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 43 THR OG1 : rot 69:sc= 1.21 USER MOD Set 1.2: A 45 GLN : amide:sc= -1.46 K(o=-0.24,f=-11!) USER MOD Set 2.1: A 7 ASN : amide:sc= -2.17 K(o=-2.5,f=-4.8!) USER MOD Set 2.2: A 53 ASN : amide:sc= -0.357 K(o=-2.5,f=-7.2!) USER MOD Single : A 6 ASN : amide:sc= -0.0364 K(o=-0.036,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 80:sc= -0.798! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0688 USER MOD Single : A 17 SER OG : rot -18:sc= 0.981 USER MOD Single : A 26 HIS : no HE2:sc= -4.53 K(o=-4.5,f=-8.8!) USER MOD Single : A 27 HIS : no HE2:sc= -0.952 K(o=-0.95,f=-1.7) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -117:sc= -1.34 USER MOD Single : A 49 SER OG : rot 180:sc= 0.0359 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 36 N VAL A 4 -4.218 6.604 -1.894 1.00 14.12 N ATOM 37 CA VAL A 4 -3.133 7.545 -1.644 1.00 31.02 C ATOM 38 C VAL A 4 -3.207 8.734 -2.595 1.00 2.33 C ATOM 39 O VAL A 4 -3.664 8.607 -3.730 1.00 4.51 O ATOM 40 CB VAL A 4 -1.758 6.868 -1.792 1.00 63.42 C ATOM 41 CG1 VAL A 4 -0.647 7.816 -1.368 1.00 43.15 C ATOM 42 CG2 VAL A 4 -1.708 5.580 -0.983 1.00 53.24 C ATOM 0 HA VAL A 4 -3.248 7.896 -0.619 1.00 31.02 H new ATOM 0 HB VAL A 4 -1.608 6.617 -2.842 1.00 63.42 H new ATOM 0 HG11 VAL A 4 0.317 7.320 -1.480 1.00 43.15 H new ATOM 0 HG12 VAL A 4 -0.671 8.708 -1.994 1.00 43.15 H new ATOM 0 HG13 VAL A 4 -0.790 8.101 -0.326 1.00 43.15 H new ATOM 0 HG21 VAL A 4 -0.729 5.115 -1.099 1.00 53.24 H new ATOM 0 HG22 VAL A 4 -1.880 5.805 0.070 1.00 53.24 H new ATOM 0 HG23 VAL A 4 -2.479 4.897 -1.339 1.00 53.24 H new ATOM 52 N GLY A 5 -2.753 9.892 -2.123 1.00 32.33 N ATOM 53 CA GLY A 5 -2.776 11.088 -2.944 1.00 31.10 C ATOM 54 C GLY A 5 -4.183 11.599 -3.184 1.00 3.50 C ATOM 55 O GLY A 5 -5.034 10.876 -3.699 1.00 20.24 O ATOM 0 H GLY A 5 -2.370 10.022 -1.187 1.00 32.33 H new ATOM 0 HA2 GLY A 5 -2.187 11.868 -2.461 1.00 31.10 H new ATOM 0 HA3 GLY A 5 -2.301 10.877 -3.902 1.00 31.10 H new ATOM 59 N ASN A 6 -4.428 12.851 -2.808 1.00 63.35 N ATOM 60 CA ASN A 6 -5.742 13.458 -2.984 1.00 31.31 C ATOM 61 C ASN A 6 -6.002 13.779 -4.453 1.00 24.43 C ATOM 62 O ASN A 6 -7.082 13.510 -4.976 1.00 32.14 O ATOM 63 CB ASN A 6 -5.855 14.732 -2.144 1.00 65.14 C ATOM 64 CG ASN A 6 -5.861 14.445 -0.655 1.00 75.54 C ATOM 65 OD1 ASN A 6 -6.076 13.308 -0.232 1.00 45.52 O ATOM 66 ND2 ASN A 6 -5.627 15.476 0.147 1.00 2.22 N ATOM 0 H ASN A 6 -3.734 13.464 -2.380 1.00 63.35 H new ATOM 0 HA ASN A 6 -6.493 12.742 -2.649 1.00 31.31 H new ATOM 0 HB2 ASN A 6 -5.022 15.394 -2.380 1.00 65.14 H new ATOM 0 HB3 ASN A 6 -6.769 15.261 -2.413 1.00 65.14 H new ATOM 0 HD21 ASN A 6 -5.620 15.344 1.158 1.00 2.22 H new ATOM 0 HD22 ASN A 6 -5.454 16.400 -0.248 1.00 2.22 H new ATOM 73 N ASN A 7 -5.002 14.354 -5.112 1.00 42.55 N ATOM 74 CA ASN A 7 -5.121 14.712 -6.521 1.00 54.13 C ATOM 75 C ASN A 7 -5.368 13.474 -7.378 1.00 31.22 C ATOM 76 O ASN A 7 -4.548 12.556 -7.413 1.00 51.12 O ATOM 77 CB ASN A 7 -3.857 15.430 -6.996 1.00 4.53 C ATOM 78 CG ASN A 7 -3.704 16.805 -6.373 1.00 75.04 C ATOM 79 OD1 ASN A 7 -2.991 16.975 -5.385 1.00 2.52 O ATOM 80 ND2 ASN A 7 -4.377 17.794 -6.951 1.00 70.42 N ATOM 0 H ASN A 7 -4.100 14.582 -4.693 1.00 42.55 H new ATOM 0 HA ASN A 7 -5.973 15.383 -6.628 1.00 54.13 H new ATOM 0 HB2 ASN A 7 -2.985 14.824 -6.751 1.00 4.53 H new ATOM 0 HB3 ASN A 7 -3.884 15.527 -8.081 1.00 4.53 H new ATOM 0 HD21 ASN A 7 -4.314 18.741 -6.577 1.00 70.42 H new ATOM 0 HD22 ASN A 7 -4.956 17.607 -7.769 1.00 70.42 H new ATOM 87 N LYS A 8 -6.503 13.455 -8.068 1.00 14.12 N ATOM 88 CA LYS A 8 -6.859 12.332 -8.926 1.00 60.44 C ATOM 89 C LYS A 8 -5.740 12.029 -9.918 1.00 52.32 C ATOM 90 O LYS A 8 -5.582 10.892 -10.363 1.00 42.14 O ATOM 91 CB LYS A 8 -8.157 12.630 -9.681 1.00 4.33 C ATOM 92 CG LYS A 8 -9.409 12.243 -8.914 1.00 30.25 C ATOM 93 CD LYS A 8 -9.888 10.852 -9.294 1.00 20.12 C ATOM 94 CE LYS A 8 -11.398 10.728 -9.164 1.00 73.40 C ATOM 95 NZ LYS A 8 -11.787 9.849 -8.026 1.00 2.20 N ATOM 0 H LYS A 8 -7.193 14.206 -8.049 1.00 14.12 H new ATOM 0 HA LYS A 8 -7.007 11.457 -8.293 1.00 60.44 H new ATOM 0 HB2 LYS A 8 -8.197 13.695 -9.912 1.00 4.33 H new ATOM 0 HB3 LYS A 8 -8.145 12.098 -10.632 1.00 4.33 H new ATOM 0 HG2 LYS A 8 -9.207 12.279 -7.844 1.00 30.25 H new ATOM 0 HG3 LYS A 8 -10.198 12.968 -9.114 1.00 30.25 H new ATOM 0 HD2 LYS A 8 -9.591 10.631 -10.319 1.00 20.12 H new ATOM 0 HD3 LYS A 8 -9.405 10.113 -8.655 1.00 20.12 H new ATOM 0 HE2 LYS A 8 -11.833 11.718 -9.024 1.00 73.40 H new ATOM 0 HE3 LYS A 8 -11.810 10.327 -10.090 1.00 73.40 H new ATOM 0 HZ1 LYS A 8 -12.824 9.790 -7.971 1.00 2.20 H new ATOM 0 HZ2 LYS A 8 -11.394 8.897 -8.172 1.00 2.20 H new ATOM 0 HZ3 LYS A 8 -11.415 10.245 -7.139 1.00 2.20 H new ATOM 109 N CYS A 9 -4.966 13.053 -10.259 1.00 45.55 N ATOM 110 CA CYS A 9 -3.860 12.898 -11.198 1.00 35.24 C ATOM 111 C CYS A 9 -4.362 12.403 -12.551 1.00 42.44 C ATOM 112 O CYS A 9 -4.360 11.203 -12.825 1.00 1.13 O ATOM 113 CB CYS A 9 -2.823 11.922 -10.638 1.00 41.44 C ATOM 114 SG CYS A 9 -1.214 12.687 -10.257 1.00 22.51 S ATOM 0 H CYS A 9 -5.084 14.000 -9.899 1.00 45.55 H new ATOM 0 HA CYS A 9 -3.394 13.873 -11.338 1.00 35.24 H new ATOM 0 HB2 CYS A 9 -3.221 11.466 -9.731 1.00 41.44 H new ATOM 0 HB3 CYS A 9 -2.670 11.118 -11.358 1.00 41.44 H new ATOM 119 N TRP A 10 -4.790 13.336 -13.394 1.00 1.51 N ATOM 120 CA TRP A 10 -5.294 12.996 -14.720 1.00 21.15 C ATOM 121 C TRP A 10 -4.146 12.757 -15.694 1.00 24.44 C ATOM 122 O TRP A 10 -2.979 12.941 -15.349 1.00 2.20 O ATOM 123 CB TRP A 10 -6.201 14.110 -15.245 1.00 3.14 C ATOM 124 CG TRP A 10 -7.474 13.603 -15.851 1.00 14.34 C ATOM 125 CD1 TRP A 10 -7.763 13.497 -17.181 1.00 73.32 C ATOM 126 CD2 TRP A 10 -8.631 