USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=7 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 27 HIS : no HD1:sc= -2.6 K(o=-2.6,f=-3.2) USER MOD Set 1.2: A 54 LYS NZ :NH3+ -122:sc= -0.0068 (180deg=-0.0141) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 66:sc= -2.31! USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-2.5) USER MOD Single : A 29 HIS : no HD1:sc= -0.44 X(o=-0.44,f=-0.4) 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= -2.21 X(o=-2.2,f=-2) USER MOD Single : A 47 THR OG1 : rot 47:sc= -0.197 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 53 ASN : amide:sc= -0.504 K(o=-0.5,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 4 -3.180 6.033 -2.369 1.00 1.45 N ATOM 37 CA VAL A 4 -3.755 7.103 -3.175 1.00 44.51 C ATOM 38 C VAL A 4 -4.475 8.124 -2.301 1.00 43.32 C ATOM 39 O VAL A 4 -5.461 7.805 -1.640 1.00 35.34 O ATOM 40 CB VAL A 4 -4.742 6.550 -4.219 1.00 55.55 C ATOM 41 CG1 VAL A 4 -5.346 7.683 -5.036 1.00 64.14 C ATOM 42 CG2 VAL A 4 -4.052 5.540 -5.123 1.00 22.35 C ATOM 0 HA VAL A 4 -2.928 7.590 -3.691 1.00 44.51 H new ATOM 0 HB VAL A 4 -5.550 6.041 -3.694 1.00 55.55 H new ATOM 0 HG11 VAL A 4 -6.041 7.273 -5.769 1.00 64.14 H new ATOM 0 HG12 VAL A 4 -5.878 8.366 -4.374 1.00 64.14 H new ATOM 0 HG13 VAL A 4 -4.552 8.223 -5.552 1.00 64.14 H new ATOM 0 HG21 VAL A 4 -4.765 5.160 -5.855 1.00 22.35 H new ATOM 0 HG22 VAL A 4 -3.223 6.022 -5.641 1.00 22.35 H new ATOM 0 HG23 VAL A 4 -3.673 4.713 -4.522 1.00 22.35 H new ATOM 52 N GLY A 5 -3.974 9.356 -2.304 1.00 23.00 N ATOM 53 CA GLY A 5 -4.582 10.406 -1.508 1.00 21.12 C ATOM 54 C GLY A 5 -5.938 10.826 -2.040 1.00 65.14 C ATOM 55 O GLY A 5 -6.818 9.991 -2.242 1.00 71.04 O ATOM 0 H GLY A 5 -3.158 9.645 -2.843 1.00 23.00 H new ATOM 0 HA2 GLY A 5 -4.690 10.062 -0.479 1.00 21.12 H new ATOM 0 HA3 GLY A 5 -3.920 11.271 -1.487 1.00 21.12 H new ATOM 59 N ASN A 6 -6.106 12.125 -2.267 1.00 31.32 N ATOM 60 CA ASN A 6 -7.366 12.654 -2.777 1.00 44.30 C ATOM 61 C ASN A 6 -7.290 12.881 -4.284 1.00 4.42 C ATOM 62 O ASN A 6 -8.210 12.532 -5.021 1.00 61.24 O ATOM 63 CB ASN A 6 -7.716 13.965 -2.069 1.00 64.05 C ATOM 64 CG ASN A 6 -7.812 13.802 -0.565 1.00 20.12 C ATOM 65 OD1 ASN A 6 -8.877 13.493 -0.030 1.00 1.33 O ATOM 66 ND2 ASN A 6 -6.696 14.009 0.125 1.00 15.32 N ATOM 0 H ASN A 6 -5.386 12.830 -2.106 1.00 31.32 H new ATOM 0 HA ASN A 6 -8.147 11.921 -2.577 1.00 44.30 H new ATOM 0 HB2 ASN A 6 -6.960 14.714 -2.303 1.00 64.05 H new ATOM 0 HB3 ASN A 6 -8.665 14.340 -2.452 1.00 64.05 H new ATOM 0 HD21 ASN A 6 -6.699 13.913 1.141 1.00 15.32 H new ATOM 0 HD22 ASN A 6 -5.836 14.264 -0.361 1.00 15.32 H new ATOM 73 N ASN A 7 -6.185 13.469 -4.733 1.00 74.02 N ATOM 74 CA ASN A 7 -5.989 13.743 -6.152 1.00 63.11 C ATOM 75 C ASN A 7 -6.224 12.487 -6.986 1.00 43.22 C ATOM 76 O ASN A 7 -5.506 11.496 -6.852 1.00 72.31 O ATOM 77 CB ASN A 7 -4.576 14.276 -6.399 1.00 21.31 C ATOM 78 CG ASN A 7 -4.395 15.693 -5.889 1.00 70.54 C ATOM 79 OD1 ASN A 7 -3.878 15.909 -4.793 1.00 73.41 O ATOM 80 ND2 ASN A 7 -4.821 16.666 -6.685 1.00 54.24 N ATOM 0 H ASN A 7 -5.413 13.764 -4.135 1.00 74.02 H new ATOM 0 HA ASN A 7 -6.714 14.499 -6.454 1.00 63.11 H new ATOM 0 HB2 ASN A 7 -3.853 13.622 -5.911 1.00 21.31 H new ATOM 0 HB3 ASN A 7 -4.361 14.247 -7.467 1.00 21.31 H new ATOM 0 HD21 ASN A 7 -4.726 17.640 -6.396 1.00 54.24 H new ATOM 0 HD22 ASN A 7 -5.244 16.440 -7.585 1.00 54.24 H new ATOM 87 N LYS A 8 -7.233 12.537 -7.849 1.00 33.24 N ATOM 88 CA LYS A 8 -7.563 11.405 -8.707 1.00 13.31 C ATOM 89 C LYS A 8 -6.553 11.270 -9.842 1.00 1.34 C ATOM 90 O LYS A 8 -6.318 10.174 -10.350 1.00 70.32 O ATOM 91 CB LYS A 8 -8.972 11.568 -9.281 1.00 54.43 C ATOM 92 CG LYS A 8 -10.061 11.602 -8.222 1.00 42.24 C ATOM 93 CD LYS A 8 -11.366 11.028 -8.746 1.00 73.41 C ATOM 94 CE LYS A 8 -12.401 12.118 -8.979 1.00 71.44 C ATOM 95 NZ LYS A 8 -13.783 11.640 -8.698 1.00 72.32 N ATOM 0 H LYS A 8 -7.837 13.350 -7.973 1.00 33.24 H new ATOM 0 HA LYS A 8 -7.526 10.499 -8.102 1.00 13.31 H new ATOM 0 HB2 LYS A 8 -9.014 12.489 -9.863 1.00 54.43 H new ATOM 0 HB3 LYS A 8 -9.172 10.747 -9.969 1.00 54.43 H new ATOM 0 HG2 LYS A 8 -9.738 11.036 -7.348 1.00 42.24 H new ATOM 0 HG3 LYS A 8 -10.220 12.630 -7.895 1.00 42.24 H new ATOM 0 HD2 LYS A 8 -11.182 10.495 -9.679 1.00 73.41 H new ATOM 0 HD3 LYS A 8 -11.756 10.300 -8.034 1.00 73.41 H new ATOM 0 HE2 LYS A 8 -12.176 12.974 -8.343 1.00 71.44 H new ATOM 0 HE3 LYS A 8 -12.339 12.463 -10.011 1.00 71.44 H new ATOM 0 HZ1 LYS A 8 -14.459 12.412 -8.869 1.00 72.32 H new ATOM 0 HZ2 LYS A 8 -14.007 10.839 -9.323 1.00 72.32 H new ATOM 0 HZ3 LYS A 8 -13.850 11.334 -7.706 1.00 72.32 H new ATOM 109 N CYS A 9 -5.956 12.391 -10.233 1.00 55.32 N ATOM 110 CA CYS A 9 -4.970 12.399 -11.307 1.00 33.52 C ATOM 111 C CYS A 9 -5.601 11.967 -12.628 1.00 1.13 C ATOM 112 O CYS A 9 -5.559 10.792 -12.993 1.00 10.24 O ATOM 113 CB CYS A 9 -3.802 11.473 -10.961 1.00 1.43 C ATOM 114 SG CYS A 9 -2.195 12.027 -11.617 1.00 13.32 S ATOM 0 H CYS A 9 -6.138 13.306 -9.822 1.00 55.32 H new ATOM 0 HA CYS A 9 -4.598 13.418 -11.418 1.00 33.52 H new ATOM 0 HB2 CYS A 9 -3.730 11.387 -9.877 1.00 1.43 H new ATOM 0 HB3 CYS A 9 -4.016 10.476 -11.347 1.00 1.43 H new ATOM 119 N TRP A 10 -6.184 12.925 -13.339 1.00 1.11 N ATOM 120 CA TRP A 10 -6.823 12.645 -14.620 1.00 32.45 C ATOM 121 C TRP A 10 -5.784 12.326 -15.689 1.00 1.33 C ATOM 122 O TRP A 10 -4.606 12.138 -15.386 1.00 11.23 O ATOM 123 CB TRP A 10 -7.676 13.836 -15.059 1.00 34.33 C ATOM 124 CG TRP A 10 -9.002 13.437 -15.632 1.00 