 275 CA CYS A 22 -5.826 16.795 -11.978 1.00 62.43 C ATOM 276 C CYS A 22 -4.757 16.451 -10.945 1.00 43.21 C ATOM 277 O CYS A 22 -4.952 16.646 -9.745 1.00 21.00 O ATOM 278 CB CYS A 22 -5.446 18.082 -12.713 1.00 31.13 C ATOM 279 SG CYS A 22 -4.257 17.840 -14.071 1.00 63.22 S ATOM 0 H CYS A 22 -7.348 17.887 -11.037 1.00 3.25 H new ATOM 0 HA CYS A 22 -5.887 15.978 -12.697 1.00 62.43 H new ATOM 0 HB2 CYS A 22 -6.351 18.539 -13.114 1.00 31.13 H new ATOM 0 HB3 CYS A 22 -5.024 18.786 -11.996 1.00 31.13 H new ATOM 284 N CYS A 23 -3.626 15.939 -11.420 1.00 10.23 N ATOM 285 CA CYS A 23 -2.525 15.568 -10.539 1.00 71.10 C ATOM 286 C CYS A 23 -2.004 16.784 -9.778 1.00 23.50 C ATOM 287 O CYS A 23 -2.197 17.930 -10.182 1.00 52.24 O ATOM 288 CB CYS A 23 -1.391 14.933 -11.346 1.00 30.42 C ATOM 289 SG CYS A 23 -1.662 13.179 -11.756 1.00 75.40 S ATOM 0 H CYS A 23 -3.448 15.772 -12.410 1.00 10.23 H new ATOM 0 HA CYS A 23 -2.899 14.842 -9.817 1.00 71.10 H new ATOM 0 HB2 CYS A 23 -1.259 15.495 -12.271 1.00 30.42 H new ATOM 0 HB3 CYS A 23 -0.463 15.024 -10.782 1.00 30.42 H new ATOM 294 N PRO A 24 -1.326 16.529 -8.649 1.00 21.40 N ATOM 295 CA PRO A 24 -0.762 17.588 -7.808 1.00 2.41 C ATOM 296 C PRO A 24 0.417 18.291 -8.473 1.00 61.40 C ATOM 297 O PRO A 24 0.467 19.519 -8.531 1.00 33.32 O ATOM 298 CB PRO A 24 -0.300 16.839 -6.555 1.00 55.32 C ATOM 299 CG PRO A 24 -0.054 15.445 -7.017 1.00 72.51 C ATOM 300 CD PRO A 24 -1.058 15.186 -8.107 1.00 25.01 C ATOM 0 HA PRO A 24 -1.487 18.377 -7.607 1.00 2.41 H new ATOM 0 HB2 PRO A 24 0.604 17.284 -6.139 1.00 55.32 H new ATOM 0 HB3 PRO A 24 -1.059 16.869 -5.773 1.00 55.32 H new ATOM 0 HG2 PRO A 24 0.964 15.331 -7.389 1.00 72.51 H new ATOM 0 HG3 PRO A 24 -0.175 14.736 -6.198 1.00 72.51 H new ATOM 0 HD2 PRO A 24 -0.660 14.517 -8.870 1.00 25.01 H new ATOM 0 HD3 PRO A 24 -1.964 14.722 -7.717 1.00 25.01 H new ATOM 308 N GLU A 25 1.363 17.503 -8.974 1.00 25.31 N ATOM 309 CA GLU A 25 2.542 18.051 -9.635 1.00 21.13 C ATOM 310 C GLU A 25 2.176 18.654 -10.988 1.00 1.12 C ATOM 311 O GLU A 25 2.959 19.396 -11.582 1.00 2.13 O ATOM 312 CB GLU A 25 3.603 16.964 -9.819 1.00 32.41 C ATOM 313 CG GLU A 25 3.063 15.686 -10.439 1.00 63.24 C ATOM 314 CD GLU A 25 3.303 14.468 -9.568 1.00 72.03 C ATOM 315 OE1 GLU A 25 4.404 14.359 -8.990 1.00 32.14 O ATOM 316 OE2 GLU A 25 2.388 13.624 -9.465 1.00 60.24 O ATOM 0 H GLU A 25 1.336 16.484 -8.935 1.00 25.31 H new ATOM 0 HA GLU A 25 2.947 18.841 -9.002 1.00 21.13 H new ATOM 0 HB2 GLU A 25 4.404 17.353 -10.448 1.00 32.41 H new ATOM 0 HB3 GLU A 25 4.043 16.730 -8.850 1.00 32.41 H new ATOM 0 HG2 GLU A 25 1.993 15.796 -10.616 1.00 63.24 H new ATOM 0 HG3 GLU A 25 3.532 15.531 -11.411 1.00 63.24 H new ATOM 323 N HIS A 26 0.980 18.330 -11.470 1.00 25.32 N ATOM 324 CA HIS A 26 0.510 18.839 -12.753 1.00 15.11 C ATOM 325 C HIS A 26 -0.615 19.852 -12.556 1.00 23.51 C ATOM 326 O HIS A 26 -1.092 20.055 -11.439 1.00 75.22 O ATOM 327 CB HIS A 26 0.026 17.688 -13.636 1.00 43.30 C ATOM 328 CG HIS A 26 1.074 16.648 -13.891 1.00 14.41 C ATOM 329 ND1 HIS A 26 1.888 16.658 -15.003 1.00 64.34 N ATOM 330 CD2 HIS A 26 1.438 15.563 -13.168 1.00 42.45 C ATOM 331 CE1 HIS A 26 2.708 15.622 -14.955 1.00 54.40 C ATOM 332 NE2 HIS A 26 2.455 14.943 -13.851 1.00 62.41 N ATOM 0 H HIS A 26 0.319 17.718 -10.991 1.00 25.32 H new ATOM 0 HA HIS A 26 1.344 19.339 -13.245 1.00 15.11 H new ATOM 0 HB2 HIS A 26 -0.836 17.216 -13.164 1.00 43.30 H new ATOM 0 HB3 HIS A 26 -0.314 18.091 -14.590 1.00 43.30 H new ATOM 0 HD2 HIS A 26 1.009 15.245 -12.230 1.00 42.45 H new ATOM 0 HE1 HIS A 26 3.457 15.374 -15.693 1.00 54.40 H new ATOM 0 HE2 HIS A 26 2.937 14.095 -13.554 1.00 62.41 H new ATOM 340 N HIS A 27 -1.032 20.485 -13.648 1.00 34.25 N ATOM 341 CA HIS A 27 -2.101 21.477 -13.594 1.00 65.44 C ATOM 342 C HIS A 27 -2.785 21.610 -14.951 1.00 55.52 C ATOM 343 O HIS A 27 -2.427 20.925 -15.910 1.00 12.44 O ATOM 344 CB HIS A 27 -1.546 22.832 -13.154 1.00 64.43 C ATOM 345 