13.136 -15.148 1.00 53.51 C ATOM 127 NE1 TRP A 10 -9.030 12.992 -17.348 1.00 73.41 N ATOM 128 CE2 TRP A 10 -9.583 12.761 -16.116 1.00 54.52 C ATOM 129 CE3 TRP A 10 -8.955 12.997 -13.796 1.00 22.41 C ATOM 130 CZ2 TRP A 10 -10.835 12.258 -15.773 1.00 12.03 C ATOM 131 CZ3 TRP A 10 -10.198 12.497 -13.457 1.00 2.04 C ATOM 132 CH2 TRP A 10 -11.125 12.132 -14.441 1.00 73.14 C ATOM 0 H TRP A 10 -4.798 14.334 -13.183 1.00 1.51 H new ATOM 0 HA TRP A 10 -5.872 12.076 -14.636 1.00 21.15 H new ATOM 0 HB2 TRP A 10 -6.442 14.789 -14.427 1.00 3.14 H new ATOM 0 HB3 TRP A 10 -5.658 14.690 -15.991 1.00 3.14 H new ATOM 0 HD1 TRP A 10 -7.094 13.770 -17.984 1.00 73.32 H new ATOM 0 HE1 TRP A 10 -9.485 12.817 -18.244 1.00 73.41 H new ATOM 0 HE3 TRP A 10 -8.247 13.275 -13.030 1.00 22.41 H new ATOM 0 HZ2 TRP A 10 -11.552 11.977 -16.531 1.00 12.03 H new ATOM 0 HZ3 TRP A 10 -10.459 12.386 -12.415 1.00 2.04 H new ATOM 0 HH2 TRP A 10 -12.088 11.743 -14.143 1.00 73.14 H new ATOM 143 N ALA A 11 -4.484 12.345 -16.911 1.00 51.11 N ATOM 144 CA ALA A 11 -3.481 12.083 -17.935 1.00 64.03 C ATOM 145 C ALA A 11 -3.018 13.378 -18.595 1.00 33.20 C ATOM 146 O ALA A 11 -3.835 14.179 -19.050 1.00 41.22 O ATOM 147 CB ALA A 11 -4.031 11.123 -18.980 1.00 1.31 C ATOM 0 H ALA A 11 -5.445 12.185 -17.212 1.00 51.11 H new ATOM 0 HA ALA A 11 -2.618 11.623 -17.453 1.00 64.03 H new ATOM 0 HB1 ALA A 11 -3.271 10.936 -19.739 1.00 1.31 H new ATOM 0 HB2 ALA A 11 -4.305 10.183 -18.502 1.00 1.31 H new ATOM 0 HB3 ALA A 11 -4.912 11.561 -19.449 1.00 1.31 H new ATOM 153 N ILE A 12 -1.705 13.576 -18.642 1.00 54.14 N ATOM 154 CA ILE A 12 -1.136 14.774 -19.247 1.00 24.21 C ATOM 155 C ILE A 12 -1.538 14.894 -20.713 1.00 1.32 C ATOM 156 O ILE A 12 -1.270 14.002 -21.516 1.00 73.13 O ATOM 157 CB ILE A 12 0.401 14.779 -19.146 1.00 22.11 C ATOM 158 CG1 ILE A 12 0.840 14.550 -17.698 1.00 14.41 C ATOM 159 CG2 ILE A 12 0.962 16.091 -19.674 1.00 64.42 C ATOM 160 CD1 ILE A 12 2.340 14.586 -17.508 1.00 12.41 C ATOM 0 H ILE A 12 -1.016 12.923 -18.269 1.00 54.14 H new ATOM 0 HA ILE A 12 -1.532 15.626 -18.694 1.00 24.21 H new ATOM 0 HB ILE A 12 0.793 13.966 -19.757 1.00 22.11 H new ATOM 0 HG12 ILE A 12 0.383 15.310 -17.064 1.00 14.41 H new ATOM 0 HG13 ILE A 12 0.462 13.585 -17.361 1.00 14.41 H new ATOM 0 HG21 ILE A 12 2.049 16.079 -19.596 1.00 64.42 H new ATOM 0 HG22 ILE A 12 0.674 16.216 -20.718 1.00 64.42 H new ATOM 0 HG23 ILE A 12 0.565 16.919 -19.087 1.00 64.42 H new ATOM 0 HD11 ILE A 12 2.578 14.416 -16.458 1.00 12.41 H new ATOM 0 HD12 ILE A 12 2.802 13.808 -18.115 1.00 12.41 H new ATOM 0 HD13 ILE A 12 2.722 15.560 -17.814 1.00 12.41 H new ATOM 172 N GLY A 13 -2.182 16.006 -21.055 1.00 2.31 N ATOM 173 CA GLY A 13 -2.609 16.225 -22.424 1.00 72.44 C ATOM 174 C GLY A 13 -4.108 16.075 -22.595 1.00 0.22 C ATOM 175 O GLY A 13 -4.677 16.531 -23.588 1.00 23.33 O ATOM 0 H GLY A 13 -2.415 16.759 -20.408 1.00 2.31 H new ATOM 0 HA2 GLY A 13 -2.309 17.224 -22.740 1.00 72.44 H new ATOM 0 HA3 GLY A 13 -2.099 15.517 -23.078 1.00 72.44 H new ATOM 179 N THR A 14 -4.751 15.433 -21.624 1.00 55.44 N ATOM 180 CA THR A 14 -6.193 15.222 -21.673 1.00 3.45 C ATOM 181 C THR A 14 -6.931 16.279 -20.859 1.00 4.31 C ATOM 182 O THR A 14 -6.326 17.004 -20.068 1.00 45.55 O ATOM 183 CB THR A 14 -6.574 13.826 -21.145 1.00 41.22 C ATOM 184 OG1 THR A 14 -5.393 13.093 -20.802 1.00 62.35 O ATOM 185 CG2 THR A 14 -7.372 13.055 -22.185 1.00 35.51 C ATOM 0 H THR A 14 -4.296 15.051 -20.795 1.00 55.44 H new ATOM 0 HA THR A 14 -6.489 15.300 -22.719 1.00 3.45 H new ATOM 0 HB THR A 14 -7.192 13.953 -20.256 1.00 41.22 H new ATOM 0 HG1 THR A 14 -5.069 13.386 -19.925 1.00 62.35 H new ATOM 0 HG21 THR A 14 -7.630 12.072 -21.790 1.00 35.51 H new ATOM 0 HG22 THR A 14 -8.285 13.602 -22.422 1.00 35.51 H new ATOM 0 HG23 THR A 14 -6.774 12.938 -23.089 1.00 35.51 H new ATOM 193 N THR A 15 -8.243 16.362 -21.056 1.00 42.22 N ATOM 194 CA THR A 15 -9.064 17.331 -20.341 1.00 5.10 C ATOM 195 C THR A 15 -9.057 17.056 -18.842 1.00 15.44 C ATOM 196 O THR A 15 -8.570 16.019 -18.392 1.00 3.00 O ATOM 197 CB THR A 15 -10.518 17.318 -20.848 1.00 10.21 C ATOM 198 OG1 THR A 15 -10.562 16.846 -22.199 1.00 42.21 O ATOM 199 CG2 THR A 15 -11.130 18.709 -20.771 1.00 73.40 C ATOM 0 H THR A 15 -8.760 15.769 -21.705 1.00 42.22 H new ATOM 0 HA THR A 15 -8.631 18.313 -20.529 1.00 5.10 H new ATOM 0 HB THR A 15 -11.096 16.648 -20.211 1.00 10.21 H new ATOM 0 HG1 THR A 15 -11.490 16.839 -22.513 1.00 42.21 H new ATOM 0 HG21 THR A 15 -12.157 18.675 -21.134 1.00 73.40 H new ATOM 0 HG22 THR A 15 -11.122 19.053 -19.737 1.00 73.40 H new ATOM 0 HG23 THR A 15 -10.550 19.396 -21.387 1.00 73.40 H new ATOM 207 N CYS A 16 -9.603 17.992 -18.071 1.00 61.32 N ATOM 208 CA CYS A 16 -9.661 17.851 -16.621 1.00 60.14 C ATOM 209 C CYS A 16 -10.830 18.643 -16.044 1.00 55.23 C ATOM 210 O CYS A 16 -11.203 19.692 -16.570 1.00 71.24 O ATOM 211 CB CYS A 16 -8.350 18.322 -15.989 1.00 41.43 C ATOM 212 SG CYS A 16 -7.721 19.893 -16.665 1.00 14.12 S ATOM 0 H CYS A 16 -10.011 18.856 -18.427 1.00 61.32 H new ATOM 0 HA CYS A 16 -9.810 16.796 -16.389 1.00 60.14 H new ATOM 0 HB2 CYS A 16 -8.497 18.434 -14.915 1.00 41.43 H new ATOM 0 HB3 CYS A 16 -7.594 17.550 -16.129 1.00 41.43 H new ATOM 217 N SER A 17 -11.405 18.134 -14.959 1.00 41.11 N ATOM 218 CA SER A 17 -12.534 18.792 -14.312 1.00 72.41 C ATOM 219 C SER A 17 -12.058 19.719 -13.198 1.00 24.51 C ATOM 220 O SER A 17 -12.864 20.335 -12.501 1.00 4.01 O ATOM 221 CB SER A 17 -13.502 17.751 -13.746 1.00 22.51 C ATOM 222 OG SER A 17 -14.543 18.369 -13.009 1.00 64.15 O ATOM 0 H SER A 17 -11.108 17.268 -14.510 1.00 41.11 H new ATOM 0 HA SER A 17 -13.052 19.390 -15.062 1.00 72.41 H new ATOM 0 HB2 SER A 17 -13.927 17.165 -14.561 1.00 22.51 H new