55.14 C ATOM 125 CD1 TRP A 10 -9.492 13.760 -16.866 1.00 15.25 C ATOM 126 CD2 TRP A 10 -10.008 12.643 -14.994 1.00 73.34 C ATOM 127 NE1 TRP A 10 -10.742 13.215 -17.032 1.00 74.45 N ATOM 128 CE2 TRP A 10 -11.081 12.524 -15.899 1.00 72.43 C ATOM 129 CE3 TRP A 10 -10.106 12.019 -13.748 1.00 33.22 C ATOM 130 CZ2 TRP A 10 -12.236 11.807 -15.595 1.00 4.34 C ATOM 131 CZ3 TRP A 10 -11.253 11.309 -13.447 1.00 22.52 C ATOM 132 CH2 TRP A 10 -12.305 11.207 -14.367 1.00 23.31 C ATOM 0 H TRP A 10 -6.228 13.902 -13.051 1.00 1.11 H new ATOM 0 HA TRP A 10 -7.466 11.774 -14.494 1.00 32.45 H new ATOM 0 HB2 TRP A 10 -7.840 14.491 -14.204 1.00 34.33 H new ATOM 0 HB3 TRP A 10 -7.126 14.414 -15.802 1.00 34.33 H new ATOM 0 HD1 TRP A 10 -8.973 14.356 -17.602 1.00 15.25 H new ATOM 0 HE1 TRP A 10 -11.324 13.310 -17.864 1.00 74.45 H new ATOM 0 HE3 TRP A 10 -9.300 12.090 -13.033 1.00 33.22 H new ATOM 0 HZ2 TRP A 10 -13.048 11.728 -16.303 1.00 4.34 H new ATOM 0 HZ3 TRP A 10 -11.340 10.824 -12.486 1.00 22.52 H new ATOM 0 HH2 TRP A 10 -13.188 10.644 -14.102 1.00 23.31 H new ATOM 143 N ALA A 11 -6.227 12.268 -16.940 1.00 73.31 N ATOM 144 CA ALA A 11 -5.334 11.974 -18.054 1.00 52.41 C ATOM 145 C ALA A 11 -4.541 13.211 -18.462 1.00 2.10 C ATOM 146 O ALA A 11 -5.111 14.278 -18.690 1.00 10.42 O ATOM 147 CB ALA A 11 -6.125 11.438 -19.238 1.00 15.40 C ATOM 0 H ALA A 11 -7.199 12.421 -17.208 1.00 73.31 H new ATOM 0 HA ALA A 11 -4.627 11.211 -17.729 1.00 52.41 H new ATOM 0 HB1 ALA A 11 -5.445 11.223 -20.062 1.00 15.40 H new ATOM 0 HB2 ALA A 11 -6.642 10.524 -18.946 1.00 15.40 H new ATOM 0 HB3 ALA A 11 -6.855 12.183 -19.555 1.00 15.40 H new ATOM 153 N ILE A 12 -3.224 13.060 -18.551 1.00 43.44 N ATOM 154 CA ILE A 12 -2.353 14.166 -18.932 1.00 61.52 C ATOM 155 C ILE A 12 -2.707 14.691 -20.319 1.00 45.23 C ATOM 156 O ILE A 12 -2.723 13.940 -21.294 1.00 12.24 O ATOM 157 CB ILE A 12 -0.871 13.746 -18.917 1.00 32.11 C ATOM 158 CG1 ILE A 12 -0.502 13.149 -17.558 1.00 23.25 C ATOM 159 CG2 ILE A 12 0.020 14.936 -19.238 1.00 52.45 C ATOM 160 CD1 ILE A 12 -0.590 14.140 -16.418 1.00 62.12 C ATOM 0 H ILE A 12 -2.737 12.184 -18.365 1.00 43.44 H new ATOM 0 HA ILE A 12 -2.506 14.956 -18.197 1.00 61.52 H new ATOM 0 HB ILE A 12 -0.716 12.985 -19.682 1.00 32.11 H new ATOM 0 HG12 ILE A 12 -1.162 12.307 -17.349 1.00 23.25 H new ATOM 0 HG13 ILE A 12 0.513 12.754 -17.607 1.00 23.25 H new ATOM 0 HG21 ILE A 12 1.064 14.623 -19.224 1.00 52.45 H new ATOM 0 HG22 ILE A 12 -0.230 15.321 -20.227 1.00 52.45 H new ATOM 0 HG23 ILE A 12 -0.135 15.718 -18.494 1.00 52.45 H new ATOM 0 HD11 ILE A 12 -0.315 13.647 -15.486 1.00 62.12 H new ATOM 0 HD12 ILE A 12 0.091 14.970 -16.604 1.00 62.12 H new ATOM 0 HD13 ILE A 12 -1.610 14.517 -16.342 1.00 62.12 H new ATOM 172 N GLY A 13 -2.987 15.988 -20.401 1.00 54.31 N ATOM 173 CA GLY A 13 -3.335 16.593 -21.673 1.00 51.35 C ATOM 174 C GLY A 13 -4.828 16.808 -21.825 1.00 30.23 C ATOM 175 O GLY A 13 -5.272 17.536 -22.713 1.00 51.10 O ATOM 0 H GLY A 13 -2.979 16.631 -19.609 1.00 54.31 H new ATOM 0 HA2 GLY A 13 -2.822 17.550 -21.769 1.00 51.35 H new ATOM 0 HA3 GLY A 13 -2.978 15.957 -22.484 1.00 51.35 H new ATOM 179 N THR A 14 -5.607 16.171 -20.956 1.00 30.21 N ATOM 180 CA THR A 14 -7.059 16.293 -20.998 1.00 63.13 C ATOM 181 C THR A 14 -7.537 17.462 -20.146 1.00 12.35 C ATOM 182 O THR A 14 -6.744 18.116 -19.468 1.00 3.42 O ATOM 183 CB THR A 14 -7.745 15.003 -20.512 1.00 34.20 C ATOM 184 OG1 THR A 14 -6.831 13.903 -20.587 1.00 55.01 O ATOM 185 CG2 THR A 14 -8.981 14.700 -21.346 1.00 61.12 C ATOM 0 H THR A 14 -5.256 15.565 -20.214 1.00 30.21 H new ATOM 0 HA THR A 14 -7.332 16.470 -22.038 1.00 63.13 H new ATOM 0 HB THR A 14 -8.052 15.149 -19.476 1.00 34.20 H new ATOM 0 HG1 THR A 14 -6.098 14.043 -19.952 1.00 55.01 H new ATOM 0 HG21 THR A 14 -9.449 13.784 -20.984 1.00 61.12 H new ATOM 0 HG22 THR A 14 -9.688 15.526 -21.263 1.00 61.12 H new ATOM 0 HG23 THR A 14 -8.693 14.572 -22.390 1.00 61.12 H new ATOM 193 N THR A 15 -8.841 17.721 -20.182 1.00 43.43 N ATOM 194 CA THR A 15 -9.425 18.813 -19.413 1.00 71.40 C ATOM 195 C THR A 15 -9.641 18.407 -17.960 1.00 33.43 C ATOM 196 O THR A 15 -9.965 17.255 -17.668 1.00 22.14 O ATOM 197 CB THR A 15 -10.769 19.266 -20.013 1.00 75.20 C ATOM 198 OG1 THR A 15 -10.847 18.879 -21.390 1.00 4.53 O ATOM 199 CG2 THR A 15 -10.934 20.773 -19.894 1.00 52.41 C ATOM 0 H THR A 15 -9.512 17.189 -20.736 1.00 43.43 H new ATOM 0 HA THR A 15 -8.719 19.643 -19.455 1.00 71.40 H new ATOM 0 HB THR A 15 -11.572 18.784 -19.455 1.00 75.20 H new ATOM 0 HG1 THR A 15 -11.705 19.169 -21.763 1.00 4.53 H new ATOM 0 HG21 THR A 15 -11.891 21.069 -20.324 1.00 52.41 H new ATOM 0 HG22 THR A 15 -10.904 21.060 -18.843 1.00 52.41 H new ATOM 0 HG23 THR A 15 -10.125 21.271 -20.429 1.00 52.41 H new ATOM 207 N CYS A 16 -9.461 19.359 -17.051 1.00 54.41 N ATOM 208 CA CYS A 16 -9.637 19.102 -15.627 1.00 30.40 C ATOM 209 C CYS A 16 -11.077 19.369 -15.199 1.00 52.33 C ATOM 210 O CYS A 16 -11.792 20.141 -15.838 1.00 73.25 O ATOM 211 CB CYS A 16 -8.680 19.971 -14.808 1.00 74.23 C ATOM 212 SG CYS A 16 -8.892 21.761 -15.072 1.00 21.20 S ATOM 0 H CYS A 16 -9.193 20.317 -17.276 1.00 54.41 H new ATOM 0 HA CYS A 16 -9.411 18.052 -15.443 1.00 30.40 H new ATOM 0 HB2 CYS A 16 -8.822 19.751 -13.750 1.00 74.23 H new ATOM 0 HB3 CYS A 16 -7.655 19.697 -15.056 1.00 74.23 H new ATOM 217 N SER A 17 -11.495 18.726 -14.114 1.00 14.44 N ATOM 218 CA SER A 17 -12.851 18.892 -13.602 1.00 22.11 C ATOM 219 C SER A 17 -12.832 19.252 -12.120 1.00 4.15 C ATOM 220 O SER A 