CG HIS A 27 -2.483 23.608 -12.282 1.00 54.20 C ATOM 346 ND1 HIS A 27 -3.126 23.060 -11.192 1.00 24.20 N ATOM 347 CD2 HIS A 27 -2.885 24.899 -12.343 1.00 42.40 C ATOM 348 CE1 HIS A 27 -3.883 23.980 -10.621 1.00 62.42 C ATOM 349 NE2 HIS A 27 -3.754 25.105 -11.300 1.00 52.22 N ATOM 0 H HIS A 27 -0.647 20.329 -14.580 1.00 34.25 H new ATOM 0 HA HIS A 27 -2.839 21.142 -12.865 1.00 65.44 H new ATOM 0 HB2 HIS A 27 -0.610 22.675 -12.618 1.00 64.43 H new ATOM 0 HB3 HIS A 27 -1.312 23.424 -14.039 1.00 64.43 H new ATOM 0 HD2 HIS A 27 -2.579 25.631 -13.076 1.00 42.40 H new ATOM 0 HE1 HIS A 27 -4.502 23.836 -9.748 1.00 62.42 H new ATOM 0 HE2 HIS A 27 -4.224 25.984 -11.085 1.00 52.22 H new ATOM 357 N CYS A 28 -3.773 22.496 -15.025 1.00 51.51 N ATOM 358 CA CYS A 28 -4.510 22.720 -16.263 1.00 64.12 C ATOM 359 C CYS A 28 -3.788 23.731 -17.150 1.00 73.53 C ATOM 360 O CYS A 28 -3.441 24.826 -16.707 1.00 22.41 O ATOM 361 CB CYS A 28 -5.925 23.212 -15.957 1.00 54.32 C ATOM 362 SG CYS A 28 -7.190 22.609 -17.121 1.00 34.41 S ATOM 0 H CYS A 28 -4.082 23.071 -14.241 1.00 51.51 H new ATOM 0 HA CYS A 28 -4.571 21.772 -16.797 1.00 64.12 H new ATOM 0 HB2 CYS A 28 -6.196 22.900 -14.948 1.00 54.32 H new ATOM 0 HB3 CYS A 28 -5.929 24.302 -15.965 1.00 54.32 H new ATOM 367 N HIS A 29 -3.567 23.355 -18.406 1.00 43.32 N ATOM 368 CA HIS A 29 -2.888 24.229 -19.357 1.00 23.24 C ATOM 369 C HIS A 29 -3.857 24.728 -20.424 1.00 62.43 C ATOM 370 O HIS A 29 -4.313 23.959 -21.271 1.00 42.05 O ATOM 371 CB HIS A 29 -1.721 23.492 -20.015 1.00 5.34 C ATOM 372 CG HIS A 29 -0.547 24.374 -20.313 1.00 14.42 C ATOM 373 ND1 HIS A 29 -0.675 25.693 -20.696 1.00 73.33 N ATOM 374 CD2 HIS A 29 0.782 24.121 -20.280 1.00 72.23 C ATOM 375 CE1 HIS A 29 0.524 26.211 -20.888 1.00 44.45 C ATOM 376 NE2 HIS A 29 1.426 25.278 -20.642 1.00 41.22 N ATOM 0 H HIS A 29 -3.848 22.452 -18.789 1.00 43.32 H new ATOM 0 HA HIS A 29 -2.503 25.090 -18.811 1.00 23.24 H new ATOM 0 HB2 HIS A 29 -1.399 22.681 -19.361 1.00 5.34 H new ATOM 0 HB3 HIS A 29 -2.067 23.036 -20.942 1.00 5.34 H new ATOM 0 HD2 HIS A 29 1.249 23.183 -20.018 1.00 72.23 H new ATOM 0 HE1 HIS A 29 0.732 27.226 -21.194 1.00 44.45 H new ATOM 0 HE2 HIS A 29 2.437 25.398 -20.710 1.00 41.22 H new ATOM 384 N CYS A 30 -4.168 26.019 -20.377 1.00 60.44 N ATOM 385 CA CYS A 30 -5.084 26.620 -21.339 1.00 44.40 C ATOM 386 C CYS A 30 -4.346 27.589 -22.260 1.00 33.34 C ATOM 387 O CYS A 30 -3.306 28.146 -21.910 1.00 41.40 O ATOM 388 CB CYS A 30 -6.213 27.352 -20.611 1.00 20.23 C ATOM 389 SG CYS A 30 -7.249 26.273 -19.571 1.00 60.54 S ATOM 0 H CYS A 30 -3.799 26.669 -19.683 1.00 60.44 H new ATOM 0 HA CYS A 30 -5.510 25.821 -21.946 1.00 44.40 H new ATOM 0 HB2 CYS A 30 -5.781 28.135 -19.987 1.00 20.23 H new ATOM 0 HB3 CYS A 30 -6.846 27.845 -21.348 1.00 20.23 H new ATOM 394 N PRO A 31 -4.897 27.794 -23.465 1.00 52.22 N ATOM 395 CA PRO A 31 -4.310 28.696 -24.461 1.00 24.42 C ATOM 396 C PRO A 31 -4.419 30.161 -24.052 1.00 61.35 C ATOM 397 O PRO A 31 -4.889 30.477 -22.960 1.00 22.20 O ATOM 398 CB PRO A 31 -5.142 28.427 -25.717 1.00 43.12 C ATOM 399 CG PRO A 31 -6.449 27.927 -25.206 1.00 65.53 C ATOM 400 CD PRO A 31 -6.137 27.163 -23.949 1.00 25.00 C ATOM 0 HA PRO A 31 -3.243 28.518 -24.594 1.00 24.42 H new ATOM 0 HB2 PRO A 31 -5.269 29.333 -26.309 1.00 43.12 H new ATOM 0 HB3 PRO A 31 -4.661 27.691 -26.360 1.00 43.12 H new ATOM 0 HG2 PRO A 31 -7.130 28.753 -25.002 1.00 65.53 H new ATOM 0 HG3 PRO A 31 -6.936 27.287 -25.941 1.00 65.53 H new ATOM 0 HD2 PRO A 31 -6.942 27.246 -23.218 1.00 25.00 H new ATOM 0 HD3 PRO A 31 -5.996 26.101 -24.149 1.00 25.00 H new ATOM 408 N ALA A 32 -3.982 31.051 -24.937 1.00 72.13 N ATOM 409 CA ALA A 32 -4.034 32.483 -24.669 1.00 64.24 C ATOM 410 C ALA A 32 -5.227 33.129 -25.365 1.00 20.11 C ATOM 411 O ALA A 32 -6.048 32.445 -25.974 1.00 33.44 O ATOM 412 CB ALA A 32 -2.739 33.149 -25.111 1.00 2.14 C ATOM 0 H ALA A 32 -3.588 30.806 -25.845 1.00 72.13 H new ATOM 0 