ATOM 0 HB3 SER A 17 -12.960 17.057 -13.104 1.00 22.51 H new ATOM 0 HG SER A 17 -14.280 19.283 -12.775 1.00 64.15 H new ATOM 228 N ASP A 18 -10.742 19.811 -13.037 1.00 13.35 N ATOM 229 CA ASP A 18 -10.156 20.663 -12.008 1.00 53.32 C ATOM 230 C ASP A 18 -10.557 20.188 -10.615 1.00 71.22 C ATOM 231 O ASP A 18 -11.014 19.058 -10.442 1.00 22.33 O ATOM 232 CB ASP A 18 -10.592 22.116 -12.210 1.00 22.51 C ATOM 233 CG ASP A 18 -9.456 23.096 -11.992 1.00 13.02 C ATOM 234 OD1 ASP A 18 -8.707 22.927 -11.007 1.00 10.23 O ATOM 235 OD2 ASP A 18 -9.316 24.032 -12.807 1.00 32.35 O ATOM 0 H ASP A 18 -10.061 19.307 -13.605 1.00 13.35 H new ATOM 0 HA ASP A 18 -9.071 20.601 -12.095 1.00 53.32 H new ATOM 0 HB2 ASP A 18 -10.984 22.238 -13.220 1.00 22.51 H new ATOM 0 HB3 ASP A 18 -11.405 22.348 -11.522 1.00 22.51 H new ATOM 240 N ASP A 19 -10.382 21.057 -9.626 1.00 52.00 N ATOM 241 CA ASP A 19 -10.726 20.726 -8.248 1.00 4.21 C ATOM 242 C ASP A 19 -9.978 19.479 -7.786 1.00 10.31 C ATOM 243 O ASP A 19 -10.590 18.487 -7.390 1.00 23.31 O ATOM 244 CB ASP A 19 -12.234 20.511 -8.113 1.00 62.02 C ATOM 245 CG ASP A 19 -12.669 20.353 -6.670 1.00 35.13 C ATOM 246 OD1 ASP A 19 -11.973 20.883 -5.779 1.00 33.01 O ATOM 247 OD2 ASP A 19 -13.706 19.698 -6.431 1.00 11.44 O ATOM 0 H ASP A 19 -10.004 21.996 -9.753 1.00 52.00 H new ATOM 0 HA ASP A 19 -10.429 21.562 -7.615 1.00 4.21 H new ATOM 0 HB2 ASP A 19 -12.760 21.356 -8.557 1.00 62.02 H new ATOM 0 HB3 ASP A 19 -12.523 19.624 -8.676 1.00 62.02 H new ATOM 252 N CYS A 20 -8.652 19.537 -7.840 1.00 64.23 N ATOM 253 CA CYS A 20 -7.819 18.412 -7.429 1.00 54.53 C ATOM 254 C CYS A 20 -7.877 17.288 -8.459 1.00 50.03 C ATOM 255 O CYS A 20 -7.341 16.202 -8.239 1.00 21.15 O ATOM 256 CB CYS A 20 -8.269 17.891 -6.063 1.00 22.00 C ATOM 257 SG CYS A 20 -6.899 17.387 -4.972 1.00 55.04 S ATOM 0 H CYS A 20 -8.130 20.351 -8.164 1.00 64.23 H new ATOM 0 HA CYS A 20 -6.789 18.761 -7.356 1.00 54.53 H new ATOM 0 HB2 CYS A 20 -8.851 18.666 -5.564 1.00 22.00 H new ATOM 0 HB3 CYS A 20 -8.933 17.040 -6.211 1.00 22.00 H new ATOM 262 N ASP A 21 -8.530 17.557 -9.584 1.00 75.22 N ATOM 263 CA ASP A 21 -8.657 16.569 -10.649 1.00 74.14 C ATOM 264 C ASP A 21 -7.295 16.240 -11.250 1.00 65.44 C ATOM 265 O ASP A 21 -6.926 15.072 -11.377 1.00 63.42 O ATOM 266 CB ASP A 21 -9.599 17.082 -11.740 1.00 72.30 C ATOM 267 CG ASP A 21 -9.487 16.284 -13.024 1.00 61.41 C ATOM 268 OD1 ASP A 21 -8.496 16.478 -13.758 1.00 62.11 O ATOM 269 OD2 ASP A 21 -10.391 15.465 -13.295 1.00 43.35 O ATOM 0 H ASP A 21 -8.980 18.451 -9.782 1.00 75.22 H new ATOM 0 HA ASP A 21 -9.074 15.658 -10.218 1.00 74.14 H new ATOM 0 HB2 ASP A 21 -10.626 17.040 -11.378 1.00 72.30 H new ATOM 0 HB3 ASP A 21 -9.376 18.129 -11.946 1.00 72.30 H new ATOM 274 N CYS A 22 -6.551 17.277 -11.620 1.00 65.32 N ATOM 275 CA CYS A 22 -5.229 17.099 -12.210 1.00 20.14 C ATOM 276 C CYS A 22 -4.189 16.803 -11.133 1.00 44.31 C ATOM 277 O CYS A 22 -4.451 16.962 -9.940 1.00 45.44 O ATOM 278 CB CYS A 22 -4.826 18.348 -12.995 1.00 5.41 C ATOM 279 SG CYS A 22 -3.759 18.011 -14.432 1.00 62.25 S ATOM 0 H CYS A 22 -6.841 18.250 -11.522 1.00 65.32 H new ATOM 0 HA CYS A 22 -5.273 16.249 -12.891 1.00 20.14 H new ATOM 0 HB2 CYS A 22 -5.728 18.856 -13.337 1.00 5.41 H new ATOM 0 HB3 CYS A 22 -4.308 19.034 -12.325 1.00 5.41 H new ATOM 284 N CYS A 23 -3.007 16.372 -11.562 1.00 52.44 N ATOM 285 CA CYS A 23 -1.926 16.054 -10.637 1.00 54.13 C ATOM 286 C CYS A 23 -1.580 17.261 -9.770 1.00 65.21 C ATOM 287 O CYS A 23 -1.911 18.403 -10.090 1.00 61.42 O ATOM 288 CB CYS A 23 -0.687 15.592 -11.407 1.00 54.40 C ATOM 289 SG CYS A 23 -0.643 13.802 -11.739 1.00 62.30 S ATOM 0 H CYS A 23 -2.774 16.235 -12.545 1.00 52.44 H new ATOM 0 HA CYS A 23 -2.263 15.247 -9.987 1.00 54.13 H new ATOM 0 HB2 CYS A 23 -0.641 16.128 -12.355 1.00 54.40 H new ATOM 0 HB3 CYS A 23 0.203 15.868 -10.841 1.00 54.40 H new ATOM 294 N PRO A 24 -0.896 17.004 -8.645 1.00 62.11 N ATOM 295 CA PRO A 24 -0.488 18.056 -7.709 1.00 31.31 C ATOM 296 C PRO A 24 0.603 18.952 -8.284 1.00 1.43 C ATOM 297 O PRO A 24 0.683 20.136 -7.956 1.00 34.31 O ATOM 298 CB PRO A 24 0.042 17.273 -6.505 1.00 61.10 C ATOM 299 CG PRO A 24 0.474 15.962 -7.066 1.00 12.02 C ATOM 300 CD PRO A 24 -0.467 15.667 -8.201 1.00 35.03 C ATOM 0 HA PRO A 24 -1.311 18.729 -7.468 1.00 31.31 H new ATOM 0 HB2 PRO A 24 0.873 17.793 -6.029 1.00 61.10 H new ATOM 0 HB3 PRO A 24 -0.730 17.144 -5.746 1.00 61.10 H new ATOM 0 HG2 PRO A 24 1.505 16.008 -7.416 1.00 12.02 H new ATOM 0 HG3 PRO A 24 0.429 15.180 -6.308 1.00 12.02 H new ATOM 0 HD2 PRO A 24 0.029 15.118 -9.001 1.00 35.03 H new ATOM 0 HD3 PRO A 24 -1.313 15.061 -7.875 1.00 35.03 H new ATOM 308 N GLU A 25 1.441 18.381 -9.143 1.00 23.53 N ATOM 309 CA GLU A 25 2.528 19.130 -9.762 1.00 70.23 C ATOM 310 C GLU A 25 2.186 19.493 -11.204 1.00 75.24 C ATOM 311 O GLU A 25 3.070 19.789 -12.009 1.00 12.34 O ATOM 312 CB GLU A 25 3.824 18.318 -9.723 1.00 62.43 C ATOM 313 CG GLU A 25 4.716 18.651 -8.539 1.00 71.11 C ATOM 314 CD GLU A 25 6.137 18.980 -8.953 1.00 50.12 C ATOM 315 OE1 GLU A 25 6.629 18.370 -9.925 1.00 73.03 O ATOM 316 OE2 GLU A 25 6.757 19.849 -8.305 1.00 21.35 O ATOM 0 H GLU A 25 1.388 17.402 -9.426 1.00 23.53 H new ATOM 0 HA GLU A 25 2.668 20.051 -9.197 1.00 70.23 H new ATOM 0 HB2 GLU A 25 3.577 17.257 -9.694 1.00 62.43 H new ATOM 0 HB3 GLU A 25 4.379 18.491 -10.645 1.00 62.43 H new ATOM 0 HG2 GLU A 25 4.294 19.498 -7.998 1.00 71.11 H new ATOM 0 HG3 GLU A 25 4.729 17.807 -7.850 1.00 71.11 H new ATOM 323 N HIS A 26 0.896 19.467 -11.525 1.00 34.43 N ATOM 324 CA HIS A 26 0.435 19.793 -12.870 1.00 21.23 C ATOM 325 C HIS A 26 -0.655 20.859 -12.827 1.00 35.11 C ATOM 326 O HIS A 26 -1.027 21.339 -11.755 1.00 73.34 O ATOM 327 CB HIS A 26 -0.088 18.539 -13.570 1.00 75.24 C ATOM 328 CG HIS A 26 0.968 17.507 -13.821 1.00 42.41 C ATOM 329 ND1 HIS A 26 1.744 16.965 -12.818 1.00 51.42 N ATOM 330 CD2 HIS A 26 1.375 16.918 -14.970 1.00 32.54 C ATOM 331 CE1 HIS A 26 2.583 16.088 -13.339 1.00 41.10 C ATOM 332 NE2 HIS A 26 2.379 16.040 -14.643 1.00 62.21 N ATOM 0 H HIS A 26 0.151 19.223 -10.872 1.00 34.43 H new ATOM 0 HA HIS A 26 1.281 20.187 -13.432 1.00 21.23 H new ATOM 0 HB2 HIS A 26 -0.879 18.097 -12.963 1.00 75.24 H new ATOM 0 HB3 HIS A 26 -0.538 18.825 -14.521 1.00 75.24 H new ATOM 0 HD1 HIS A 26 1.680 17.204 -11.828 1.00 51.42 H new ATOM 0 HD2 HIS A 26 0.983 17.104 -15.959 1.00 32.54 H new ATOM 0 HE1 HIS A 26 3.312 15.509 -12.792 1.00 41.10 H new ATOM 340 N HIS A 27 -1.164 21.226 -13.999 1.00 60.10 N ATOM 341 CA HIS A 27 -2.212 22.236 -14.095 1.00 71.32 C ATOM 342 C HIS A 27 -3.136 21.949 -15.275 1.00 35.35 C ATOM 343 O HIS A 27 -2.952 20.969 -15.997 1.00 70.13 O ATOM 344 CB HIS A 27 -1.597 23.628 -14.242 1.00 24.44 C ATOM 345 CG HIS A 27 -1.997 24.577 -13.155 1.00 13.03 C ATOM 346 ND1 HIS A 27 -2.133 24.197 -11.836 1.00 50.50 N ATOM 347 CD2 HIS A 27 -2.291 25.898 -13.197 1.00 24.24 C ATOM 348 CE1 HIS A 27 -2.494 25.243 -11.114 1.00 52.21 C ATOM 349 NE2 HIS A 27 -2.596 26.288 -11.916 1.00 33.10 N ATOM 0 H HIS A 27 -0.868 20.839 -14.895 1.00 60.10 H new ATOM 0 HA HIS A 27 -2.800 22.202 -13.178 1.00 71.32 H new ATOM 0 HB2 HIS A 27 -0.511 23.537 -14.252 1.00 24.44 H new ATOM 0 HB3 HIS A 27 -1.891 24.046 -15.205 1.00 24.44 H new ATOM 0 HD1 HIS A 27 -1.979 23.256 -11.475 1.00 50.50 H new ATOM 0 HD2 HIS A 27 -2.286 26.528 -14.074 1.00 24.24 H new ATOM 0 HE1 HIS A 27 -2.675 25.244 -10.049 1.00 52.21 H new ATOM 357 N CYS A 28 -4.132 22.809 -15.463 1.00 22.31 N ATOM 358 CA CYS A 28 -5.086 22.648 -16.553 1.00 71.31 C ATOM 359 C CYS A 28 -4.993 23.813 -17.534 1.00 63.33 C ATOM 360 O CYS A 28 -5.511 24.900 -17.276 1.00 23.44 O ATOM 361 CB CYS A 28 -6.509 22.544 -16.002 1.00 35.03 C ATOM 362 SG CYS A 28 -6.882 20.951 -15.200 1.00 71.14 S ATOM 0 H CYS A 28 -4.299 23.625 -14.874 1.00 22.31 H new ATOM 0 HA CYS A 28 -4.841 21.728 -17.084 1.00 71.31 H new ATOM 0 HB2 CYS A 28 -6.668 23.347 -15.282 1.00 35.03 H new ATOM 0 HB3 CYS A 28 -7.215 22.702 -16.817 1.00 35.03 H new ATOM 367 N HIS A 29 -4.329 23.578 -18.662 1.00 23.13 N ATOM 368 CA HIS A 29 -4.168 24.607 -19.683 1.00 2.13 C ATOM 369 C HIS A 29 -5.467 24.814 -20.455 1.00 71.34 C ATOM 370 O HIS A 29 -5.960 23.900 -21.117 1.00 35.54 O ATOM 371 CB HIS A 29 -3.043 24.228 -20.646 1.00 43.10 C ATOM 372 CG HIS A 29 -2.708 25.306 -21.630 1.00 55.25 C ATOM 373 ND1 HIS A 29 -2.220 26.541 -21.258 1.00 30.32 N ATOM 374 CD2 HIS A 29 -2.793 25.329 -22.981 1.00 53.02 C ATOM 375 CE1 HIS A 29 -2.021 27.277 -22.336 1.00 64.24 C ATOM 376 NE2 HIS A 29 -2.360 26.565 -23.396 1.00 33.54 N ATOM 0 H HIS A 29 -3.894 22.684 -18.892 1.00 23.13 H new ATOM 0 HA HIS A 29 -3.910 25.541 -19.185 1.00 2.13 H new ATOM 0 HB2 HIS A 29 -2.150 23.983 -20.070 1.00 43.10 H new ATOM 0 HB3 HIS A 29 -3.329 23.328 -21.190 1.00 43.10 H new ATOM 0 HD2 HIS A 29 -3.137 24.525 -23.615 1.00 53.02 H new ATOM 0 HE1 HIS A 29 -1.645 28.289 -22.349 1.00 64.24 H new ATOM 0 HE2 HIS A 29 -2.309 26.881 -24.364 1.00 33.54 H new ATOM 384 N CYS A 30 -6.017 26.020 -20.367 1.00 11.02 N ATOM 385 CA CYS A 30 -7.259 26.347 -21.056 1.00 15.10 C ATOM 386 C CYS A 30 -7.075 27.560 -21.963 1.00 13.51 C ATOM 387 O CYS A 30 -6.135 28.341 -21.814 1.00 0.11 O ATOM 388 CB CYS A 30 -8.373 26.618 -20.043 1.00 11.44 C ATOM 389 SG CYS A 30 -9.550 25.242 -19.845 1.00 51.00 S ATOM 0 H CYS A 30 -5.621 26.788 -19.825 1.00 11.02 H new ATOM 0 HA CYS A 30 -7.538 25.493 -21.673 1.00 15.10 H new ATOM 0 HB2 CYS A 30 -7.923 26.839 -19.075 1.00 11.44 H new ATOM 0 HB3 CYS A 30 -8.921 27.509 -20.351 1.00 11.44 H new ATOM 394 N PRO A 31 -7.994 27.724 -22.926 1.00 15.11 N ATOM 395 CA PRO A 31 -7.956 28.840 -23.875 1.00 50.34 C ATOM 396 C PRO A 31 -8.271 30.177 -23.212 1.00 63.20 C ATOM 397 O PRO A 31 -8.317 30.276 -21.986 1.00 53.24 O ATOM 398 CB PRO A 31 -9.042 28.479 -24.892 1.00 31.02 C ATOM 399 CG PRO A 31 -9.984 27.600 -24.144 1.00 2.05 C ATOM 400 CD PRO A 31 -9.142 26.832 -23.162 1.00 13.43 C ATOM 0 HA PRO A 31 -6.966 28.967 -24.314 1.00 50.34 H new ATOM 0 HB2 PRO A 31 -9.545 29.370 -25.267 1.00 31.02 H new ATOM 0 HB3 PRO A 31 -8.621 27.964 -25.755 1.00 31.02 H new ATOM 0 HG2 PRO A 31 -10.743 28.189 -23.630 1.00 2.05 H new ATOM 0 HG3 PRO A 31 -10.508 26.925 -24.820 1.00 2.05 H new ATOM 0 HD2 PRO A 31 -9.687 26.626 -22.241 1.00 13.43 H new ATOM 0 HD3 PRO A 31 -8.827 25.871 -23.568 1.00 13.43 H new ATOM 408 N ALA A 32 -8.486 31.202 -24.030 1.00 33.11 N ATOM 409 CA ALA A 32 -8.799 32.532 -23.522 1.00 32.21 C ATOM 410 C ALA A 32 -9.879 33.202 -24.365 1.00 62.31 C ATOM 411 O ALA A 32 -10.473 32.576 -25.241 1.00 73.55 O ATOM 412 CB ALA A 32 -7.545 33.392 -23.487 1.00 24.12 C ATOM 0 H ALA A 32 -8.449 31.137 -25.047 1.00 33.11 H new ATOM 0 HA ALA A 32 -9.182 32.425 -22.507 1.00 32.21 H new ATOM 0 HB1 ALA A 32 -7.794 34.382 -23.106 1.00 24.12 H new ATOM 0 HB2 ALA A 32 -6.804 32.928 -22.836 1.00 24.12 H new ATOM 0 HB3 ALA A 32 -7.138 33.483 -24.494 1.00 24.12 H new ATOM 418 N GLY A 33 -10.128 34.479 -24.094 1.00 1.35 N ATOM 419 CA GLY A 33 -11.137 35.212 -24.836 1.00 3.43 C ATOM 420 C GLY A 33 -10.746 35.432 -26.284 1.00 1.13 C ATOM 421 O GLY A 33 -10.390 34.488 -26.989 1.00 74.31 O ATOM 0 H GLY A 33 -9.649 35.019 -23.374 1.00 1.35 H new ATOM 0 HA2 GLY A 33 -12.080 34.667 -24.796 1.00 3.43 H new ATOM 0 HA3 GLY A 33 -11.306 36.177 -24.358 1.00 3.43 H new ATOM 425 N LYS A 34 -10.813 36.682 -26.730 1.00 22.12 N ATOM 426 CA LYS A 34 -10.464 37.024 -28.103 1.00 43.24 C ATOM 427 C LYS A 34 -9.064 36.527 -28.449 1.00 43.10 C ATOM 428 O LYS A 34 -8.358 35.989 -27.596 1.00 32.30 O ATOM 429 CB LYS A 34 -10.544 38.538 -28.310 1.00 11.54 C ATOM 430 CG LYS A 34 -11.832 38.994 -28.974 1.00 1.45 C ATOM 431 CD LYS A 34 -11.613 39.337 -30.438 1.00 14.44 C ATOM 432 CE LYS A 34 -11.369 40.826 -30.631 1.00 12.22 C ATOM 433 NZ LYS A 34 -10.058 41.093 -31.284 1.00 24.13 N ATOM 0 H LYS A 34 -11.106 37.475 -26.160 1.00 22.12 H new ATOM 0 HA LYS A 34 -11.178 36.535 -28.765 1.00 43.24 H new ATOM 0 HB2 LYS A 34 -10.448 39.034 -27.344 1.00 11.54 H new ATOM 0 HB3 LYS A 34 -9.698 38.858 -28.918 1.00 11.54 H new ATOM 0 HG2 LYS A 34 -12.583 38.208 -28.892 1.00 1.45 H new ATOM 0 HG3 LYS A 34 -12.224 39.866 -28.450 1.00 1.45 H new ATOM 0 HD2 LYS A 34 -10.761 38.775 -30.821 1.00 14.44 H new ATOM 0 HD3 LYS A 34 -12.483 39.032 -31.019 1.00 14.44 H new ATOM 0 HE2 LYS A 34 -12.170 41.250 -31.237 1.00 12.22 H new ATOM 0 HE3 LYS A 34 -11.402 41.328 -29.664 1.00 12.22 H new ATOM 0 HZ1 LYS A 34 -9.929 42.119 -31.398 1.00 24.13 H new ATOM 0 HZ2 LYS A 34 -9.292 40.711 -30.693 1.00 24.13 H new ATOM 0 HZ3 LYS A 34 -10.036 40.636 -32.218 1.00 24.13 H new ATOM 447 N TRP A 35 -8.668 36.712 -29.703 1.00 52.32 N ATOM 448 CA TRP A 35 -7.351 36.284 -30.160 1.00 72.53 C ATOM 449 C TRP A 35 -7.204 34.770 -30.053 1.00 22.22 C ATOM 450 O TRP A 35 -7.821 34.135 -29.196 1.00 52.24 O ATOM 451 CB TRP A 35 -6.256 36.974 -29.346 1.00 12.13 C ATOM 452 CG TRP A 35 -4.886 36.429 -29.610 1.00 65.53 C ATOM 453 CD1 TRP A 35 -4.095 35.738 -28.736 1.00 75.13 C ATOM 454 CD2 TRP A 35 -4.144 36.530 -30.831 1.00 4.24 C ATOM 455 NE1 TRP A 35 -2.907 35.404 -29.340 1.00 10.13 N ATOM 456 CE2 TRP A 35 -2.912 35.878 -30.625 1.00 31.20 C ATOM 457 CE3 TRP A 35 -4.400 37.107 -32.077 1.00 73.33 C ATOM 458 CZ2 TRP A 35 -1.942 35.789 -31.620 1.00 31.22 C ATOM 459 CZ3 TRP A 35 -3.436 37.018 -33.063 1.00 74.25 C ATOM 460 CH2 TRP A 35 -2.220 36.362 -32.831 1.00 0.43 C ATOM 0 H TRP A 35 -9.240 37.156 -30.422 1.00 52.32 H new ATOM 0 HA TRP A 35 -7.247 36.568 -31.207 1.00 72.53 H new ATOM 0 HB2 TRP A 35 -6.264 38.041 -29.571 1.00 12.13 H new ATOM 0 HB3 TRP A 35 -6.482 36.870 -28.285 1.00 12.13 H new ATOM 0 HD1 TRP A 35 -4.364 35.491 -27.720 1.00 75.13 H new ATOM 0 HE1 TRP A 35 -2.145 34.887 -28.902 1.00 10.13 H new ATOM 0 HE3 TRP A 35 -5.335 37.614 -32.266 1.00 73.33 H new ATOM 0 HZ2 TRP A 35 -1.003 35.285 -31.442 1.00 31.22 H new ATOM 0 HZ3 TRP A 35 -3.623 37.462 -34.030 1.00 74.25 H new ATOM 0 HH2 TRP A 35 -1.488 36.308 -33.623 1.00 0.43 H new ATOM 471 N LEU A 36 -6.383 34.196 -30.926 1.00 10.23 N ATOM 472 CA LEU A 36 -6.154 32.755 -30.928 1.00 54.43 C ATOM 473 C LEU A 36 -7.431 32.002 -31.288 1.00 41.25 C ATOM 474 O LEU A 36 -8.143 31.490 -30.425 1.00 15.12 O ATOM 475 CB LEU A 36 -5.647 32.297 -29.560 1.00 11.22 C ATOM 476 CG LEU A 36 -4.917 30.954 -29.530 1.00 45.31 C ATOM 477 CD1 LEU A 36 -3.574 31.061 -30.237 1.00 53.11 C ATOM 478 CD2 LEU A 36 -4.730 30.480 -28.096 1.00 42.41 C ATOM 0 H LEU A 36 -5.865 34.706 -31.641 1.00 10.23 H new ATOM 0 HA LEU A 36 -5.398 32.533 -31.681 1.00 54.43 H new ATOM 0 HB2 LEU A 36 -4.976 33.062 -29.169 1.00 11.22 H new ATOM 0 HB3 LEU A 36 -6.497 32.241 -28.880 1.00 11.22 H new ATOM 0 HG LEU A 36 -5.526 30.220 -30.058 1.00 45.31 H new ATOM 0 HD11 LEU A 36 -3.068 30.096 -30.206 1.00 53.11 H new ATOM 0 HD12 LEU A 36 -3.732 31.355 -31.275 1.00 53.11 H new ATOM 0 HD13 LEU A 36 -2.959 31.809 -29.738 1.00 53.11 H new ATOM 0 HD21 LEU A 36 -4.209 29.523 -28.094 1.00 42.41 H new ATOM 0 HD22 LEU A 36 -4.143 31.214 -27.544 1.00 42.41 H new ATOM 0 HD23 LEU A 36 -5.704 30.363 -27.621 1.00 42.41 H new ATOM 490 N PRO A 37 -7.727 31.930 -32.595 1.00 12.04 N ATOM 491 CA PRO A 37 -8.917 31.239 -33.099 1.00 72.34 C ATOM 492 C PRO A 37 -8.821 29.726 -32.937 1.00 60.54 C ATOM 493 O PRO A 37 -7.750 29.188 -32.658 1.00 51.22 O ATOM 494 CB PRO A 37 -8.945 31.617 -34.582 1.00 41.04 C ATOM 495 CG PRO A 37 -7.527 31.923 -34.922 1.00 0.33 C ATOM 496 CD PRO A 37 -6.923 32.517 -33.679 1.00 41.34 C ATOM 0 HA PRO A 37 -9.816 31.527 -32.554 1.00 72.34 H new ATOM 0 HB2 PRO A 37 -9.331 30.800 -35.192 1.00 41.04 H new ATOM 0 HB3 PRO A 37 -9.589 32.478 -34.759 1.00 41.04 H new ATOM 0 HG2 PRO A 37 -6.994 31.021 -35.222 1.00 0.33 H new ATOM 0 HG3 PRO A 37 -7.468 32.621 -35.757 1.00 0.33 H new ATOM 0 HD2 PRO A 37 -5.868 32.259 -33.582 1.00 41.34 H new ATOM 0 HD3 PRO A 37 -6.986 33.605 -33.682 1.00 41.34 H new ATOM 504 N GLY A 38 -9.948 29.043 -33.115 1.00 71.21 N ATOM 505 CA GLY A 38 -9.968 27.598 -32.985 1.00 34.42 C ATOM 506 C GLY A 38 -9.537 27.134 -31.608 1.00 33.43 C ATOM 507 O GLY A 38 -8.870 26.108 -31.471 1.00 25.42 O ATOM 0 H GLY A 38 -10.847 29.465 -33.347 1.00 71.21 H new ATOM 0 HA2 GLY A 38 -10.974 27.232 -33.190 1.00 34.42 H new ATOM 0 HA3 GLY A 38 -9.310 27.160 -33.735 1.00 34.42 H new ATOM 511 N LEU A 39 -9.918 27.890 -30.584 1.00 45.43 N ATOM 512 CA LEU A 39 -9.565 27.552 -29.210 1.00 3.02 C ATOM 513 C LEU A 39 -9.951 26.112 -28.887 1.00 42.12 C ATOM 514 O LEU A 39 -11.129 25.755 -28.905 1.00 11.55 O ATOM 515 CB LEU A 39 -10.255 28.508 -28.235 1.00 70.22 C ATOM 516 CG LEU A 39 -9.796 29.966 -28.286 1.00 74.45 C ATOM 517 CD1 LEU A 39 -10.785 30.862 -27.557 1.00 51.14 C ATOM 518 CD2 LEU A 39 -8.404 30.108 -27.690 1.00 21.15 C ATOM 0 H LEU A 39 -10.472 28.741 -30.680 1.00 45.43 H new ATOM 0 HA LEU A 39 -8.485 27.652 -29.104 1.00 3.02 H new ATOM 0 HB2 LEU A 39 -11.328 28.479 -28.427 1.00 70.22 H new ATOM 0 HB3 LEU A 39 -10.102 28.135 -27.222 1.00 70.22 H new ATOM 0 HG LEU A 39 -9.755 30.278 -29.330 1.00 74.45 H new ATOM 0 HD11 LEU A 39 -10.442 31.896 -27.603 1.00 51.14 H new ATOM 0 HD12 LEU A 39 -11.764 30.783 -28.029 1.00 51.14 H new ATOM 0 HD13 LEU A 