17 -13.776 18.959 -11.386 1.00 10.40 O ATOM 221 CB SER A 17 -13.660 17.611 -13.817 1.00 5.13 C ATOM 222 OG SER A 17 -13.350 17.015 -15.065 1.00 4.53 O ATOM 0 H SER A 17 -10.915 18.085 -13.572 1.00 14.44 H new ATOM 0 HA SER A 17 -13.323 19.708 -14.150 1.00 22.11 H new ATOM 0 HB2 SER A 17 -13.451 16.906 -13.012 1.00 5.13 H new ATOM 0 HB3 SER A 17 -14.725 17.838 -13.774 1.00 5.13 H new ATOM 0 HG SER A 17 -13.879 16.198 -15.177 1.00 4.53 H new ATOM 228 N ASP A 18 -11.749 19.889 -11.686 1.00 54.01 N ATOM 229 CA ASP A 18 -11.606 20.291 -10.292 1.00 0.13 C ATOM 230 C ASP A 18 -11.853 19.110 -9.358 1.00 5.44 C ATOM 231 O ASP A 18 -11.864 17.957 -9.788 1.00 45.14 O ATOM 232 CB ASP A 18 -12.576 21.428 -9.964 1.00 65.30 C ATOM 233 CG ASP A 18 -12.733 22.404 -11.113 1.00 71.44 C ATOM 234 OD1 ASP A 18 -11.859 23.281 -11.270 1.00 40.30 O ATOM 235 OD2 ASP A 18 -13.731 22.290 -11.856 1.00 11.31 O ATOM 0 H ASP A 18 -10.958 20.138 -12.280 1.00 54.01 H new ATOM 0 HA ASP A 18 -10.585 20.641 -10.144 1.00 0.13 H new ATOM 0 HB2 ASP A 18 -13.550 21.009 -9.711 1.00 65.30 H new ATOM 0 HB3 ASP A 18 -12.220 21.962 -9.083 1.00 65.30 H new ATOM 240 N ASP A 19 -12.049 19.406 -8.078 1.00 3.44 N ATOM 241 CA ASP A 19 -12.295 18.370 -7.082 1.00 60.41 C ATOM 242 C ASP A 19 -11.137 17.378 -7.033 1.00 31.43 C ATOM 243 O ASP A 19 -11.346 16.166 -6.971 1.00 30.34 O ATOM 244 CB ASP A 19 -13.600 17.634 -7.392 1.00 42.44 C ATOM 245 CG ASP A 19 -14.821 18.401 -6.925 1.00 34.35 C ATOM 246 OD1 ASP A 19 -14.918 18.679 -5.711 1.00 60.21 O ATOM 247 OD2 ASP A 19 -15.681 18.721 -7.772 1.00 14.53 O ATOM 0 H ASP A 19 -12.042 20.356 -7.706 1.00 3.44 H new ATOM 0 HA ASP A 19 -12.380 18.850 -6.107 1.00 60.41 H new ATOM 0 HB2 ASP A 19 -13.671 17.463 -8.466 1.00 42.44 H new ATOM 0 HB3 ASP A 19 -13.584 16.655 -6.913 1.00 42.44 H new ATOM 252 N CYS A 20 -9.916 17.900 -7.062 1.00 24.12 N ATOM 253 CA CYS A 20 -8.724 17.061 -7.022 1.00 43.40 C ATOM 254 C CYS A 20 -8.647 16.166 -8.255 1.00 51.14 C ATOM 255 O CYS A 20 -7.936 15.161 -8.262 1.00 40.14 O ATOM 256 CB CYS A 20 -8.720 16.204 -5.755 1.00 1.02 C ATOM 257 SG CYS A 20 -7.321 16.537 -4.636 1.00 53.01 S ATOM 0 H CYS A 20 -9.725 18.901 -7.113 1.00 24.12 H new ATOM 0 HA CYS A 20 -7.851 17.714 -7.014 1.00 43.40 H new ATOM 0 HB2 CYS A 20 -9.652 16.370 -5.214 1.00 1.02 H new ATOM 0 HB3 CYS A 20 -8.700 15.152 -6.041 1.00 1.02 H new ATOM 262 N ASP A 21 -9.384 16.538 -9.296 1.00 43.32 N ATOM 263 CA ASP A 21 -9.399 15.771 -10.536 1.00 23.50 C ATOM 264 C ASP A 21 -7.980 15.518 -11.036 1.00 22.10 C ATOM 265 O ASP A 21 -7.574 14.372 -11.233 1.00 13.01 O ATOM 266 CB ASP A 21 -10.207 16.506 -11.606 1.00 64.25 C ATOM 267 CG ASP A 21 -9.965 15.952 -12.997 1.00 22.32 C ATOM 268 OD1 ASP A 21 -9.014 16.412 -13.662 1.00 44.33 O ATOM 269 OD2 ASP A 21 -10.726 15.057 -13.419 1.00 33.21 O ATOM 0 H ASP A 21 -9.979 17.366 -9.306 1.00 43.32 H new ATOM 0 HA ASP A 21 -9.870 14.809 -10.333 1.00 23.50 H new ATOM 0 HB2 ASP A 21 -11.268 16.434 -11.369 1.00 64.25 H new ATOM 0 HB3 ASP A 21 -9.948 17.565 -11.590 1.00 64.25 H new ATOM 274 N CYS A 22 -7.229 16.595 -11.241 1.00 14.35 N ATOM 275 CA CYS A 22 -5.856 16.492 -11.719 1.00 73.21 C ATOM 276 C CYS A 22 -4.893 16.249 -10.560 1.00 73.25 C ATOM 277 O CYS A 22 -5.259 16.394 -9.394 1.00 1.53 O ATOM 278 CB CYS A 22 -5.458 17.765 -12.469 1.00 72.51 C ATOM 279 SG CYS A 22 -5.790 17.707 -14.259 1.00 63.04 S ATOM 0 H CYS A 22 -7.549 17.550 -11.083 1.00 14.35 H new ATOM 0 HA CYS A 22 -5.798 15.643 -12.401 1.00 73.21 H new ATOM 0 HB2 CYS A 22 -5.994 18.611 -12.038 1.00 72.51 H new ATOM 0 HB3 CYS A 22 -4.395 17.949 -12.313 1.00 72.51 H new ATOM 284 N CYS A 23 -3.661 15.878 -10.891 1.00 21.22 N ATOM 285 CA CYS A 23 -2.644 15.614 -9.880 1.00 33.03 C ATOM 286 C CYS A 23 -2.153 16.914 -9.250 1.00 43.44 C ATOM 287 O CYS A 23 -2.327 18.003 -9.798 1.00 41.14 O ATOM 288 CB CYS A 23 -1.467 14.856 -10.496 1.00 21.22 C ATOM 289 SG CYS A 23 -1.443 13.076 -10.107 1.00 53.21 S ATOM 0 H CYS A 23 -3.342 15.753 -11.852 1.00 21.22 H new ATOM 0 HA CYS A 23 -3.094 15.000 -9.100 1.00 33.03 H new ATOM 0 HB2 CYS A 23 -1.495 14.980 -11.579 1.00 21.22 H new ATOM 0 HB3 CYS A 23 -0.537 15.306 -10.148 1.00 21.22 H new ATOM 294 N PRO A 24 -1.523 16.800 -8.072 1.00 11.15 N ATOM 295 CA PRO A 24 -0.993 17.956 -7.342 1.00 64.22 C ATOM 296 C PRO A 24 0.214 18.576 -8.038 1.00 24.03 C ATOM 297 O PRO A 24 0.279 19.791 -8.222 1.00 31.13 O ATOM 298 CB PRO A 24 -0.585 17.365 -5.990 1.00 15.31 C ATOM 299 CG PRO A 24 -0.323 15.926 -6.269 1.00 21.43 C ATOM 300 CD PRO A 24 -1.280 15.534 -7.360 1.00 72.11 C ATOM 0 HA PRO A 24 -1.724 18.761 -7.267 1.00 64.22 H new ATOM 0 HB2 PRO A 24 0.302 17.859 -5.593 1.00 15.31 H new ATOM 0 HB3 PRO A 24 -1.376 17.487 -5.250 1.00 15.31 H new ATOM 0 HG2 PRO A 24 0.710 15.771 -6.582 1.00 21.43 H new ATOM 0 HG3 PRO A 24 -0.480 15.321 -5.376 1.00 21.43 H new ATOM 0 HD2 PRO A 24 -0.851 14.779 -8.018 1.00 72.11 H new ATOM 0 HD3 PRO A 24 -2.202 15.117 -6.955 1.00 72.11 H new ATOM 308 N GLU A 25 1.168 17.733 -8.422 1.00 51.22 N ATOM 309 CA GLU A 25 2.373 18.201 -9.097 1.00 72.44 C ATOM 310 C GLU A 25 2.032 18.828 -10.446 1.00 41.10 C ATOM 311 O GLU A 25 2.811 19.608 -10.995 1.00 62.22 O ATOM 312 CB GLU A 25 3.355 17.044 -9.294 1.00 42.12 C ATOM 313 CG GLU A 25 4.466 17.006 -8.258 1.00 42.24 C ATOM 314 CD GLU A 25 5.845 17.129 -8.877 1.00 61.12 C ATOM 315 OE1 GLU A 25 6.293 16.158 -9.523 1.00 42.52 O ATOM 316 OE2 GLU A 25 6.476 18.194 -8.716 1.00 11.34 O ATOM 0 H GLU A 25 1.130 16.724 -8.277 1.00 51.22 