HA ALA A 32 -4.154 32.623 -23.595 1.00 64.24 H new ATOM 0 HB1 ALA A 32 -2.791 34.218 -24.905 1.00 2.14 H new ATOM 0 HB2 ALA A 32 -1.902 32.715 -24.565 1.00 2.14 H new ATOM 0 HB3 ALA A 32 -2.595 32.992 -26.180 1.00 2.14 H new ATOM 418 N GLY A 33 -5.317 34.452 -25.269 1.00 43.25 N ATOM 419 CA GLY A 33 -6.414 35.168 -25.894 1.00 1.23 C ATOM 420 C GLY A 33 -6.013 35.815 -27.205 1.00 21.42 C ATOM 421 O GLY A 33 -6.817 36.495 -27.842 1.00 11.30 O ATOM 0 H GLY A 33 -4.650 35.041 -24.770 1.00 43.25 H new ATOM 0 HA2 GLY A 33 -7.240 34.479 -26.070 1.00 1.23 H new ATOM 0 HA3 GLY A 33 -6.779 35.935 -25.211 1.00 1.23 H new ATOM 425 N LYS A 34 -4.765 35.604 -27.609 1.00 70.33 N ATOM 426 CA LYS A 34 -4.257 36.171 -28.853 1.00 31.21 C ATOM 427 C LYS A 34 -4.690 35.331 -30.050 1.00 64.05 C ATOM 428 O LYS A 34 -4.664 34.101 -29.999 1.00 53.34 O ATOM 429 CB LYS A 34 -2.730 36.266 -28.808 1.00 34.00 C ATOM 430 CG LYS A 34 -2.204 37.682 -28.969 1.00 32.31 C ATOM 431 CD LYS A 34 -1.114 37.755 -30.025 1.00 20.22 C ATOM 432 CE LYS A 34 0.208 37.218 -29.499 1.00 5.45 C ATOM 433 NZ LYS A 34 1.098 38.311 -29.018 1.00 5.30 N ATOM 0 H LYS A 34 -4.086 35.044 -27.093 1.00 70.33 H new ATOM 0 HA LYS A 34 -4.674 37.172 -28.964 1.00 31.21 H new ATOM 0 HB2 LYS A 34 -2.377 35.862 -27.859 1.00 34.00 H new ATOM 0 HB3 LYS A 34 -2.312 35.640 -29.596 1.00 34.00 H new ATOM 0 HG2 LYS A 34 -3.023 38.346 -29.244 1.00 32.31 H new ATOM 0 HG3 LYS A 34 -1.812 38.036 -28.015 1.00 32.31 H new ATOM 0 HD2 LYS A 34 -1.417 37.183 -30.902 1.00 20.22 H new ATOM 0 HD3 LYS A 34 -0.986 38.789 -30.347 1.00 20.22 H new ATOM 0 HE2 LYS A 34 0.018 36.519 -28.684 1.00 5.45 H new ATOM 0 HE3 LYS A 34 0.712 36.659 -30.287 1.00 5.45 H new ATOM 0 HZ1 LYS A 34 1.989 37.904 -28.667 1.00 5.30 H new ATOM 0 HZ2 LYS A 34 1.300 38.964 -29.802 1.00 5.30 H new ATOM 0 HZ3 LYS A 34 0.627 38.829 -28.249 1.00 5.30 H new ATOM 447 N TRP A 35 -5.084 36.002 -31.126 1.00 54.31 N ATOM 448 CA TRP A 35 -5.521 35.317 -32.337 1.00 61.32 C ATOM 449 C TRP A 35 -6.703 34.399 -32.047 1.00 74.01 C ATOM 450 O TRP A 35 -6.529 33.279 -31.565 1.00 71.23 O ATOM 451 CB TRP A 35 -4.367 34.509 -32.935 1.00 14.32 C ATOM 452 CG TRP A 35 -4.806 33.536 -33.986 1.00 70.25 C ATOM 453 CD1 TRP A 35 -5.455 33.826 -35.152 1.00 54.03 C ATOM 454 CD2 TRP A 35 -4.629 32.115 -33.967 1.00 5.23 C ATOM 455 NE1 TRP A 35 -5.692 32.671 -35.858 1.00 54.45 N ATOM 456 CE2 TRP A 35 -5.194 31.608 -35.153 1.00 50.21 C ATOM 457 CE3 TRP A 35 -4.045 31.222 -33.064 1.00 12.53 C ATOM 458 CZ2 TRP A 35 -5.193 30.249 -35.456 1.00 51.32 C ATOM 459 CZ3 TRP A 35 -4.045 29.874 -33.366 1.00 14.12 C ATOM 460 CH2 TRP A 35 -4.615 29.398 -34.554 1.00 74.10 C ATOM 0 H TRP A 35 -5.110 37.020 -31.185 1.00 54.31 H new ATOM 0 HA TRP A 35 -5.839 36.071 -33.057 1.00 61.32 H new ATOM 0 HB2 TRP A 35 -3.638 35.195 -33.367 1.00 14.32 H new ATOM 0 HB3 TRP A 35 -3.861 33.967 -32.137 1.00 14.32 H new ATOM 0 HD1 TRP A 35 -5.740 34.817 -35.472 1.00 54.03 H new ATOM 0 HE1 TRP A 35 -6.163 32.615 -36.761 1.00 54.45 H new ATOM 0 HE3 TRP A 35 -3.602 31.580 -32.146 1.00 12.53 H new ATOM 0 HZ2 TRP A 35 -5.633 29.880 -36.371 1.00 51.32 H new ATOM 0 HZ3 TRP A 35 -3.598 29.175 -32.675 1.00 14.12 H new ATOM 0 HH2 TRP A 35 -4.598 28.338 -34.762 1.00 74.10 H new ATOM 471 N LEU A 36 -7.906 34.879 -32.343 1.00 10.41 N ATOM 472 CA LEU A 36 -9.118 34.101 -32.114 1.00 14.02 C ATOM 473 C LEU A 36 -9.323 33.837 -30.626 1.00 23.25 C ATOM 474 O LEU A 36 -8.397 33.935 -29.820 1.00 11.33 O ATOM 475 CB LEU A 36 -9.048 32.775 -32.874 1.00 13.41 C ATOM 476 CG LEU A 36 -9.947 32.659 -34.105 1.00 53.43 C ATOM 477 CD1 LEU A 36 -9.128 32.795 -35.379 1.00 42.02 C ATOM 478 CD2 LEU A 36 -10.702 31.338 -34.092 1.00 64.24 C ATOM 0 H LEU A 36 -8.068 35.804 -32.742 1.00 10.41 H new ATOM 0 HA LEU A 36 -9.966 34.679 -32.482 1.00 14.02 H new ATOM 0 HB2 LEU A 36 -8.016 32.612 -33.186 1.00 13.41 H new ATOM 0 HB3 LEU A 36 -9.304 31.970 -32.185 1.00 13.41 H