39 -10.858 30.551 -26.515 1.00 51.14 H new ATOM 0 HD21 LEU A 39 -8.094 31.152 -27.735 1.00 21.15 H new ATOM 0 HD22 LEU A 39 -8.417 29.778 -26.651 1.00 21.15 H new ATOM 0 HD23 LEU A 39 -7.702 29.496 -28.256 1.00 21.15 H new ATOM 530 N PHE A 40 -8.950 25.289 -28.591 1.00 75.10 N ATOM 531 CA PHE A 40 -9.185 23.888 -28.263 1.00 32.42 C ATOM 532 C PHE A 40 -9.631 23.736 -26.811 1.00 42.23 C ATOM 533 O PHE A 40 -9.617 24.698 -26.043 1.00 51.11 O ATOM 534 CB PHE A 40 -7.918 23.065 -28.508 1.00 13.33 C ATOM 535 CG PHE A 40 -7.770 22.602 -29.929 1.00 21.44 C ATOM 536 CD1 PHE A 40 -8.580 21.596 -30.431 1.00 62.02 C ATOM 537 CD2 PHE A 40 -6.821 23.172 -30.762 1.00 21.33 C ATOM 538 CE1 PHE A 40 -8.445 21.167 -31.738 1.00 24.00 C ATOM 539 CE2 PHE A 40 -6.681 22.747 -32.070 1.00 14.13 C ATOM 540 CZ PHE A 40 -7.495 21.744 -32.559 1.00 12.14 C ATOM 0 H PHE A 40 -7.969 25.568 -28.572 1.00 75.10 H new ATOM 0 HA PHE A 40 -9.981 23.518 -28.910 1.00 32.42 H new ATOM 0 HB2 PHE A 40 -7.048 23.663 -28.236 1.00 13.33 H new ATOM 0 HB3 PHE A 40 -7.926 22.196 -27.850 1.00 13.33 H new ATOM 0 HD1 PHE A 40 -9.325 21.142 -29.794 1.00 62.02 H new ATOM 0 HD2 PHE A 40 -6.183 23.958 -30.385 1.00 21.33 H new ATOM 0 HE1 PHE A 40 -9.082 20.381 -32.117 1.00 24.00 H new ATOM 0 HE2 PHE A 40 -5.936 23.199 -32.709 1.00 14.13 H new ATOM 0 HZ PHE A 40 -7.389 21.411 -33.581 1.00 12.14 H new ATOM 550 N ARG A 41 -10.026 22.522 -26.444 1.00 21.34 N ATOM 551 CA ARG A 41 -10.477 22.244 -25.085 1.00 75.25 C ATOM 552 C ARG A 41 -9.330 22.391 -24.090 1.00 52.12 C ATOM 553 O ARG A 41 -8.257 22.888 -24.433 1.00 0.43 O ATOM 554 CB ARG A 41 -11.064 20.834 -24.999 1.00 30.42 C ATOM 555 CG ARG A 41 -10.012 19.737 -24.968 1.00 1.20 C ATOM 556 CD ARG A 41 -10.561 18.423 -25.501 1.00 41.10 C ATOM 557 NE ARG A 41 -10.139 18.171 -26.876 1.00 43.12 N ATOM 558 CZ ARG A 41 -8.893 17.859 -27.217 1.00 74.41 C ATOM 559 NH1 ARG A 41 -7.953 17.760 -26.288 1.00 31.34 N ATOM 560 NH2 ARG A 41 -8.587 17.644 -28.490 1.00 62.30 N ATOM 0 H ARG A 41 -10.043 21.715 -27.068 1.00 21.34 H new ATOM 0 HA ARG A 41 -11.250 22.969 -24.830 1.00 75.25 H new ATOM 0 HB2 ARG A 41 -11.680 20.760 -24.103 1.00 30.42 H new ATOM 0 HB3 ARG A 41 -11.722 20.671 -25.853 1.00 30.42 H new ATOM 0 HG2 ARG A 41 -9.151 20.041 -25.563 1.00 1.20 H new ATOM 0 HG3 ARG A 41 -9.660 19.598 -23.946 1.00 1.20 H new ATOM 0 HD2 ARG A 41 -10.226 17.605 -24.863 1.00 41.10 H new ATOM 0 HD3 ARG A 41 -11.650 18.439 -25.453 1.00 41.10 H new ATOM 0 HE ARG A 41 -10.839 18.238 -27.615 1.00 43.12 H new ATOM 0 HH11 ARG A 41 -8.185 17.923 -25.308 1.00 31.34 H new ATOM 0 HH12 ARG A 41 -6.998 17.520 -26.553 1.00 31.34 H new ATOM 0 HH21 ARG A 41 -9.308 17.718 -29.207 1.00 62.30 H new ATOM 0 HH22 ARG A 41 -7.631 17.405 -28.751 1.00 62.30 H new ATOM 574 N CYS A 42 -9.564 21.956 -22.857 1.00 14.23 N ATOM 575 CA CYS A 42 -8.552 22.040 -21.811 1.00 33.03 C ATOM 576 C CYS A 42 -7.664 20.799 -21.813 1.00 11.14 C ATOM 577 O CYS A 42 -8.085 19.721 -22.233 1.00 64.33 O ATOM 578 CB CYS A 42 -9.216 22.204 -20.442 1.00 21.51 C ATOM 579 SG CYS A 42 -8.544 23.575 -19.449 1.00 54.52 S ATOM 0 H CYS A 42 -10.446 21.541 -22.557 1.00 14.23 H new ATOM 0 HA CYS A 42 -7.929 22.911 -22.012 1.00 33.03 H new ATOM 0 HB2 CYS A 42 -10.285 22.363 -20.585 1.00 21.51 H new ATOM 0 HB3 CYS A 42 -9.104 21.275 -19.882 1.00 21.51 H new ATOM 584 N THR A 43 -6.432 20.959 -21.339 1.00 12.11 N ATOM 585 CA THR A 43 -5.484 19.854 -21.286 1.00 60.45 C ATOM 586 C THR A 43 -4.618 19.931 -20.034 1.00 42.15 C ATOM 587 O THR A 43 -4.241 21.018 -19.594 1.00 65.54 O ATOM 588 CB THR A 43 -4.572 19.836 -22.528 1.00 1.44 C ATOM 589 OG1 THR A 43 -4.051 21.148 -22.771 1.00 73.13 O ATOM 590 CG2 THR A 43 -5.334 19.352 -23.752 1.00 44.02 C ATOM 0 H THR A 43 -6.068 21.844 -20.986 1.00 12.11 H new ATOM 0 HA THR A 43 -6.071 18.936 -21.262 1.00 60.45 H new ATOM 0 HB THR A 43 -3.748 19.148 -22.338 1.00 1.44 H new ATOM 0 HG1 THR A 43 -3.419 21.386 -22.061 1.00 73.13 H new ATOM 0 HG21 THR A 43 -4.670 19.348 -24.616 1.00 44.02 H new ATOM 0 HG22 THR A 43 -5.704 18.342 -23.574 1.00 44.02 H new ATOM 0 HG23 THR A 43 -6.175 20.018 -23.944 1.00 44.02 H new ATOM 598 N CYS A 44 -4.305 18.772 -19.464 1.00 41.35 N ATOM 599 CA CYS A 44 -3.482 18.708 -18.262 1.00 54.25 C ATOM 600 C CYS A 44 -2.001 18.815 -18.611 1.00 4.40 C ATOM 601 O CYS A 44 -1.431 17.913 -19.223 1.00 64.21 O ATOM 602 CB CYS A 44 -3.747 17.404 -17.507 1.00 41.22 C ATOM 603 SG CYS A 44 -4.809 17.597 -16.040 1.00 2.24 S ATOM 0 H CYS A 44 -4.609 17.864 -19.815 1.00 41.35 H new ATOM 0 HA CYS A 44 -3.748 19.550 -17.623 1.00 54.25 H new ATOM 0 HB2 CYS A 44 -4.212 16.691 -18.188 1.00 41.22 H new ATOM 0 HB3 CYS A 44 -2.794 16.975 -17.198 1.00 41.22 H new ATOM 608 N GLN A 45 -1.384 19.925 -18.216 1.00 74.12 N ATOM 609 CA GLN A 45 0.031 20.150 -18.487 1.00 55.02 C ATOM 610 C GLN A 45 0.846 20.102 -17.199 1.00 71.22 C ATOM 611 O GLN A 45 0.315 20.307 -16.108 1.00 35.42 O ATOM 612 CB GLN A 45 0.230 21.499 -19.181 1.00 63.51 C ATOM 613 CG GLN A 45 0.136 21.423 -20.696 1.00 72.14 C ATOM 614 CD GLN A 45 -0.932 20.455 -21.167 1.00 51.20 C ATOM 615 OE1 GLN A 45 -2.127 20.720 -21.036 1.00 54.22 O ATOM 616 NE2 GLN A 45 -0.506 19.325 -21.719 1.00 3.30 N ATOM 0 H GLN A 45 -1.842 20.682 -17.708 1.00 74.12 H new ATOM 0 HA GLN A 45 0.380 19.355 -19.146 1.00 55.02 H new ATOM 0 HB2 GLN A 45 -0.518 22.201 -18.814 1.00 63.51 H new ATOM 0 HB3 GLN A 45 1.206 21.900 -18.905 1.00 63.51 H new ATOM 0 HG2 GLN A 45 -0.078 22.415 -21.093 1.00 72.14 H new ATOM 0 HG3 GLN A 45 1.101 21.119 -21.101 1.00 72.14 H new ATOM 0 HE21 GLN A 45 0.494 19.146 -21.808 1.00 3.30 H new ATOM 0 HE22 GLN A 45 -1.179 18.636 -22.054 1.00 3.30 H new ATOM 625 N VAL A 46 2.140 19.829 -17.334 