H new ATOM 0 HA GLU A 25 2.839 18.961 -8.470 1.00 72.44 H new ATOM 0 HB2 GLU A 25 2.806 16.103 -9.261 1.00 42.12 H new ATOM 0 HB3 GLU A 25 3.798 17.120 -10.287 1.00 42.12 H new ATOM 0 HG2 GLU A 25 4.319 17.816 -7.543 1.00 42.24 H new ATOM 0 HG3 GLU A 25 4.405 16.072 -7.699 1.00 42.24 H new ATOM 323 N HIS A 26 0.863 18.482 -10.975 1.00 32.42 N ATOM 324 CA HIS A 26 0.418 19.010 -12.259 1.00 51.43 C ATOM 325 C HIS A 26 -0.613 20.118 -12.063 1.00 42.12 C ATOM 326 O HIS A 26 -1.068 20.366 -10.946 1.00 42.31 O ATOM 327 CB HIS A 26 -0.175 17.892 -13.117 1.00 41.33 C ATOM 328 CG HIS A 26 0.763 16.746 -13.339 1.00 44.22 C ATOM 329 ND1 HIS A 26 1.246 16.399 -14.583 1.00 62.12 N ATOM 330 CD2 HIS A 26 1.309 15.867 -12.467 1.00 3.24 C ATOM 331 CE1 HIS A 26 2.047 15.355 -14.466 1.00 61.25 C ATOM 332 NE2 HIS A 26 2.103 15.013 -13.192 1.00 32.21 N ATOM 0 H HIS A 26 0.207 17.838 -10.534 1.00 32.42 H new ATOM 0 HA HIS A 26 1.284 19.430 -12.771 1.00 51.43 H new ATOM 0 HB2 HIS A 26 -1.082 17.521 -12.640 1.00 41.33 H new ATOM 0 HB3 HIS A 26 -0.468 18.303 -14.083 1.00 41.33 H new ATOM 0 HD2 HIS A 26 1.150 15.842 -11.399 1.00 3.24 H new ATOM 0 HE1 HIS A 26 2.568 14.865 -15.275 1.00 61.25 H new ATOM 0 HE2 HIS A 26 2.647 14.240 -12.809 1.00 32.21 H new ATOM 340 N HIS A 27 -0.977 20.782 -13.156 1.00 65.31 N ATOM 341 CA HIS A 27 -1.954 21.863 -13.104 1.00 4.50 C ATOM 342 C HIS A 27 -2.831 21.864 -14.352 1.00 44.04 C ATOM 343 O HIS A 27 -2.707 20.990 -15.211 1.00 34.21 O ATOM 344 CB HIS A 27 -1.246 23.212 -12.963 1.00 33.42 C ATOM 345 CG HIS A 27 -1.968 24.177 -12.073 1.00 71.54 C ATOM 346 ND1 HIS A 27 -2.573 23.803 -10.892 1.00 75.01 N ATOM 347 CD2 HIS A 27 -2.178 25.508 -12.198 1.00 33.14 C ATOM 348 CE1 HIS A 27 -3.126 24.862 -10.329 1.00 53.50 C ATOM 349 NE2 HIS A 27 -2.900 25.910 -11.101 1.00 54.20 N ATOM 0 H HIS A 27 -0.610 20.590 -14.088 1.00 65.31 H new ATOM 0 HA HIS A 27 -2.591 21.702 -12.234 1.00 4.50 H new ATOM 0 HB2 HIS A 27 -0.243 23.047 -12.569 1.00 33.42 H new ATOM 0 HB3 HIS A 27 -1.131 23.658 -13.951 1.00 33.42 H new ATOM 0 HD2 HIS A 27 -1.841 26.137 -13.009 1.00 33.14 H new ATOM 0 HE1 HIS A 27 -3.670 24.870 -9.396 1.00 53.50 H new ATOM 0 HE2 HIS A 27 -3.211 26.863 -10.913 1.00 54.20 H new ATOM 357 N CYS A 28 -3.717 22.850 -14.447 1.00 23.23 N ATOM 358 CA CYS A 28 -4.616 22.964 -15.589 1.00 5.12 C ATOM 359 C CYS A 28 -4.262 24.181 -16.439 1.00 74.13 C ATOM 360 O CYS A 28 -4.659 25.305 -16.129 1.00 63.13 O ATOM 361 CB CYS A 28 -6.067 23.064 -15.114 1.00 63.44 C ATOM 362 SG CYS A 28 -7.268 22.262 -16.224 1.00 73.31 S ATOM 0 H CYS A 28 -3.831 23.582 -13.746 1.00 23.23 H new ATOM 0 HA CYS A 28 -4.502 22.069 -16.201 1.00 5.12 H new ATOM 0 HB2 CYS A 28 -6.146 22.614 -14.124 1.00 63.44 H new ATOM 0 HB3 CYS A 28 -6.332 24.116 -15.008 1.00 63.44 H new ATOM 367 N HIS A 29 -3.515 23.948 -17.513 1.00 44.35 N ATOM 368 CA HIS A 29 -3.108 25.025 -18.410 1.00 34.11 C ATOM 369 C HIS A 29 -4.276 25.474 -19.284 1.00 2.05 C ATOM 370 O HIS A 29 -4.887 24.667 -19.984 1.00 33.41 O ATOM 371 CB HIS A 29 -1.943 24.572 -19.289 1.00 43.15 C ATOM 372 CG HIS A 29 -1.219 25.703 -19.954 1.00 20.24 C ATOM 373 ND1 HIS A 29 -0.412 25.534 -21.059 1.00 21.02 N ATOM 374 CD2 HIS A 29 -1.186 27.024 -19.664 1.00 4.55 C ATOM 375 CE1 HIS A 29 0.088 26.703 -21.419 1.00 21.43 C ATOM 376 NE2 HIS A 29 -0.366 27.624 -20.588 1.00 74.24 N ATOM 0 H HIS A 29 -3.179 23.024 -17.784 1.00 44.35 H new ATOM 0 HA HIS A 29 -2.786 25.870 -17.801 1.00 34.11 H new ATOM 0 HB2 HIS A 29 -1.237 24.008 -18.680 1.00 43.15 H new ATOM 0 HB3 HIS A 29 -2.319 23.892 -20.054 1.00 43.15 H new ATOM 0 HD2 HIS A 29 -1.708 27.515 -18.856 1.00 4.55 H new ATOM 0 HE1 HIS A 29 0.754 26.876 -22.251 1.00 21.43 H new ATOM 0 HE2 HIS A 29 -0.144 28.619 -20.626 1.00 74.24 H new ATOM 384 N CYS A 30 -4.581 26.767 -19.237 1.00 25.43 N ATOM 385 CA CYS A 30 -5.675 27.324 -20.022 1.00 60.33 C ATOM 386 C CYS A 30 -5.157 28.353 -21.023 1.00 74.21 C ATOM 387 O CYS A 30 -5.409 29.552 -20.905 1.00 13.14 O ATOM 388 CB CYS A 30 -6.714 27.968 -19.103 1.00 11.13 C ATOM 389 SG CYS A 30 -7.677 26.776 -18.118 1.00 21.30 S ATOM 0 H CYS A 30 -4.085 27.449 -18.663 1.00 25.43 H new ATOM 0 HA CYS A 30 -6.144 26.510 -20.574 1.00 60.33 H new ATOM 0 HB2 CYS A 30 -6.208 28.657 -18.427 1.00 11.13 H new ATOM 0 HB3 CYS A 30 -7.400 28.561 -19.708 1.00 11.13 H new ATOM 394 N PRO A 31 -4.416 27.875 -22.034 1.00 31.45 N ATOM 395 CA PRO A 31 -3.848 28.736 -23.075 1.00 72.42 C ATOM 396 C PRO A 31 -4.917 29.308 -24.000 1.00 45.13 C ATOM 397 O PRO A 31 -6.111 29.115 -23.779 1.00 34.54 O ATOM 398 CB PRO A 31 -2.921 27.794 -23.847 1.00 70.44 C ATOM 399 CG PRO A 31 -3.488 26.435 -23.621 1.00 22.40 C ATOM 400 CD PRO A 31 -4.076 26.456 -22.237 1.00 41.42 C ATOM 0 HA PRO A 31 -3.341 29.605 -22.655 1.00 72.42 H new ATOM 0 HB2 PRO A 31 -2.899 28.042 -24.908 1.00 70.44 H new ATOM 0 HB3 PRO A 31 -1.896 27.861 -23.483 1.00 70.44 H new ATOM 0 HG2 PRO A 31 -4.250 26.201 -24.365 1.00 22.40 H new ATOM 0 HG3 PRO A 31 -2.715 25.671 -23.705 1.00 22.40 H new ATOM 0 HD2 PRO A 31 -4.956 25.817 -22.164 1.00 41.42 H new ATOM 0 HD3 PRO A 31 -3.363 26.103 -21.492 1.00 41.42 H new ATOM 408 N ALA A 32 -4.478 30.013 -25.038 1.00 11.30 N ATOM 409 CA ALA A 32 -5.397 30.612 -25.998 1.00 72.41 C ATOM 410 C ALA A 32 -4.789 30.640 -27.396 1.00 42.31 C ATOM 411 O ALA A 32 -3.591 30.418 -27.567 1.00 60.21 O ATOM 412 CB ALA A 32 -5.779 32.017 -25.558 1.00 33.03 C ATOM 0 H ALA A 32 -3.492 30.183 -25.235 1.00 11.30 H new ATOM 0 HA ALA A 32 -6.297 29.998 -26.034 1.00 72.41 H new ATOM 0 HB1 ALA A 32 -6.466 32.452 -26.284 1.00 33.03 H new ATOM 0 HB2 ALA A 32 -6.263 31.974 -24.582 1.00 33.03 H new ATOM 0 HB3 ALA A 32 -4.883 32.634 -25.492 1.00 33.03 H new ATOM 418 N GLY A 33 -5.623 30.915 -28.394 1.00 51.23 N ATOM 419 CA GLY A 33 -5.149 30.967 -29.765 1.00 23.12 C ATOM 420 C GLY A 33 -5.250 32.357 -30.361 1.00 64.23 C ATOM 421 O GLY A 33 -6.206 33.086 -30.099 1.00 35.43 O ATOM 0 H GLY A 33 -6.619 31.103 -28.278 1.00 51.23 H new ATOM 0 HA2 GLY A 33 -4.112 30.634 -29.800 1.00 23.12 H new ATOM 0 HA3 GLY A 33 -5.728 30.271 -30.373 1.00 23.12 H new ATOM 425 N LYS A 34 -4.259 32.727 -31.166 1.00 20.03 N ATOM 426 CA LYS A 34 -4.239 34.039 -31.802 1.00 23.05 C ATOM 427 C LYS A 34 -5.152 34.066 -33.023 1.00 33.13 C ATOM 428 O LYS A 34 -5.925 33.135 -33.252 1.00 2.30 O ATOM 429 CB LYS A 34 -2.811 34.408 -32.211 1.00 71.01 C ATOM 430 CG LYS A 34 -2.391 35.798 -31.766 1.00 24.24 C ATOM 431 CD LYS A 34 -0.883 35.898 -31.601 1.00 14.34 C ATOM 432 CE LYS A 34 -0.488 37.159 -30.847 1.00 41.13 C ATOM 433 NZ LYS A 34 -0.627 38.377 -31.693 1.00 14.14 N ATOM 0 H LYS A 34 -3.459 32.136 -31.393 1.00 20.03 H new ATOM 0 HA LYS A 34 -4.605 34.770 -31.081 1.00 23.05 H new ATOM 0 HB2 LYS A 34 -2.121 33.677 -31.790 1.00 71.01 H new ATOM 0 HB3 LYS A 34 -2.724 34.341 -33.295 1.00 71.01 H new ATOM 0 HG2 LYS A 34 -2.728 36.533 -32.498 1.00 24.24 H new ATOM 0 HG3 LYS A 34 -2.878 36.042 -30.822 1.00 24.24 H new ATOM 0 HD2 LYS A 34 -0.515 35.022 -31.066 1.00 14.34 H new ATOM 0 HD3 LYS A 34 -0.407 35.895 -32.582 1.00 14.34 H new ATOM 0 HE2 LYS A 34 -1.111 37.261 -29.958 1.00 41.13 H new ATOM 0 HE3 LYS A 34 0.543 37.070 -30.505 1.00 41.13 H new ATOM 0 HZ1 LYS A 34 -0.349 39.215 -31.144 1.00 14.14 H new ATOM 0 HZ2 LYS A 34 -0.014 38.291 -32.528 1.00 14.14 H new ATOM 0 HZ3 LYS A 34 -1.616 38.476 -31.999 1.00 14.14 H new ATOM 447 N TRP A 35 -5.057 35.136 -33.803 1.00 15.41 N ATOM 448 CA TRP A 35 -5.875 35.283 -35.002 1.00 20.20 C ATOM 449 C TRP A 35 -7.350 35.063 -34.685 1.00 71.33 C ATOM 450 O TRP A 35 -7.855 33.943 -34.780 1.00 13.34 O ATOM 451 CB TRP A 35 -5.419 34.297 -36.079 1.00 31.45 C ATOM 452 CG TRP A 35 -6.359 34.212 -37.243 1.00 42.21 C ATOM 453 CD1 TRP A 35 -6.707 35.225 -38.091 1.00 3.14 C ATOM 454 CD2 TRP A 35 -7.072 33.053 -37.687 1.00 21.44 C ATOM 455 NE1 TRP A 35 -7.593 34.765 -39.034 1.00 72.12 N ATOM 456 CE2 TRP A 35 -7.833 33.435 -38.809 1.00 4.23 C ATOM 457 CE3 TRP A 35 -7.140 31.728 -37.246 1.00 53.05 C ATOM 458 CZ2 TRP A 35 -8.651 32.540 -39.493 1.00 43.42 C ATOM 459 CZ3 TRP A 35 -7.953 30.841 -37.927 1.00 1.33 C ATOM 460 CH2 TRP A 35 -8.699 31.250 -39.040 1.00 63.14 C ATOM 0 H TRP A 35 -4.422 35.915 -33.627 1.00 15.41 H new ATOM 0 HA TRP A 35 -5.751 36.300 -35.374 1.00 20.20 H new ATOM 0 HB2 TRP A 35 -4.433 34.593 -36.438 1.00 31.45 H new ATOM 0 HB3 TRP A 35 -5.313 33.308 -35.634 1.00 31.45 H new ATOM 0 HD1 TRP A 35 -6.339 36.239 -38.029 1.00 3.14 H new ATOM 0 HE1 TRP A 35 -8.006 35.323 -39.781 1.00 72.12 H new ATOM 0 HE3 TRP A 35 -6.568 31.403 -36.389 1.00 53.05 H new ATOM 0 HZ2 TRP A 35 -9.227 32.853 -40.351 1.00 43.42 H new ATOM 0 HZ3 TRP A 35 -8.014 29.815 -37.595 1.00 1.33 H new ATOM 0 HH2 TRP A 35 -9.324 30.533 -39.551 1.00 63.14 H new ATOM 471 N LEU A 36 -8.037 36.136 -34.310 1.00 4.23 N ATOM 472 CA LEU A 36 -9.455 36.060 -33.979 1.00 74.11 C ATOM 473 C LEU A 36 -9.690 35.122 -32.800 1.00 32.52 C ATOM 474 O LEU A 36 -8.862 34.268 -32.479 1.00 53.52 O ATOM 475 CB LEU A 36 -10.257 35.584 -35.192 1.00 21.41 C ATOM 476 CG LEU A 36 -10.640 36.660 -36.208 1.00 41.11 C ATOM 477 CD1 LEU A 36 -11.579 37.678 -35.579 1.00 45.12 C ATOM 478 CD2 LEU A 36 -9.396 37.345 -36.754 1.00 5.10 C ATOM 0 H LEU A 36 -7.635 37.070 -34.228 1.00 4.23 H new ATOM 0 HA LEU A 36 -9.791 37.058 -33.697 1.00 74.11 H new ATOM 0 HB2 LEU A 36 -9.679 34.817 -35.706 1.00 21.41 H new ATOM 0 HB3 LEU A 36 -11.170 35.109 -34.835 1.00 21.41 H new ATOM 0 HG LEU A 36 -11.160 36.181 -37.038 1.00 41.11 H new ATOM 0 HD11 LEU A 36 -11.841 38.436 -36.317 1.00 45.12 H new ATOM 0 HD12 LEU A 36 -12.484 37.176 -35.238 1.00 45.12 H new ATOM 0 HD13 LEU A 36 -11.086 38.153 -34.731 1.00 45.12 H new ATOM 0 HD21 LEU A 36 -9.688 38.108 -37.476 1.00 5.10 H new ATOM 0 HD22 LEU A 36 -8.848 37.811 -35.935 1.00 5.10 H new ATOM 0 HD23 LEU A 36 -8.760 36.608 -37.243 1.00 5.10 H new ATOM 490 N PRO A 37 -10.846 35.279 -32.139 1.00 15.54 N ATOM 491 CA PRO A 37 -11.219 34.453 -30.986 1.00 45.51 C ATOM 492 C PRO A 37 -11.528 33.013 -31.381 1.00 4.43 C ATOM 493 O PRO A 37 -12.102 32.759 -32.438 1.00 61.15 O ATOM 494 CB PRO A 37 -12.475 35.142 -30.447 1.00 72.24 C ATOM 495 CG PRO A 37 -13.051 35.853 -31.623 1.00 32.20 C ATOM 496 CD PRO A 37 -11.880 36.276 -32.466 1.00 1.24 C ATOM 0 HA PRO A 37 -10.411 34.381 -30.258 1.00 45.51 H new ATOM 0 HB2 PRO A 37 -13.179 34.418 -30.038 1.00 72.24 H new ATOM 0 HB3 PRO A 37 -12.231 35.838 -29.644 1.00 72.24 H new ATOM 0 HG2 PRO A 37 -13.720 35.201 -32.184 1.00 32.20 H new ATOM 0 HG3 PRO A 37 -13.637 36.716 -31.308 1.00 32.20 H new ATOM 0 HD2 PRO A 37 -12.125 36.267 -33.528 1.00 1.24 H new ATOM 0 HD3 PRO A 37 -11.554 37.287 -32.223 1.00 1.24 H new ATOM 504 N GLY A 38 -11.143 32.074 -30.522 1.00 61.43 N ATOM 505 CA GLY A 38 -11.388 30.670 -30.800 1.00 11.45 C ATOM 506 C GLY A 38 -10.439 29.757 -30.050 1.00 31.33 C ATOM 507 O GLY A 38 -9.984 28.746 -30.587 1.00 0.01 O ATOM 0 H GLY A 38 -10.666 32.260 -29.640 1.00 61.43 H new ATOM 0 HA2 GLY A 38 -12.415 30.423 -30.530 1.00 11.45 H new