new ATOM 0 HG LEU A 36 -10.675 33.470 -34.077 1.00 53.43 H new ATOM 0 HD11 LEU A 36 -9.785 32.710 -36.245 1.00 42.02 H new ATOM 0 HD12 LEU A 36 -8.634 33.767 -35.392 1.00 42.02 H new ATOM 0 HD13 LEU A 36 -8.377 32.006 -35.415 1.00 42.02 H new ATOM 0 HD21 LEU A 36 -11.337 31.273 -34.976 1.00 64.24 H new ATOM 0 HD22 LEU A 36 -9.991 30.512 -34.095 1.00 64.24 H new ATOM 0 HD23 LEU A 36 -11.320 31.281 -33.196 1.00 64.24 H new ATOM 490 N PRO A 37 -10.563 33.491 -30.251 1.00 31.35 N ATOM 491 CA PRO A 37 -10.918 33.202 -28.858 1.00 5.13 C ATOM 492 C PRO A 37 -10.298 31.901 -28.360 1.00 33.43 C ATOM 493 O PRO A 37 -9.798 31.098 -29.147 1.00 54.42 O ATOM 494 CB PRO A 37 -12.443 33.088 -28.896 1.00 75.23 C ATOM 495 CG PRO A 37 -12.759 32.695 -30.298 1.00 64.13 C ATOM 496 CD PRO A 37 -11.715 33.354 -31.158 1.00 31.15 C ATOM 0 HA PRO A 37 -10.552 33.970 -28.177 1.00 5.13 H new ATOM 0 HB2 PRO A 37 -12.802 32.343 -28.186 1.00 75.23 H new ATOM 0 HB3 PRO A 37 -12.917 34.034 -28.633 1.00 75.23 H new ATOM 0 HG2 PRO A 37 -12.734 31.612 -30.415 1.00 64.13 H new ATOM 0 HG3 PRO A 37 -13.760 33.023 -30.579 1.00 64.13 H new ATOM 0 HD2 PRO A 37 -11.470 32.747 -32.029 1.00 31.15 H new ATOM 0 HD3 PRO A 37 -12.052 34.322 -31.529 1.00 31.15 H new ATOM 504 N GLY A 38 -10.336 31.697 -27.046 1.00 45.22 N ATOM 505 CA GLY A 38 -9.775 30.491 -26.466 1.00 62.12 C ATOM 506 C GLY A 38 -10.803 29.387 -26.318 1.00 21.14 C ATOM 507 O GLY A 38 -10.748 28.601 -25.371 1.00 74.30 O ATOM 0 H GLY A 38 -10.745 32.346 -26.374 1.00 45.22 H new ATOM 0 HA2 GLY A 38 -8.955 30.138 -27.091 1.00 62.12 H new ATOM 0 HA3 GLY A 38 -9.353 30.724 -25.488 1.00 62.12 H new ATOM 511 N LEU A 39 -11.744 29.328 -27.253 1.00 70.53 N ATOM 512 CA LEU A 39 -12.791 28.312 -27.222 1.00 11.31 C ATOM 513 C LEU A 39 -12.192 26.916 -27.092 1.00 63.32 C ATOM 514 O LEU A 39 -12.823 26.005 -26.555 1.00 1.20 O ATOM 515 CB LEU A 39 -13.648 28.396 -28.486 1.00 15.41 C ATOM 516 CG LEU A 39 -15.107 28.807 -28.281 1.00 72.45 C ATOM 517 CD1 LEU A 39 -15.862 27.731 -27.516 1.00 71.22 C ATOM 518 CD2 LEU A 39 -15.189 30.140 -27.552 1.00 31.41 C ATOM 0 H LEU A 39 -11.804 29.971 -28.042 1.00 70.53 H new ATOM 0 HA LEU A 39 -13.419 28.500 -26.351 1.00 11.31 H new ATOM 0 HB2 LEU A 39 -13.184 29.107 -29.169 1.00 15.41 H new ATOM 0 HB3 LEU A 39 -13.631 27.423 -28.978 1.00 15.41 H new ATOM 0 HG LEU A 39 -15.573 28.923 -29.260 1.00 72.45 H new ATOM 0 HD11 LEU A 39 -16.898 28.041 -27.380 1.00 71.22 H new ATOM 0 HD12 LEU A 39 -15.833 26.797 -28.078 1.00 71.22 H new ATOM 0 HD13 LEU A 39 -15.396 27.583 -26.542 1.00 71.22 H new ATOM 0 HD21 LEU A 39 -16.235 30.416 -27.415 1.00 31.41 H new ATOM 0 HD22 LEU A 39 -14.706 30.053 -26.579 1.00 31.41 H new ATOM 0 HD23 LEU A 39 -14.685 30.908 -28.139 1.00 31.41 H new ATOM 530 N PHE A 40 -10.969 26.754 -27.586 1.00 4.21 N ATOM 531 CA PHE A 40 -10.283 25.469 -27.524 1.00 62.32 C ATOM 532 C PHE A 40 -10.301 24.910 -26.104 1.00 40.23 C ATOM 533 O PHE A 40 -10.628 25.618 -25.152 1.00 34.13 O ATOM 534 CB PHE A 40 -8.839 25.613 -28.009 1.00 2.30 C ATOM 535 CG PHE A 40 -8.677 25.393 -29.486 1.00 14.11 C ATOM 536 CD1 PHE A 40 -9.084 24.205 -30.071 1.00 20.30 C ATOM 537 CD2 PHE A 40 -8.120 26.374 -30.289 1.00 44.53 C ATOM 538 CE1 PHE A 40 -8.936 23.999 -31.430 1.00 2.33 C ATOM 539 CE2 PHE A 40 -7.969 26.175 -31.649 1.00 33.12 C ATOM 540 CZ PHE A 40 -8.379 24.986 -32.220 1.00 21.03 C ATOM 0 H PHE A 40 -10.433 27.497 -28.034 1.00 4.21 H new ATOM 0 HA PHE A 40 -10.810 24.773 -28.176 1.00 62.32 H new ATOM 0 HB2 PHE A 40 -8.477 26.610 -27.757 1.00 2.30 H new ATOM 0 HB3 PHE A 40 -8.212 24.901 -27.473 1.00 2.30 H new ATOM 0 HD1 PHE A 40 -9.522 23.431 -29.458 1.00 20.30 H new ATOM 0 HD2 PHE A 40 -7.800 27.306 -29.848 1.00 44.53 H new ATOM 0 HE1 PHE A 40 -9.255 23.068 -31.874 1.00 2.33 H new ATOM 0 HE2 PHE A 40 -7.531 26.948 -32.264 1.00 33.12 H new ATOM 0 HZ PHE A 40 -8.264 24.828 -33.282 1.00 21.03 H new ATOM 550 N ARG A 41 -9.947 