1.00 10.23 N ATOM 626 CA VAL A 46 3.029 19.755 -16.181 1.00 24.32 C ATOM 627 C VAL A 46 3.359 21.145 -15.650 1.00 40.42 C ATOM 628 O VAL A 46 3.325 22.129 -16.390 1.00 43.24 O ATOM 629 CB VAL A 46 4.341 19.026 -16.530 1.00 12.22 C ATOM 630 CG1 VAL A 46 5.126 18.706 -15.267 1.00 70.51 C ATOM 631 CG2 VAL A 46 4.052 17.761 -17.324 1.00 10.14 C ATOM 0 H VAL A 46 2.596 19.656 -18.230 1.00 10.23 H new ATOM 0 HA VAL A 46 2.502 19.192 -15.411 1.00 24.32 H new ATOM 0 HB VAL A 46 4.949 19.685 -17.149 1.00 12.22 H new ATOM 0 HG11 VAL A 46 6.049 18.191 -15.533 1.00 70.51 H new ATOM 0 HG12 VAL A 46 5.364 19.631 -14.743 1.00 70.51 H new ATOM 0 HG13 VAL A 46 4.527 18.066 -14.619 1.00 70.51 H new ATOM 0 HG21 VAL A 46 4.990 17.259 -17.562 1.00 10.14 H new ATOM 0 HG22 VAL A 46 3.424 17.095 -16.732 1.00 10.14 H new ATOM 0 HG23 VAL A 46 3.535 18.021 -18.248 1.00 10.14 H new ATOM 641 N THR A 47 3.679 21.221 -14.362 1.00 52.00 N ATOM 642 CA THR A 47 4.014 22.491 -13.731 1.00 43.21 C ATOM 643 C THR A 47 5.495 22.553 -13.373 1.00 33.14 C ATOM 644 O THR A 47 5.941 21.904 -12.427 1.00 14.32 O ATOM 645 CB THR A 47 3.179 22.724 -12.458 1.00 23.22 C ATOM 646 OG1 THR A 47 1.792 22.501 -12.734 1.00 61.21 O ATOM 647 CG2 THR A 47 3.376 24.138 -11.932 1.00 61.15 C ATOM 0 H THR A 47 3.713 20.417 -13.735 1.00 52.00 H new ATOM 0 HA THR A 47 3.785 23.273 -14.454 1.00 43.21 H new ATOM 0 HB THR A 47 3.515 22.020 -11.696 1.00 23.22 H new ATOM 0 HG1 THR A 47 1.294 23.334 -12.599 1.00 61.21 H new ATOM 0 HG21 THR A 47 2.776 24.279 -11.033 1.00 61.15 H new ATOM 0 HG22 THR A 47 4.428 24.295 -11.695 1.00 61.15 H new ATOM 0 HG23 THR A 47 3.065 24.855 -12.691 1.00 61.15 H new ATOM 655 N GLU A 48 6.251 23.338 -14.134 1.00 20.41 N ATOM 656 CA GLU A 48 7.682 23.483 -13.895 1.00 21.00 C ATOM 657 C GLU A 48 7.946 24.456 -12.750 1.00 4.41 C ATOM 658 O GLU A 48 8.869 24.264 -11.958 1.00 35.35 O ATOM 659 CB GLU A 48 8.387 23.967 -15.164 1.00 11.53 C ATOM 660 CG GLU A 48 9.870 24.235 -14.972 1.00 23.14 C ATOM 661 CD GLU A 48 10.666 24.053 -16.249 1.00 61.05 C ATOM 662 OE1 GLU A 48 10.552 24.915 -17.146 1.00 64.12 O ATOM 663 OE2 GLU A 48 11.402 23.050 -16.353 1.00 71.52 O ATOM 0 H GLU A 48 5.897 23.883 -14.920 1.00 20.41 H new ATOM 0 HA GLU A 48 8.079 22.507 -13.618 1.00 21.00 H new ATOM 0 HB2 GLU A 48 8.260 23.220 -15.947 1.00 11.53 H new ATOM 0 HB3 GLU A 48 7.904 24.880 -15.512 1.00 11.53 H new ATOM 0 HG2 GLU A 48 10.007 25.252 -14.605 1.00 23.14 H new ATOM 0 HG3 GLU A 48 10.260 23.565 -14.206 1.00 23.14 H new ATOM 670 N SER A 49 7.131 25.503 -12.670 1.00 74.23 N ATOM 671 CA SER A 49 7.278 26.509 -11.626 1.00 1.34 C ATOM 672 C SER A 49 6.665 26.026 -10.315 1.00 30.31 C ATOM 673 O SER A 49 6.303 24.857 -10.180 1.00 73.22 O ATOM 674 CB SER A 49 6.620 27.822 -12.056 1.00 22.21 C ATOM 675 OG SER A 49 6.422 27.857 -13.459 1.00 21.04 O ATOM 0 H SER A 49 6.361 25.676 -13.317 1.00 74.23 H new ATOM 0 HA SER A 49 8.343 26.679 -11.468 1.00 1.34 H new ATOM 0 HB2 SER A 49 5.663 27.936 -11.547 1.00 22.21 H new ATOM 0 HB3 SER A 49 7.245 28.662 -11.753 1.00 22.21 H new ATOM 0 HG SER A 49 5.999 28.705 -13.709 1.00 21.04 H new ATOM 681 N ASP A 50 6.552 26.934 -9.352 1.00 22.54 N ATOM 682 CA ASP A 50 5.982 26.602 -8.051 1.00 61.51 C ATOM 683 C ASP A 50 4.543 27.097 -7.946 1.00 2.11 C ATOM 684 O ASP A 50 4.164 27.734 -6.963 1.00 24.35 O ATOM 685 CB ASP A 50 6.827 27.209 -6.930 1.00 71.20 C ATOM 686 CG ASP A 50 8.184 26.545 -6.803 1.00 40.03 C ATOM 687 OD1 ASP A 50 8.227 25.344 -6.464 1.00 3.21 O ATOM 688 OD2 ASP A 50 9.203 27.227 -7.043 1.00 20.44 O ATOM 0 H ASP A 50 6.847 27.906 -9.447 1.00 22.54 H new ATOM 0 HA ASP A 50 5.982 25.517 -7.948 1.00 61.51 H new ATOM 0 HB2 ASP A 50 6.963 28.274 -7.118 1.00 71.20 H new ATOM 0 HB3 ASP A 50 6.291 27.118 -5.985 1.00 71.20 H new ATOM 693 N LYS A 51 3.745 26.802 -8.966 1.00 61.25 N ATOM 694 CA LYS A 51 2.347 27.216 -8.990 1.00 45.43 C ATOM 695 C LYS A 51 1.449 26.075 -9.455 1.00 61.24 C ATOM 696 O LYS A 51 1.369 25.781 -10.648 1.00 64.22 O ATOM 697 CB LYS A 51 2.169 28.427 -9.909 1.00 52.02 C ATOM 698 CG LYS A 51 3.220 29.504 -9.708 1.00 4.35 C ATOM 699 CD LYS A 51 2.916 30.743 -10.534 1.00 31.51 C ATOM 700 CE LYS A 51 1.775 31.548 -9.931 1.00 41.12 C ATOM 701 NZ LYS A 51 1.417 32.720 -10.777 1.00 12.54 N ATOM 0 H LYS A 51 4.043 26.277 -9.788 1.00 61.25 H new ATOM 0 HA LYS A 51 2.058 27.491 -7.976 1.00 45.43 H new ATOM 0 HB2 LYS A 51 2.198 28.093 -10.946 1.00 52.02 H new ATOM 0 HB3 LYS A 51 1.182 28.858 -9.740 1.00 52.02 H new ATOM 0 HG2 LYS A 51 3.269 29.773 -8.653 1.00 4.35 H new ATOM 0 HG3 LYS A 51 4.200 29.113 -9.984 1.00 4.35 H new ATOM 0 HD2 LYS A 51 3.808 31.366 -10.599 1.00 31.51 H new ATOM 0 HD3 LYS A 51 2.658 30.449 -11.551 1.00 31.51 H new ATOM 0 HE2 LYS A 51 0.902 30.907 -9.810 1.00 41.12 H new ATOM 0 HE3 LYS A 51 2.058 31.891 -8.936 1.00 41.12 H new ATOM 0 HZ1 LYS A 51 0.636 33.243 -10.333 1.00 12.54 H new ATOM 0 HZ2 LYS A 51 2.243 33.345 -10.872 1.00 12.54 H new ATOM 0 HZ3 LYS A 51 1.122 32.391 -11.719 1.00 12.54 H new ATOM 715 N VAL A 52 0.773 25.435 -8.506 1.00 41.32 N ATOM 716 CA VAL A 52 -0.122 24.328 -8.819 1.00 62.43 C ATOM 717 C VAL A 52 -1.400 24.403 -7.991 1.00 63.43 C ATOM 718 O VAL A 52 -1.577 25.315 -7.186 1.00 5.33 O ATOM 719 CB VAL A 52 0.559 22.969 -8.571 1.00 30.54 C ATOM 720 CG1 VAL A 52 1.543 22.652 -9.687 1.00 33.34 C ATOM 721 CG2 VAL A 52 1.254 22.961 -7.218 1.00 4.13 C ATOM 0 H VAL A 52 0.828 25.665 -7.514 1.00 41.32 H new ATOM 0 HA VAL A 52 -0.373 24.413 -9.876 1.00 62.43 H new ATOM 0 HB VAL A 52 -0.208 22.194 -8.565 1.00 30.54 H new ATOM 0 HG11 VAL A 52 2.014 21.688 -9.494 1.00 33.34 H new ATOM 0 HG12 VAL A 52 1.013 22.613 -10.639 1.00 33.34 H new ATOM 0 HG13 VAL A 52 2.308 23.428 -9.729 1.00 33.34 H new ATOM 0 HG21 VAL A 52 1.730 21.993 -7.059 1.00 4.13 H new ATOM 0 HG22 VAL A 52 2.010 23.746 -7.193 1.00 4.13 H new ATOM 0 HG23 VAL A 52 0.521 23.138 -6.431 1.00 4.13 H new ATOM 731 N ASN A 53 -2.288 23.435 -8.195 1.00 52.45 N ATOM 732 CA ASN A 53 -3.551 23.392 -7.467 1.00 71.44 C ATOM 733 C ASN A 53 -3.316 23.499 -5.964 1.00 32.33 C ATOM 734 O ASN A 53 -2.314 23.007 -5.444 1.00 11.31 O ATOM 735 CB ASN A 53 -4.303 22.098 -7.787 1.00 31.14 C ATOM 736 CG ASN A 53 -3.370 20.916 -7.964 1.00 71.34 C ATOM 737 OD1 ASN A 53 -2.305 20.853 -7.350 1.00 13.14 O ATOM 738 ND2 ASN A 53 -3.767 19.971 -8.809 1.00 42.02 N ATOM 0 H ASN A 53 -2.156 22.671 -8.858 1.00 52.45 H new ATOM 0 HA ASN A 53 -4.154 24.243 -7.783 1.00 71.44 H new ATOM 0 HB2 ASN A 53 -5.009 21.883 -6.985 1.00 31.14 H new ATOM 0 HB3 ASN A 53 -4.887 22.236 -8.697 1.00 31.14 H new ATOM 0 HD21 ASN A 53 -3.181 19.152 -8.970 1.00 42.02 H new ATOM 0 HD22 ASN A 53 -4.658 20.064 -9.297 1.00 42.02 H new ATOM 745 N LYS A 54 -4.247 24.144 -5.270 1.00 13.15 N ATOM 746 CA LYS A 54 -4.144 24.315 -3.825 1.00 54.12 C ATOM 747 C LYS A 54 -3.997 22.967 -3.127 1.00 14.02 C ATOM 748 O LYS A 54 -3.477 22.886 -2.014 1.00 1.42 O ATOM 749 CB LYS A 54 -5.376 25.048 -3.289 1.00 32.34 C ATOM 750 CG LYS A 54 -5.645 26.373 -3.981 1.00 33.23 C ATOM 751 CD LYS A 54 -7.135 26.643 -4.108 1.00 11.12 C ATOM 752 CE LYS A 54 -7.797 25.673 -5.074 1.00 32.20 C ATOM 753 NZ LYS A 54 -9.167 25.295 -4.629 1.00 31.22 N ATOM 0 H LYS A 54 -5.082 24.557 -5.685 1.00 13.15 H new ATOM 0 HA LYS A 54 -3.255 24.911 -3.617 1.00 54.12 H new ATOM 0 HB2 LYS A 54 -6.249 24.405 -3.402 1.00 32.34 H new ATOM 0 HB3 LYS A 54 -5.247 25.225 -2.221 1.00 32.34 H new ATOM 0 HG2 LYS A 54 -5.175 27.180 -3.419 1.00 33.23 H new ATOM 0 HG3 LYS A 54 -5.190 26.366 -4.971 1.00 33.23 H new ATOM 0 HD2 LYS A 54 -7.606 26.560 -3.128 1.00 11.12 H new ATOM 0 HD3 LYS A 54 -7.293 27.665 -4.452 1.00 11.12 H new ATOM 0 HE2 LYS A 54 -7.849 26.125 -6.064 1.00 32.20 H new ATOM 0 HE3 LYS A 54 -7.184 24.776 -5.165 1.00 32.20 H new ATOM 0 HZ1 LYS A 54 -9.584 24.633 -5.314 1.00 31.22 H new ATOM 0 HZ2 LYS A 54 -9.116 24.840 -3.695 1.00 31.22 H new ATOM 0 HZ3 LYS A 54 -9.759 26.148 -4.567 1.00 31.22 H new ATOM 767 N CYS A 55 -4.458 21.910 -3.788 1.00 1.13 N ATOM 768 CA CYS A 55 -4.377 20.565 -3.231 1.00 61.04 C ATOM 769 C CYS A 55 -2.933 20.199 -2.900 1.00 0.41 C ATOM 770 O CYS A 55 -1.986 20.674 -3.528 1.00 13.01 O ATOM 771 CB CYS A 55 -4.959 19.548 -4.215 1.00 31.10 C ATOM 772 SG CYS A 55 -6.514 18.779 -3.657 1.00 5.34 S ATOM 0 H CYS A 55 -4.891 21.959 -4.710 1.00 1.13 H new ATOM 0 HA CYS A 55 -4.959 20.544 -2.310 1.00 61.04 H new ATOM 0 HB2 CYS A 55 -5.133 20.042 -5.171 1.00 31.10 H new ATOM 0 HB3 CYS A 55 -4.221 18.765 -4.390 1.00 31.10 H new ATOM 777 N PRO A 56 -2.759 19.335 -1.889 1.00 63.13 N ATOM 778 CA PRO A 56 -1.434 18.885 -1.452 1.00 2.54 C ATOM 779 C PRO A 56 -0.763 17.976 -2.475 1.00 61.30 C ATOM 780 O PRO A 56 -1.388 17.503 -3.425 1.00 24.44 O ATOM 781 CB PRO A 56 -1.729 18.114 -0.163 1.00 2.23 C ATOM 782 CG PRO A 56 -3.139 17.658 -0.309 1.00 35.13 C ATOM 783 CD PRO A 56 -3.842 18.729 -1.096 1.00 43.15 C ATOM 0 HA PRO A 56 -0.744 19.718 -1.318 1.00 2.54 H new ATOM 0 HB2 PRO A 56 -1.050 17.270 -0.043 1.00 2.23 H new ATOM 0 HB3 PRO A 56 -1.607 18.749 0.715 1.00 2.23 H new ATOM 0 HG2 PRO A 56 -3.187 16.699 -0.825 1.00 35.13 H new ATOM 0 HG3 PRO A 56 -3.607 17.519 0.666 1.00 35.13 H new ATOM 0 HD2 PRO A 56 -4.622 18.313 -1.733 1.00 43.15 H new ATOM 0 HD3 PRO A 56 -4.319 19.460 -0.443 1.00 43.15 H new ATOM 791 N PRO A 57 0.540 17.723 -2.280 1.00 11.44 N ATOM 792 CA PRO A 57 1.323 16.867 -3.175 1.00 45.52 C ATOM 793 C PRO A 57 0.923 15.400 -3.072 1.00 22.24 C ATOM 794 O PRO A 57 -0.009 15.051 -2.348 1.00 22.51 O ATOM 795 CB PRO A 57 2.761 17.065 -2.687 1.00 52.44 C ATOM 796 CG PRO A 57 2.624 17.464 -1.258 1.00 64.24 C ATOM 797 CD PRO A 57 1.348 18.254 -1.169 1.00 21.22 C ATOM 0 HA PRO A 57 1.174 17.129 -4.223 1.00 45.52 H new ATOM 0 HB2 PRO A 57 3.343 16.149 -2.788 1.00 52.44 H new ATOM 0 HB3 PRO A 57 3.273 17.834 -3.265 1.00 52.44 H new ATOM 0 HG2 PRO A 57 2.587 16.588 -0.610 1.00 64.24 H new ATOM 0 HG3 PRO A 57 3.477 18.062 -0.936 1.00 64.24 H new ATOM 0 HD2 PRO A 57 0.853 18.111 -0.208 1.00 21.22 H new ATOM 0 HD3 PRO A 57 1.529 19.323 -1.279 1.00 21.22 H new ATOM 805 N ALA A 58 1.634 14.545 -3.799 1.00 60.53 N ATOM 806 CA ALA A 58 1.354 13.114 -3.787 1.00 10.12 C ATOM 807 C ALA A 58 2.645 12.302 -3.773 1.00 13.13 C ATOM 808 O ALA A 58 3.730 12.842 -3.983 1.00 1.32 O ATOM 809 CB ALA A 58 0.501 12.733 -4.988 1.00 23.21 C ATOM 0 H ALA A 58 2.408 14.818 -4.404 1.00 60.53 H new ATOM 0 HA ALA A 58 0.802 12.884 -2.876 1.00 10.12 H new ATOM 0 HB1 ALA A 58 0.300 11.662 -4.966 1.00 23.21 H new ATOM 0 HB2 ALA A 58 -0.441 13.280 -4.953 1.00 23.21 H new ATOM 0 HB3 ALA A 58 1.033 12.984 -5.906 1.00 23.21 H new ATOM 815 N GLU A 59 2.518 11.003 -3.523 1.00 62.52 N ATOM 816 CA GLU A 59 3.676 10.117 -3.480 1.00 42.44 C ATOM 817 C GLU A 59 4.732 10.649 -2.515 1.00 41.14 C ATOM 818 O GLU A 59 4.444 10.911 -1.348 1.00 62.11 O ATOM 819 CB GLU A 59 4.279 9.962 -4.878 1.00 61.21 C ATOM 820 CG GLU A 59 4.961 8.623 -5.101 1.00 64.31 C ATOM 821 CD GLU A 59 4.487 7.929 -6.363 1.00 51.23 C ATOM 822 OE1 GLU A 59 4.849 8.390 -7.466 1.00 33.00 O ATOM 823 OE2 GLU A 59 3.754 6.925 -6.248 1.00 35.23 O ATOM 0 H GLU A 59 1.626 10.541 -3.347 1.00 62.52 H new ATOM 0 HA GLU A 59 3.343 9.142 -3.125 1.00 42.44 H new ATOM 0 HB2 GLU A 59 3.491 10.087 -5.620 1.00 61.21 H new ATOM 0 HB3 GLU A 59 5.002 10.761 -5.043 1.00 61.21 H new ATOM 0 HG2 GLU A 59 6.039 8.774 -5.157 1.00 64.31 H new ATOM 0 HG3 GLU A 59 4.774 7.977 -4.243 1.00 64.31 H new