ATOM 0 HA3 GLY A 38 -11.289 30.492 -31.871 1.00 11.45 H new ATOM 511 N LEU A 39 -10.138 30.112 -28.806 1.00 3.13 N ATOM 512 CA LEU A 39 -9.235 29.317 -27.980 1.00 44.44 C ATOM 513 C LEU A 39 -9.899 28.016 -27.544 1.00 32.31 C ATOM 514 O LEU A 39 -11.089 27.990 -27.227 1.00 63.40 O ATOM 515 CB LEU A 39 -8.798 30.117 -26.752 1.00 2.31 C ATOM 516 CG LEU A 39 -9.922 30.710 -25.902 1.00 75.02 C ATOM 517 CD1 LEU A 39 -10.198 29.830 -24.693 1.00 0.33 C ATOM 518 CD2 LEU A 39 -9.572 32.125 -25.466 1.00 52.21 C ATOM 0 H LEU A 39 -10.506 30.945 -28.347 1.00 3.13 H new ATOM 0 HA LEU A 39 -8.357 29.072 -28.577 1.00 44.44 H new ATOM 0 HB2 LEU A 39 -8.193 29.469 -26.118 1.00 2.31 H new ATOM 0 HB3 LEU A 39 -8.153 30.930 -27.084 1.00 2.31 H new ATOM 0 HG LEU A 39 -10.827 30.752 -26.509 1.00 75.02 H new ATOM 0 HD11 LEU A 39 -11.001 30.268 -24.100 1.00 0.33 H new ATOM 0 HD12 LEU A 39 -10.494 28.836 -25.027 1.00 0.33 H new ATOM 0 HD13 LEU A 39 -9.297 29.755 -24.084 1.00 0.33 H new ATOM 0 HD21 LEU A 39 -10.384 32.531 -24.862 1.00 52.21 H new ATOM 0 HD22 LEU A 39 -8.655 32.108 -24.877 1.00 52.21 H new ATOM 0 HD23 LEU A 39 -9.426 32.751 -26.346 1.00 52.21 H new ATOM 530 N PHE A 40 -9.123 26.937 -27.528 1.00 2.32 N ATOM 531 CA PHE A 40 -9.636 25.632 -27.129 1.00 23.13 C ATOM 532 C PHE A 40 -9.710 25.518 -25.609 1.00 10.21 C ATOM 533 O PHE A 40 -9.328 26.440 -24.887 1.00 75.15 O ATOM 534 CB PHE A 40 -8.750 24.518 -27.692 1.00 52.50 C ATOM 535 CG PHE A 40 -8.801 24.412 -29.189 1.00 72.44 C ATOM 536 CD1 PHE A 40 -7.961 25.178 -29.981 1.00 23.22 C ATOM 537 CD2 PHE A 40 -9.689 23.545 -29.805 1.00 72.34 C ATOM 538 CE1 PHE A 40 -8.006 25.082 -31.359 1.00 33.12 C ATOM 539 CE2 PHE A 40 -9.739 23.444 -31.183 1.00 51.21 C ATOM 540 CZ PHE A 40 -8.896 24.213 -31.961 1.00 4.24 C ATOM 0 H PHE A 40 -8.136 26.941 -27.787 1.00 2.32 H new ATOM 0 HA PHE A 40 -10.643 25.526 -27.534 1.00 23.13 H new ATOM 0 HB2 PHE A 40 -7.719 24.693 -27.383 1.00 52.50 H new ATOM 0 HB3 PHE A 40 -9.056 23.566 -27.258 1.00 52.50 H new ATOM 0 HD1 PHE A 40 -7.263 25.858 -29.516 1.00 23.22 H new ATOM 0 HD2 PHE A 40 -10.350 22.941 -29.201 1.00 72.34 H new ATOM 0 HE1 PHE A 40 -7.346 25.686 -31.965 1.00 33.12 H new ATOM 0 HE2 PHE A 40 -10.436 22.765 -31.650 1.00 51.21 H new ATOM 0 HZ PHE A 40 -8.932 24.135 -33.038 1.00 4.24 H new ATOM 550 N ARG A 41 -10.205 24.381 -25.130 1.00 45.31 N ATOM 551 CA ARG A 41 -10.331 24.147 -23.697 1.00 31.13 C ATOM 552 C ARG A 41 -8.958 24.062 -23.037 1.00 30.45 C ATOM 553 O ARG A 41 -7.931 24.249 -23.689 1.00 3.30 O ATOM 554 CB ARG A 41 -11.115 22.859 -23.436 1.00 50.42 C ATOM 555 CG ARG A 41 -12.349 22.710 -24.311 1.00 62.13 C ATOM 556 CD ARG A 41 -12.132 21.679 -25.408 1.00 33.11 C ATOM 557 NE ARG A 41 -12.281 20.313 -24.912 1.00 50.23 N ATOM 558 CZ ARG A 41 -12.081 19.234 -25.660 1.00 65.03 C ATOM 559 NH1 ARG A 41 -11.724 19.361 -26.931 1.00 74.01 N ATOM 560 NH2 ARG A 41 -12.236 18.024 -25.137 1.00 43.42 N ATOM 0 H ARG A 41 -10.525 23.608 -25.714 1.00 45.31 H new ATOM 0 HA ARG A 41 -10.872 24.988 -23.263 1.00 31.13 H new ATOM 0 HB2 ARG A 41 -10.458 22.004 -23.600 1.00 50.42 H new ATOM 0 HB3 ARG A 41 -11.417 22.833 -22.389 1.00 50.42 H new ATOM 0 HG2 ARG A 41 -13.199 22.415 -23.696 1.00 62.13 H new ATOM 0 HG3 ARG A 41 -12.598 23.672 -24.758 1.00 62.13 H new ATOM 0 HD2 ARG A 41 -12.845 21.852 -26.214 1.00 33.11 H new ATOM 0 HD3 ARG A 41 -11.135 21.804 -25.831 1.00 33.11 H new ATOM 0 HE ARG A 41 -12.554 20.181 -23.938 1.00 50.23 H new ATOM 0 HH11 ARG A 41 -11.602 20.289 -27.336 1.00 74.01 H new ATOM 0 HH12 ARG A 41 -11.571 18.531 -27.503 1.00 74.01 H new ATOM 0 HH21 ARG A 41 -12.509 17.922 -24.160 1.00 43.42 H new ATOM 0 HH22 ARG A 41 -12.082 17.196 -25.713 1.00 43.42 H new ATOM 574 N CYS A 42 -8.948 23.778 -21.738 1.00 71.34 N ATOM 575 CA CYS A 42 -7.703 23.668 -20.989 1.00 3.24 C ATOM 576 C CYS A 42 -7.177 22.236 -21.013 1.00 60.22 C ATOM 577 O CYS A 42 -7.896 21.304 -21.377 1.00 2.31 O ATOM 578 CB CYS A 42 -7.912 24.121 -19.542 1.00 51.44 C ATOM 579 SG CYS A 42 -8.798 25.705 -19.380 1.00 43.13 S ATOM 0 H CYS A 42 -9.789 23.620 -21.183 1.00 71.34 H new ATOM 0 HA CYS A 42 -6.965 24.315 -21.463 1.00 3.24 H new ATOM 0 HB2 CYS A 42 -8.467 23.350 -19.008 1.00 51.44 H new ATOM 0 HB3 CYS A 42 -6.940 24.209 -19.056 1.00 51.44 H new ATOM 584 N THR A 43 -5.917 22.067 -20.623 1.00 72.34 N ATOM 585 CA THR A 43 -5.294 20.749 -20.601 1.00 53.43 C ATOM 586 C THR A 43 -4.421 20.575 -19.364 1.00 45.14 C ATOM 587 O THR A 43 -3.782 21.522 -18.904 1.00 41.12 O ATOM 588 CB THR A 43 -4.437 20.512 -21.859 1.00 11.10 C ATOM 589 OG1 THR A 43 -3.498 21.581 -22.020 1.00 62.24 O ATOM 590 CG2 THR A 43 -5.313 20.408 -23.099 1.00 25.13 C ATOM 0 H THR A 43 -5.308 22.826 -20.318 1.00 72.34 H new ATOM 0 HA THR A 43 -6.102 20.017 -20.578 1.00 53.43 H new ATOM 0 HB THR A 43 -3.899 19.572 -21.734 1.00 11.10 H new ATOM 0 HG1 THR A 43 -2.956 21.422 -22.821 1.00 62.24 H new ATOM 0 HG21 THR A 43 -4.686 20.241 -23.975 1.00 25.13 H new ATOM 0 HG22 THR A 43 -6.007 19.575 -22.985 1.00 25.13 H new ATOM 0 HG23 THR A 43 -5.875 21.333 -23.226 1.00 25.13 H new ATOM 598 N CYS A 44 -4.396 19.359 -18.830 1.00 23.21 N ATOM 599 CA CYS A 44 -3.600 19.059 -17.646 1.00 2.42 C ATOM 600 C CYS A 44 -2.135 18.842 -18.015 1.00 73.34 C ATOM 601 O CYS A 44 -1.820 18.046 -18.900 1.00 55.20 O ATOM 602 CB CYS A 44 -4.148 17.819 -16.937 1.00 51.22 C ATOM 603 SG CYS A 44 -4.015 17.881 -15.121 1.00 74.24 S ATOM 0 H CYS A 44 -4.918 18.564 -19.199 1.00 23.21 H new ATOM 0 HA CYS A 44 -3.664 