23.636 -25.972 1.00 35.14 N ATOM 551 CA ARG A 41 -9.925 22.981 -24.669 1.00 43.13 C ATOM 552 C ARG A 41 -8.526 23.028 -24.062 1.00 22.14 C ATOM 553 O ARG A 41 -7.550 23.338 -24.746 1.00 11.43 O ATOM 554 CB ARG A 41 -10.389 21.529 -24.797 1.00 24.13 C ATOM 555 CG ARG A 41 -11.859 21.329 -24.470 1.00 75.50 C ATOM 556 CD ARG A 41 -12.092 20.022 -23.727 1.00 11.53 C ATOM 557 NE ARG A 41 -13.412 19.463 -24.004 1.00 32.41 N ATOM 558 CZ ARG A 41 -14.544 19.987 -23.547 1.00 3.12 C ATOM 559 NH1 ARG A 41 -14.516 21.079 -22.795 1.00 30.43 N ATOM 560 NH2 ARG A 41 -15.706 19.420 -23.842 1.00 73.24 N ATOM 0 H ARG A 41 -9.672 23.037 -26.750 1.00 35.14 H new ATOM 0 HA ARG A 41 -10.607 23.516 -24.009 1.00 43.13 H new ATOM 0 HB2 ARG A 41 -10.202 21.185 -25.814 1.00 24.13 H new ATOM 0 HB3 ARG A 41 -9.790 20.905 -24.134 1.00 24.13 H new ATOM 0 HG2 ARG A 41 -12.214 22.162 -23.863 1.00 75.50 H new ATOM 0 HG3 ARG A 41 -12.442 21.334 -25.391 1.00 75.50 H new ATOM 0 HD2 ARG A 41 -11.326 19.301 -24.013 1.00 11.53 H new ATOM 0 HD3 ARG A 41 -11.987 20.191 -22.655 1.00 11.53 H new ATOM 0 HE ARG A 41 -13.468 18.623 -24.580 1.00 32.41 H new ATOM 0 HH11 ARG A 41 -13.624 21.518 -22.567 1.00 30.43 H new ATOM 0 HH12 ARG A 41 -15.386 21.480 -22.445 1.00 30.43 H new ATOM 0 HH21 ARG A 41 -15.731 18.580 -24.421 1.00 73.24 H new ATOM 0 HH22 ARG A 41 -16.574 19.824 -23.490 1.00 73.24 H new ATOM 574 N CYS A 42 -8.436 22.718 -22.773 1.00 3.25 N ATOM 575 CA CYS A 42 -7.158 22.726 -22.071 1.00 65.53 C ATOM 576 C CYS A 42 -6.610 21.309 -21.924 1.00 20.23 C ATOM 577 O CYS A 42 -7.268 20.335 -22.291 1.00 62.24 O ATOM 578 CB CYS A 42 -7.312 23.371 -20.693 1.00 31.43 C ATOM 579 SG CYS A 42 -8.198 24.962 -20.712 1.00 13.14 S ATOM 0 H CYS A 42 -9.234 22.458 -22.193 1.00 3.25 H new ATOM 0 HA CYS A 42 -6.452 23.311 -22.660 1.00 65.53 H new ATOM 0 HB2 CYS A 42 -7.842 22.680 -20.037 1.00 31.43 H new ATOM 0 HB3 CYS A 42 -6.322 23.524 -20.262 1.00 31.43 H new ATOM 584 N THR A 43 -5.400 21.201 -21.382 1.00 55.12 N ATOM 585 CA THR A 43 -4.763 19.905 -21.186 1.00 55.13 C ATOM 586 C THR A 43 -3.964 19.876 -19.889 1.00 4.00 C ATOM 587 O THR A 43 -3.350 20.872 -19.503 1.00 70.34 O ATOM 588 CB THR A 43 -3.829 19.555 -22.360 1.00 12.10 C ATOM 589 OG1 THR A 43 -2.893 20.617 -22.574 1.00 41.13 O ATOM 590 CG2 THR A 43 -4.627 19.311 -23.632 1.00 62.02 C ATOM 0 H THR A 43 -4.842 21.996 -21.071 1.00 55.12 H new ATOM 0 HA THR A 43 -5.561 19.165 -21.134 1.00 55.13 H new ATOM 0 HB THR A 43 -3.290 18.642 -22.108 1.00 12.10 H new ATOM 0 HG1 THR A 43 -2.302 20.386 -23.321 1.00 41.13 H new ATOM 0 HG21 THR A 43 -3.946 19.066 -24.447 1.00 62.02 H new ATOM 0 HG22 THR A 43 -5.318 18.483 -23.475 1.00 62.02 H new ATOM 0 HG23 THR A 43 -5.189 20.209 -23.887 1.00 62.02 H new ATOM 598 N CYS A 44 -3.973 18.729 -19.219 1.00 35.32 N ATOM 599 CA CYS A 44 -3.249 18.569 -17.964 1.00 4.10 C ATOM 600 C CYS A 44 -1.766 18.316 -18.221 1.00 2.03 C ATOM 601 O CYS A 44 -1.393 17.302 -18.810 1.00 3.11 O ATOM 602 CB CYS A 44 -3.841 17.416 -17.152 1.00 20.23 C ATOM 603 SG CYS A 44 -5.021 17.940 -15.867 1.00 11.50 S ATOM 0 H CYS A 44 -4.475 17.895 -19.525 1.00 35.32 H new ATOM 0 HA CYS A 44 -3.349 19.493 -17.395 1.00 4.10 H new ATOM 0 HB2 CYS A 44 -4.343 16.727 -17.832 1.00 20.23 H new ATOM 0 HB3 CYS A 44 -3.029 16.863 -16.680 1.00 20.23 H new ATOM 608 N GLN A 45 -0.927 19.245 -17.774 1.00 23.21 N ATOM 609 CA GLN A 45 0.515 19.122 -17.956 1.00 11.32 C ATOM 610 C GLN A 45 1.258 19.483 -16.674 1.00 11.13 C ATOM 611 O GLN A 45 0.673 20.027 -15.737 1.00 31.21 O ATOM 612 CB GLN A 45 0.984 20.021 -19.101 1.00 51.13 C ATOM 613 CG GLN A 45 0.542 19.539 -20.473 1.00 72.54 C ATOM 614 CD GLN A 45 0.899 18.087 -20.724 1.00 74.32 C ATOM 615 OE1 GLN A 45 1.850 17.560 -20.146 1.00 51.32 O ATOM 616 NE2 GLN A 45 0.135 17.430 -21.590 1.00 41.31 N ATOM 0 H GLN A 45 -1.220 20.090 -17.284 1.00 23.21 H new ATOM 0 HA GLN A 45 0.737 18.084 -18.204 1.00 11.32 H new ATOM 0 