19.913 -16.971 1.00 2.42 H new ATOM 0 HB2 CYS A 44 -5.196 17.691 -17.210 1.00 51.22 H new ATOM 0 HB3 CYS A 44 -3.614 16.941 -17.300 1.00 51.22 H new ATOM 608 N GLN A 45 -1.246 19.554 -17.331 1.00 41.03 N ATOM 609 CA GLN A 45 0.185 19.439 -17.588 1.00 72.22 C ATOM 610 C GLN A 45 0.984 19.591 -16.298 1.00 35.41 C ATOM 611 O GLN A 45 0.573 20.303 -15.382 1.00 2.23 O ATOM 612 CB GLN A 45 0.629 20.493 -18.604 1.00 14.23 C ATOM 613 CG GLN A 45 0.138 20.221 -20.017 1.00 1.43 C ATOM 614 CD GLN A 45 0.422 18.803 -20.470 1.00 72.11 C ATOM 615 OE1 GLN A 45 1.432 18.208 -20.092 1.00 15.11 O ATOM 616 NE2 GLN A 45 -0.470 18.252 -21.285 1.00 51.13 N ATOM 0 H GLN A 45 -1.491 20.216 -16.595 1.00 41.03 H new ATOM 0 HA GLN A 45 0.376 18.447 -17.997 1.00 72.22 H new ATOM 0 HB2 GLN A 45 0.266 21.470 -18.284 1.00 14.23 H new ATOM 0 HB3 GLN A 45 1.718 20.544 -18.610 1.00 14.23 H new ATOM 0 HG2 GLN A 45 -0.935 20.406 -20.067 1.00 1.43 H new ATOM 0 HG3 GLN A 45 0.614 20.920 -20.704 1.00 1.43 H new ATOM 0 HE21 GLN A 45 -1.293 18.781 -21.573 1.00 51.13 H new ATOM 0 HE22 GLN A 45 -0.332 17.299 -21.623 1.00 51.13 H new ATOM 625 N VAL A 46 2.127 18.915 -16.232 1.00 53.44 N ATOM 626 CA VAL A 46 2.984 18.976 -15.054 1.00 72.34 C ATOM 627 C VAL A 46 3.371 20.414 -14.730 1.00 3.02 C ATOM 628 O VAL A 46 3.511 21.249 -15.624 1.00 74.14 O ATOM 629 CB VAL A 46 4.264 18.142 -15.249 1.00 3.13 C ATOM 630 CG1 VAL A 46 4.919 18.471 -16.582 1.00 12.33 C ATOM 631 CG2 VAL A 46 5.232 18.376 -14.098 1.00 55.02 C ATOM 0 H VAL A 46 2.481 18.319 -16.980 1.00 53.44 H new ATOM 0 HA VAL A 46 2.412 18.562 -14.224 1.00 72.34 H new ATOM 0 HB VAL A 46 3.991 17.087 -15.257 1.00 3.13 H new ATOM 0 HG11 VAL A 46 5.822 17.872 -16.702 1.00 12.33 H new ATOM 0 HG12 VAL A 46 4.226 18.248 -17.393 1.00 12.33 H new ATOM 0 HG13 VAL A 46 5.180 19.529 -16.608 1.00 12.33 H new ATOM 0 HG21 VAL A 46 6.131 17.779 -14.252 1.00 55.02 H new ATOM 0 HG22 VAL A 46 5.500 19.432 -14.057 1.00 55.02 H new ATOM 0 HG23 VAL A 46 4.759 18.085 -13.160 1.00 55.02 H new ATOM 641 N THR A 47 3.545 20.698 -13.443 1.00 0.33 N ATOM 642 CA THR A 47 3.916 22.036 -12.999 1.00 20.13 C ATOM 643 C THR A 47 4.996 21.979 -11.925 1.00 22.14 C ATOM 644 O THR A 47 4.927 21.164 -11.005 1.00 71.03 O ATOM 645 CB THR A 47 2.699 22.802 -12.447 1.00 2.32 C ATOM 646 OG1 THR A 47 1.661 21.882 -12.091 1.00 3.45 O ATOM 647 CG2 THR A 47 2.174 23.795 -13.473 1.00 72.21 C ATOM 0 H THR A 47 3.435 20.019 -12.690 1.00 0.33 H new ATOM 0 HA THR A 47 4.303 22.563 -13.871 1.00 20.13 H new ATOM 0 HB THR A 47 3.015 23.352 -11.561 1.00 2.32 H new ATOM 0 HG1 THR A 47 2.043 21.141 -11.576 1.00 3.45 H new ATOM 0 HG21 THR A 47 1.315 24.324 -13.061 1.00 72.21 H new ATOM 0 HG22 THR A 47 2.957 24.512 -13.720 1.00 72.21 H new ATOM 0 HG23 THR A 47 1.873 23.262 -14.375 1.00 72.21 H new ATOM 655 N GLU A 48 5.993 22.850 -12.047 1.00 70.13 N ATOM 656 CA GLU A 48 7.088 22.897 -11.085 1.00 51.14 C ATOM 657 C GLU A 48 7.097 24.226 -10.336 1.00 52.51 C ATOM 658 O GLU A 48 7.629 24.325 -9.231 1.00 23.44 O ATOM 659 CB GLU A 48 8.428 22.690 -11.794 1.00 61.41 C ATOM 660 CG GLU A 48 9.631 22.851 -10.880 1.00 42.33 C ATOM 661 CD GLU A 48 10.892 22.243 -11.463 1.00 43.40 C ATOM 662 OE1 GLU A 48 11.058 22.290 -12.700 1.00 14.43 O ATOM 663 OE2 GLU A 48 11.714 21.721 -10.681 1.00 61.32 O ATOM 0 H GLU A 48 6.065 23.532 -12.802 1.00 70.13 H new ATOM 0 HA GLU A 48 6.939 22.094 -10.363 1.00 51.14 H new ATOM 0 HB2 GLU A 48 8.447 21.693 -12.233 1.00 61.41 H new ATOM 0 HB3 GLU A 48 8.509 23.402 -12.616 1.00 61.41 H new ATOM 0 HG2 GLU A 48 9.798 23.911 -10.689 1.00 42.33 H new ATOM 0 HG3 GLU A 48 9.417 22.383 -9.919 1.00 42.33 H new ATOM 670 N SER A 49 6.504 25.247 -10.947 1.00 12.31 N ATOM 671 CA SER A 49 6.447 26.572 -10.341 1.00 12.34 C ATOM 672 C SER A 49 5.783 26.514 -8.968 1.00 74.44 C ATOM 673 O SER A 49 5.358 25.450 -8.517 1.00 72.11 O ATOM 674 CB SER A 49 5.684 27.539 -11.248 1.00 51.21 C ATOM 675 OG SER A 49 6.472 28.675 -11.560 1.00 71.12 O ATOM 0 H SER A 49 6.056 25.182 -11.861 1.00 12.31 H new ATOM 0 HA SER A 49 7.469 26.931 -10.217 1.00 12.34 H new ATOM 0 HB2 SER A 49 5.395 27.029 -12.167 1.00 51.21 H new ATOM 0 HB3 SER A 49 4.764 27.855 -10.756 1.00 51.21 H new ATOM 0 HG SER A 49 5.963 29.277 -12.142 1.00 71.12 H new ATOM 681 N ASP A 50 5.697 27.664 -8.310 1.00 41.31 N ATOM 682 CA ASP A 50 5.084 27.746 -6.989 1.00 71.14 C ATOM 683 C ASP A 50 3.568 27.603 -7.084 1.00 61.32 C ATOM 684 O ASP A 50 2.905 27.244 -6.111 1.00 23.42 O ATOM 685 CB ASP A 50 5.442 29.073 -6.318 1.00 63.34 C ATOM 686 CG ASP A 50 6.320 28.885 -5.096 1.00 51.04 C ATOM 687 OD1 ASP A 50 5.792 28.467 -4.045 1.00 33.52 O ATOM 688 OD2 ASP A 50 7.535 29.156 -5.192 1.00 20.21 O ATOM 0 H ASP A 50 6.044 28.553 -8.669 1.00 41.31 H new ATOM 0 HA ASP A 50 5.472 26.926 -6.384 1.00 71.14 H new ATOM 0 HB2 ASP A 50 5.955 29.713 -7.036 1.00 63.34 H new ATOM 0 HB3 ASP A 50 4.527 29.589 -6.028 1.00 63.34 H new ATOM 693 N LYS A 51 3.025 27.887 -8.263 1.00 32.10 N ATOM 694 CA LYS A 51 1.587 27.790 -8.487 1.00 2.14 C ATOM 695 C LYS A 51 1.204 26.395 -8.969 1.00 64.42 C ATOM 696 O LYS A 51 1.404 26.053 -10.135 1.00 44.41 O ATOM 697 CB LYS A 51 1.138 28.836 -9.509 1.00 52.14 C ATOM 698 CG LYS A 51 1.719 30.217 -9.262 1.00 42.33 C ATOM 699 CD LYS A 51 0.993 31.281 -10.069 1.00 61.52 C ATOM 700 CE LYS A 51 1.428 32.681 -9.666 1.00 24.15 C ATOM 701 NZ LYS A 51 2.174 33.366 -10.757 1.00 43.12 N ATOM 0 H LYS A 51 3.559 28.186 -9.079 1.00 32.10 H new ATOM 0 HA LYS A 51 1.083 27.978 -7.539 