HB2 GLN A 45 0.603 21.029 -18.939 1.00 51.13 H new ATOM 0 HB3 GLN A 45 2.072 20.084 -19.080 1.00 51.13 H new ATOM 0 HG2 GLN A 45 -0.536 19.666 -20.569 1.00 72.54 H new ATOM 0 HG3 GLN A 45 1.005 20.161 -21.239 1.00 72.54 H new ATOM 0 HE21 GLN A 45 -0.643 17.906 -22.047 1.00 41.31 H new ATOM 0 HE22 GLN A 45 0.327 16.450 -21.798 1.00 41.31 H new ATOM 625 N VAL A 46 2.551 19.176 -16.639 1.00 11.54 N ATOM 626 CA VAL A 46 3.375 19.469 -15.472 1.00 15.03 C ATOM 627 C VAL A 46 3.221 20.923 -15.041 1.00 51.42 C ATOM 628 O VAL A 46 2.916 21.795 -15.856 1.00 1.42 O ATOM 629 CB VAL A 46 4.862 19.181 -15.748 1.00 42.43 C ATOM 630 CG1 VAL A 46 5.675 19.291 -14.467 1.00 34.50 C ATOM 631 CG2 VAL A 46 5.030 17.808 -16.381 1.00 2.05 C ATOM 0 H VAL A 46 3.050 18.725 -17.405 1.00 11.54 H new ATOM 0 HA VAL A 46 3.030 18.817 -14.669 1.00 15.03 H new ATOM 0 HB VAL A 46 5.234 19.927 -16.450 1.00 42.43 H new ATOM 0 HG11 VAL A 46 6.723 19.084 -14.682 1.00 34.50 H new ATOM 0 HG12 VAL A 46 5.580 20.298 -14.061 1.00 34.50 H new ATOM 0 HG13 VAL A 46 5.305 18.570 -13.738 1.00 34.50 H new ATOM 0 HG21 VAL A 46 6.087 17.621 -16.569 1.00 2.05 H new ATOM 0 HG22 VAL A 46 4.641 17.046 -15.706 1.00 2.05 H new ATOM 0 HG23 VAL A 46 4.482 17.772 -17.322 1.00 2.05 H new ATOM 641 N THR A 47 3.434 21.180 -13.754 1.00 65.23 N ATOM 642 CA THR A 47 3.319 22.529 -13.214 1.00 63.43 C ATOM 643 C THR A 47 4.546 23.365 -13.558 1.00 44.10 C ATOM 644 O THR A 47 5.507 23.418 -12.791 1.00 11.13 O ATOM 645 CB THR A 47 3.138 22.508 -11.685 1.00 22.22 C ATOM 646 OG1 THR A 47 4.127 21.663 -11.086 1.00 3.22 O ATOM 647 CG2 THR A 47 1.749 22.014 -11.311 1.00 53.20 C ATOM 0 H THR A 47 3.687 20.471 -13.066 1.00 65.23 H new ATOM 0 HA THR A 47 2.437 22.978 -13.671 1.00 63.43 H new ATOM 0 HB THR A 47 3.257 23.526 -11.314 1.00 22.22 H new ATOM 0 HG1 THR A 47 3.736 20.784 -10.899 1.00 3.22 H new ATOM 0 HG21 THR A 47 1.645 22.008 -10.226 1.00 53.20 H new ATOM 0 HG22 THR A 47 0.999 22.676 -11.744 1.00 53.20 H new ATOM 0 HG23 THR A 47 1.607 21.004 -11.695 1.00 53.20 H new ATOM 655 N GLU A 48 4.507 24.018 -14.716 1.00 30.44 N ATOM 656 CA GLU A 48 5.617 24.852 -15.160 1.00 24.32 C ATOM 657 C GLU A 48 5.788 26.062 -14.247 1.00 13.45 C ATOM 658 O GLU A 48 6.902 26.398 -13.844 1.00 35.22 O ATOM 659 CB GLU A 48 5.393 25.314 -16.601 1.00 34.10 C ATOM 660 CG GLU A 48 4.063 26.019 -16.814 1.00 24.32 C ATOM 661 CD GLU A 48 4.189 27.529 -16.764 1.00 23.04 C ATOM 662 OE1 GLU A 48 5.238 28.022 -16.299 1.00 51.50 O ATOM 663 OE2 GLU A 48 3.238 28.217 -17.190 1.00 2.42 O ATOM 0 H GLU A 48 3.719 23.985 -15.363 1.00 30.44 H new ATOM 0 HA GLU A 48 6.527 24.254 -15.116 1.00 24.32 H new ATOM 0 HB2 GLU A 48 6.201 25.987 -16.888 1.00 34.10 H new ATOM 0 HB3 GLU A 48 5.447 24.450 -17.263 1.00 34.10 H new ATOM 0 HG2 GLU A 48 3.650 25.724 -17.779 1.00 24.32 H new ATOM 0 HG3 GLU A 48 3.356 25.692 -16.052 1.00 24.32 H new ATOM 670 N SER A 49 4.675 26.714 -13.924 1.00 41.45 N ATOM 671 CA SER A 49 4.701 27.890 -13.063 1.00 14.53 C ATOM 672 C SER A 49 5.341 27.564 -11.717 1.00 32.01 C ATOM 673 O SER A 49 5.758 26.431 -11.474 1.00 2.50 O ATOM 674 CB SER A 49 3.282 28.424 -12.850 1.00 25.43 C ATOM 675 OG SER A 49 3.286 29.831 -12.686 1.00 0.13 O ATOM 0 H SER A 49 3.745 26.447 -14.246 1.00 41.45 H new ATOM 0 HA SER A 49 5.300 28.656 -13.555 1.00 14.53 H new ATOM 0 HB2 SER A 49 2.657 28.156 -13.702 1.00 25.43 H new ATOM 0 HB3 SER A 49 2.841 27.954 -11.971 1.00 25.43 H new ATOM 0 HG SER A 49 2.368 30.147 -12.553 1.00 0.13 H new ATOM 681 N ASP A 50 5.415 28.564 -10.846 1.00 14.30 N ATOM 682 CA ASP A 50 6.003 28.385 -9.524 1.00 12.14 C ATOM 683 C ASP A 50 4.966 27.862 -8.534 1.00 62.43 C ATOM 684 O ASP A 50 5.312 27.325 -7.481 1.00 42.24 O ATOM 685 CB ASP A 50 6.587 29.705 -9.019 1.00 11.34 C ATOM 686 CG ASP A 50 8.052 29.586 -8.648 1.00 62.02 C ATOM 687 OD1 ASP A 50 8.773 28.815 -9.316 1.00 74.24 O ATOM 688 OD2 ASP A 50 8.479 30.264 -7.691 1.00 12.43 O ATOM 0 H ASP A 50 5.075 29.508 -11.032 1.00 14.30 H new ATOM 0 HA ASP A 50 6.804 27.650 -9.606 1.00 12.14 H new ATOM 0 HB2 ASP A 50 6.471 30.468 -9.789 1.00 11.34 H new ATOM 0 HB3 ASP A 50 6.021 30.040 -8.150 1.00 11.34 H new ATOM 693 N LYS A 51 3.693 28.022 -8.879 1.00 61.10 N ATOM 694 CA LYS A 51 2.605 27.566 -8.022 1.00 72.15 C ATOM 695 C LYS A 51 1.974 26.292 -8.576 1.00 10.11 C ATOM 696 O LYS A 51 1.250 26.328 -9.571 1.00 31.41 O ATOM 697 CB LYS A 51 1.541 28.658 -7.889 1.00 42.13 C ATOM 698 CG LYS A 51 2.106 30.013 -7.499 1.00 42.04 C ATOM 699 CD LYS A 51 1.021 31.075 -7.446 1.00 1.31 C ATOM 700 CE LYS A 51 1.287 32.089 -6.344 1.00 21.15 C ATOM 701 NZ LYS A 51 2.075 33.252 -6.838 1.00 13.12 N ATOM 0 H LYS A 51 3.389 28.464 -9.746 1.00 61.10 H new ATOM 0 HA LYS A 51 3.018 27.348 -7.037 1.00 72.15 H new ATOM 0 HB2 LYS A 51 1.010 28.754 -8.836 1.00 42.13 H new ATOM 0 HB3 LYS A 51 0.808 28.351 -7.143 1.00 42.13 H new ATOM 0 HG2 LYS A 51 2.592 29.939 -6.526 1.00 42.04 H new ATOM 0 HG3 LYS A 51 2.872 30.309 -8.216 1.00 42.04 H new ATOM 0 HD2 LYS A 51 0.964 31.587 -8.407 1.00 1.31 H new ATOM 0 HD3 LYS A 51 0.054 30.601 -7.280 1.00 1.31 H new ATOM 0 HE2 LYS A 51 0.339 32.440 -5.937 1.00 21.15 H new ATOM 0 HE3 LYS A 51 1.825 31.606 -5.528 1.00 21.15 H new ATOM 0 HZ1 LYS A 51 2.235 33.920 -6.057 1.00 13.12 H new ATOM 0 HZ2 LYS A 51 2.991 32.921 -7.203 1.00 13.12 H new ATOM 0 HZ3 LYS A 51 1.550 33.729 -7.599 1.00 13.12 H new ATOM 715 N VAL A 52 2.252 25.168 -7.924 1.00 25.40 N ATOM 716 CA VAL A 52 1.710 23.883 -8.349 1.00 61.14 C ATOM 717 C VAL A 52 0.232 23.767 -7.997 1.00 35.43 C ATOM 718 O VAL A 52 -0.389 24.733 -7.555 1.00 75.44 O ATOM 719 CB VAL A 52 2.474 22.710 -7.706 1.00 11.31 C ATOM 720 CG1 VAL A 52 3.963 22.820 -7.995 1.00 2.33 C ATOM 721 CG2 VAL A 52 2.215 22.665 -6.208 1.00 31.25 C ATOM 0 H VAL A 52 2.850 25.121 -7.099 1.00 25.40 H new ATOM 0 HA VAL A 52 1.828 23.833 -9.431 1.00 61.14 H new ATOM 0 HB VAL A 52 2.112 21.779 -8.143 1.00 11.31 H new ATOM 0 HG11 VAL A 52 4.486 21.983 -7.533 1.00 2.33 H new ATOM 0 HG12 VAL A 52 4.127 22.800 -9.072 1.00 2.33 H new ATOM 0 HG13 VAL A 52 4.345 23.756 -7.587 1.00 2.33 H new ATOM 0 HG21 VAL A 52 2.762 21.831 -5.769 1.00 31.25 H new ATOM 0 HG22 VAL A 52 2.549 23.597 -5.753 1.00 31.25 H new ATOM 0 HG23 VAL A 52 1.148 22.535 -6.027 1.00 31.25 H new ATOM 731 N ASN A 53 -0.327 22.577 -8.194 1.00 65.41 N ATOM 732 CA ASN A 53 -1.733 22.333 -7.897 1.00 14.42 C ATOM 733 C ASN A 53 -2.079 22.795 -6.484 1.00 64.01 C ATOM 734 O ASN A 53 -1.353 22.510 -5.531 1.00 33.20 O ATOM 735 CB ASN A 53 -2.060 20.847 -8.054 1.00 23.24 C ATOM 736 CG ASN A 53 -3.552 20.587 -8.125 1.00 31.20 C ATOM 737 OD1 ASN A 53 -4.358 21.406 -7.683 1.00 21.34 O ATOM 738 ND2 ASN A 53 -3.927 19.442 -8.684 1.00 20.03 N ATOM 0 H ASN A 53 0.173 21.766 -8.558 1.00 65.41 H new ATOM 0 HA ASN A 53 -2.332 22.906 -8.605 1.00 14.42 H new ATOM 0 HB2 ASN A 53 -1.584 20.467 -8.958 1.00 23.24 H new ATOM 0 HB3 ASN A 53 -1.637 20.294 -7.215 1.00 23.24 H new ATOM 0 HD21 ASN A 53 -4.918 19.212 -8.760 1.00 20.03 H new ATOM 0 HD22 ASN A 53 -3.224 18.793 -9.037 1.00 20.03 H new ATOM 745 N LYS A 54 -3.191 23.510 -6.357 1.00 34.45 N ATOM 746 CA LYS A 54 -3.636 24.010 -5.061 1.00 64.00 C ATOM 747 C LYS A 54 -3.744 22.875 -4.048 1.00 14.14 C ATOM 748 O LYS A 54 -3.623 23.092 -2.842 1.00 4.34 O ATOM 749 CB LYS A 54 -4.987 24.715 -5.200 1.00 3.33 C ATOM 750 CG LYS A 54 -4.989 25.828 -6.234 1.00 62.40 C ATOM 751 CD LYS A 54 -6.336 25.942 -6.927 1.00 13.21 C ATOM 752 CE LYS A 54 -6.612 24.736 -7.812 1.00 13.32 C ATOM 753 NZ LYS A 54 -8.051 24.350 -7.791 1.00 5.53 N ATOM 0 H LYS A 54 -3.801 23.757 -7.136 1.00 34.45 H new ATOM 0 HA LYS A 54 -2.896 24.725 -4.701 1.00 64.00 H new ATOM 0 HB2 LYS A 54 -5.745 23.979 -5.469 1.00 3.33 H new ATOM 0 HB3 LYS A 54 -5.273 25.129 -4.233 1.00 3.33 H new ATOM 0 HG2 LYS A 54 -4.746 26.775 -5.752 1.00 62.40 H new ATOM 0 HG3 LYS A 54 -4.212 25.639 -6.975 1.00 62.40 H new ATOM 0 HD2 LYS A 54 -7.124 26.034 -6.180 1.00 13.21 H new ATOM 0 HD3 LYS A 54 -6.361 26.850 -7.530 1.00 13.21 H new ATOM 0 HE2 LYS A 54 -6.311 24.960 -8.835 1.00 13.32 H new ATOM 0 HE3 LYS A 54 -6.005 23.894 -7.478 1.00 13.32 H new ATOM 0 HZ1 LYS A 54 -8.198 23.524 -8.406 1.00 5.53 H new ATOM 0 HZ2 LYS A 54 -8.332 24.112 -6.819 1.00 5.53 H new ATOM 0 HZ3 LYS A 54 -8.628 25.144 -8.134 1.00 5.53 H new ATOM 767 N CYS A 55 -3.973 21.664 -4.545 1.00 2.15 N ATOM 768 CA CYS A 55 -4.097 20.494 -3.683 1.00 42.52 C ATOM 769 C CYS A 55 -2.755 20.141 -3.049 1.00 45.11 C ATOM 770 O CYS A 55 -1.689 20.490 -3.557 1.00 43.21 O ATOM 771 CB CYS A 55 -4.626 19.301 -4.481 1.00 52.32 C ATOM 772 SG CYS A 55 -6.363 18.882 -4.127 1.00 32.41 S ATOM 0 H CYS A 55 -4.077 21.467 -5.540 1.00 2.15 H new ATOM 0 HA CYS A 55 -4.803 20.733 -2.888 1.00 42.52 H new ATOM 0 HB2 CYS A 55 -4.525 19.515 -5.545 1.00 52.32 H new ATOM 0 HB3 CYS A 55 -4.003 18.432 -4.270 1.00 52.32 H new ATOM 777 N PRO A 56 -2.806 19.431 -1.912 1.00 41.32 N ATOM 778 CA PRO A 56 -1.604 19.014 -1.184 1.00 43.14 C ATOM 779 C PRO A 56 -0.816 17.944 -1.932 1.00 4.00 C ATOM 780 O PRO A 56 -1.291 17.352 -2.901 1.00 41.55 O ATOM 781 CB PRO A 56 -2.160 18.451 0.126 1.00 42.11 C ATOM 782 CG PRO A 56 -3.546 18.019 -0.206 1.00 33.32 C ATOM 783 CD PRO A 56 -4.042 18.981 -1.250 1.00 24.21 C ATOM 0 HA PRO A 56 -0.904 19.838 -1.046 1.00 43.14 H new ATOM 0 HB2 PRO A 56 -1.560 17.615 0.484 1.00 42.11 H new ATOM 0 HB3 PRO A 56 -2.158 19.205 0.913 1.00 42.11 H new ATOM 0 HG2 PRO A 56 -3.556 16.996 -0.582 1.00 33.32 H new ATOM 0 HG3 PRO A 56 -4.183 18.040 0.678 1.00 33.32 H new ATOM 0 HD2 PRO A 56 -4.721 18.497 -1.952 1.00 24.21 H new ATOM 0 HD3 PRO A 56 -4.585 19.814 -0.804 1.00 24.21 H new ATOM 791 N PRO A 57 0.418 17.687 -1.473 1.00 2.44 N ATOM 792 CA PRO A 57 1.298 16.686 -2.083 1.00 51.32 C ATOM 793 C PRO A 57 0.807 15.262 -1.846 1.00 44.05 C ATOM 794 O PRO A 57 1.564 14.401 -1.398 1.00 41.40 O ATOM 795 CB PRO A 57 2.638 16.914 -1.379 1.00 14.52 C ATOM 796 CG PRO A 57 2.277 17.525 -0.068 1.00 64.53 C ATOM 797 CD PRO A 57 1.049 18.354 -0.321 1.00 42.44 C ATOM 0 HA PRO A 57 1.347 16.793 -3.167 1.00 51.32 H new ATOM 0 HB2 PRO A 57 3.179 15.977 -1.244 1.00 14.52 H new ATOM 0 HB3 PRO A 57 3.283 17.574 -1.959 1.00 14.52 H new ATOM 0 HG2 PRO A 57 2.082 16.757 0.680 1.00 64.53 H new ATOM 0 HG3 PRO A 57 3.092 18.141 0.313 1.00 64.53 H new ATOM 0 HD2 PRO A 57 0.389 18.369 0.546 1.00 42.44 H new ATOM 0 HD3 PRO A 57 1.303 19.390 -0.546 1.00 42.44 H new ATOM 805 N ALA A 58 -0.463 15.020 -2.151 1.00 55.42 N ATOM 806 CA ALA A 58 -1.054 13.700 -1.974 1.00 22.43 C ATOM 807 C ALA A 58 -0.806 13.172 -0.564 1.00 53.54 C ATOM 808 O ALA A 58 -0.345 13.906 0.310 1.00 72.44 O ATOM 809 CB ALA A 58 -0.499 12.730 -3.007 1.00 3.31 C ATOM 0 H ALA A 58 -1.103 15.722 -2.522 1.00 55.42 H new ATOM 0 HA ALA A 58 -2.131 13.789 -2.117 1.00 22.43 H new ATOM 0 HB1 ALA A 58 -0.949 11.748 -2.863 1.00 3.31 H new ATOM 0 HB2 ALA A 58 -0.732 13.092 -4.008 1.00 3.31 H new ATOM 0 HB3 ALA A 58 0.582 12.654 -2.891 1.00 3.31 H new ATOM 815 N GLU A 59 -1.117 11.897 -0.351 1.00 45.53 N ATOM 816 CA GLU A 59 -0.929 11.274 0.953 1.00 25.04 C ATOM 817 C GLU A 59 0.372 10.476 0.993 1.00 54.02 C ATOM 818 O GLU A 59 1.321 10.852 1.680 1.00 60.35 O ATOM 819 CB GLU A 59 -2.111 10.360 1.282 1.00 61.13 C ATOM 820 CG GLU A 59 -2.367 10.208 2.772 1.00 74.14 C ATOM 821 CD GLU A 59 -3.844 10.105 3.102 1.00 62.22 C ATOM 822 OE1 GLU A 59 -4.438 9.039 2.834 1.00 40.53 O ATOM 823 OE2 GLU A 59 -4.405 11.089 3.628 1.00 62.53 O ATOM 0 H GLU A 59 -1.500 11.276 -1.064 1.00 45.53 H new ATOM 0 HA GLU A 59 -0.872 12.066 1.700 1.00 25.04 H new ATOM 0 HB2 GLU A 59 -3.008 10.755 0.806 1.00 61.13 H new ATOM 0 HB3 GLU A 59 -1.929 9.376 0.851 1.00 61.13 H new ATOM 0 HG2 GLU A 59 -1.854 9.318 3.136 1.00 74.14 H new ATOM 0 HG3 GLU A 59 -1.939 11.061 3.299 1.00 74.14 H new TER 830 GLU A 59