1.00 2.14 H new ATOM 0 HB2 LYS A 51 1.425 28.503 -10.507 1.00 52.14 H new ATOM 0 HB3 LYS A 51 0.050 28.901 -9.496 1.00 52.14 H new ATOM 0 HG2 LYS A 51 1.653 30.456 -8.201 1.00 42.33 H new ATOM 0 HG3 LYS A 51 2.777 30.220 -9.524 1.00 42.33 H new ATOM 0 HD2 LYS A 51 1.188 31.130 -11.131 1.00 61.52 H new ATOM 0 HD3 LYS A 51 -0.082 31.178 -9.925 1.00 61.52 H new ATOM 0 HE2 LYS A 51 0.551 33.271 -9.400 1.00 24.15 H new ATOM 0 HE3 LYS A 51 2.056 32.624 -8.777 1.00 24.15 H new ATOM 0 HZ1 LYS A 51 2.453 34.317 -10.443 1.00 43.12 H new ATOM 0 HZ2 LYS A 51 3.025 32.817 -10.994 1.00 43.12 H new ATOM 0 HZ3 LYS A 51 1.566 33.443 -11.598 1.00 43.12 H new ATOM 715 N VAL A 52 0.652 25.592 -8.065 1.00 74.35 N ATOM 716 CA VAL A 52 0.238 24.234 -8.400 1.00 2.20 C ATOM 717 C VAL A 52 -1.225 24.001 -8.040 1.00 62.30 C ATOM 718 O VAL A 52 -1.910 24.906 -7.567 1.00 52.33 O ATOM 719 CB VAL A 52 1.107 23.188 -7.676 1.00 12.52 C ATOM 720 CG1 VAL A 52 2.502 23.141 -8.281 1.00 14.32 C ATOM 721 CG2 VAL A 52 1.173 23.491 -6.186 1.00 73.43 C ATOM 0 H VAL A 52 0.481 25.858 -7.095 1.00 74.35 H new ATOM 0 HA VAL A 52 0.367 24.120 -9.476 1.00 2.20 H new ATOM 0 HB VAL A 52 0.648 22.208 -7.805 1.00 12.52 H new ATOM 0 HG11 VAL A 52 3.101 22.397 -7.757 1.00 14.32 H new ATOM 0 HG12 VAL A 52 2.432 22.874 -9.335 1.00 14.32 H new ATOM 0 HG13 VAL A 52 2.973 24.119 -8.185 1.00 14.32 H new ATOM 0 HG21 VAL A 52 1.791 22.743 -5.690 1.00 73.43 H new ATOM 0 HG22 VAL A 52 1.608 24.479 -6.035 1.00 73.43 H new ATOM 0 HG23 VAL A 52 0.168 23.469 -5.765 1.00 73.43 H new ATOM 731 N ASN A 53 -1.697 22.779 -8.267 1.00 4.12 N ATOM 732 CA ASN A 53 -3.079 22.426 -7.966 1.00 73.23 C ATOM 733 C ASN A 53 -3.440 22.809 -6.534 1.00 63.12 C ATOM 734 O ASN A 53 -2.697 22.518 -5.596 1.00 75.30 O ATOM 735 CB ASN A 53 -3.302 20.927 -8.176 1.00 62.35 C ATOM 736 CG ASN A 53 -4.772 20.556 -8.182 1.00 71.43 C ATOM 737 OD1 ASN A 53 -5.625 21.345 -7.775 1.00 24.23 O ATOM 738 ND2 ASN A 53 -5.076 19.349 -8.646 1.00 22.22 N ATOM 0 H ASN A 53 -1.143 22.017 -8.658 1.00 4.12 H new ATOM 0 HA ASN A 53 -3.725 22.982 -8.646 1.00 73.23 H new ATOM 0 HB2 ASN A 53 -2.850 20.624 -9.120 1.00 62.35 H new ATOM 0 HB3 ASN A 53 -2.794 20.373 -7.387 1.00 62.35 H new ATOM 0 HD21 ASN A 53 -6.049 19.044 -8.675 1.00 22.22 H new ATOM 0 HD22 ASN A 53 -4.337 18.727 -8.973 1.00 22.22 H new ATOM 745 N LYS A 54 -4.585 23.463 -6.373 1.00 43.50 N ATOM 746 CA LYS A 54 -5.046 23.886 -5.056 1.00 74.40 C ATOM 747 C LYS A 54 -5.077 22.708 -4.087 1.00 2.21 C ATOM 748 O LYS A 54 -4.945 22.885 -2.875 1.00 71.53 O ATOM 749 CB LYS A 54 -6.439 24.512 -5.158 1.00 0.23 C ATOM 750 CG LYS A 54 -6.545 25.588 -6.224 1.00 52.52 C ATOM 751 CD LYS A 54 -7.711 25.330 -7.163 1.00 73.44 C ATOM 752 CE LYS A 54 -7.448 24.130 -8.061 1.00 54.20 C ATOM 753 NZ LYS A 54 -6.507 24.461 -9.167 1.00 32.53 N ATOM 0 H LYS A 54 -5.211 23.712 -7.139 1.00 43.50 H new ATOM 0 HA LYS A 54 -4.346 24.630 -4.675 1.00 74.40 H new ATOM 0 HB2 LYS A 54 -7.166 23.728 -5.371 1.00 0.23 H new ATOM 0 HB3 LYS A 54 -6.707 24.941 -4.193 1.00 0.23 H new ATOM 0 HG2 LYS A 54 -6.668 26.561 -5.749 1.00 52.52 H new ATOM 0 HG3 LYS A 54 -5.618 25.627 -6.796 1.00 52.52 H new ATOM 0 HD2 LYS A 54 -8.617 25.159 -6.582 1.00 73.44 H new ATOM 0 HD3 LYS A 54 -7.888 26.213 -7.777 1.00 73.44 H new ATOM 0 HE2 LYS A 54 -7.037 23.314 -7.466 1.00 54.20 H new ATOM 0 HE3 LYS A 54 -8.390 23.776 -8.479 1.00 54.20 H new ATOM 0 HZ1 LYS A 54 -6.965 24.270 -10.081 1.00 32.53 H new ATOM 0 HZ2 LYS A 54 -6.248 25.467 -9.113 1.00 32.53 H new ATOM 0 HZ3 LYS A 54 -5.650 23.878 -9.080 1.00 32.53 H new ATOM 767 N CYS A 55 -5.250 21.507 -4.628 1.00 22.22 N ATOM 768 CA CYS A 55 -5.296 20.300 -3.812 1.00 33.33 C ATOM 769 C CYS A 55 -3.923 19.987 -3.224 1.00 51.02 C ATOM 770 O CYS A 55 -2.888 20.398 -3.749 1.00 23.15 O ATOM 771 CB CYS A 55 -5.789 19.115 -4.645 1.00 23.54 C ATOM 772 SG CYS A 55 -7.484 18.579 -4.247 1.00 0.33 S ATOM 0 H CYS A 55 -5.361 21.344 -5.629 1.00 22.22 H new ATOM 0 HA CYS A 55 -5.992 20.473 -2.991 1.00 33.33 H new ATOM 0 HB2 CYS A 55 -5.743 19.383 -5.701 1.00 23.54 H new ATOM 0 HB3 CYS A 55 -5.110 18.275 -4.499 1.00 23.54 H new ATOM 777 N PRO A 56 -3.913 19.242 -2.109 1.00 24.20 N ATOM 778 CA PRO A 56 -2.674 18.857 -1.426 1.00 60.51 C ATOM 779 C PRO A 56 -1.861 17.845 -2.227 1.00 1.20 C ATOM 780 O PRO A 56 -2.337 17.262 -3.201 1.00 60.31 O ATOM 781 CB PRO A 56 -3.169 18.230 -0.120 1.00 11.40 C ATOM 782 CG PRO A 56 -4.544 17.747 -0.429 1.00 10.32 C ATOM 783 CD PRO A 56 -5.109 18.718 -1.429 1.00 61.51 C ATOM 0 HA PRO A 56 -2.007 19.707 -1.281 1.00 60.51 H new ATOM 0 HB2 PRO A 56 -2.523 17.411 0.195 1.00 11.40 H new ATOM 0 HB3 PRO A 56 -3.178 18.959 0.690 1.00 11.40 H new ATOM 0 HG2 PRO A 56 -4.520 16.736 -0.837 1.00 10.32 H new ATOM 0 HG3 PRO A 56 -5.157 17.713 0.471 1.00 10.32 H new ATOM 0 HD2 PRO A 56 -5.786 18.227 -2.128 1.00 61.51 H new ATOM 0 HD3 PRO A 56 -5.675 19.512 -0.942 1.00 61.51 H new ATOM 791 N PRO A 57 -0.605 17.631 -1.809 1.00 24.40 N ATOM 792 CA PRO A 57 0.301 16.688 -2.473 1.00 53.33 C ATOM 793 C PRO A 57 -0.120 15.237 -2.267 1.00 41.22 C ATOM 794 O PRO A 57 -1.187 14.962 -1.719 1.00 50.24 O ATOM 795 CB PRO A 57 1.648 16.955 -1.798 1.00 43.44 C ATOM 796 CG PRO A 57 1.299 17.510 -0.461 1.00 32.03 C ATOM 797 CD PRO A 57 0.029 18.291 -0.655 1.00 53.12 C ATOM 0 HA PRO A 57 0.315 16.829 -3.554 1.00 53.33 H new ATOM 0 HB2 PRO A 57 2.233 16.040 -1.706 1.00 43.44 H new ATOM 0 HB3 PRO A 57 2.247 17.660 -2.375 1.00 43.44 H new ATOM 0 HG2 PRO A 57 1.159 16.712 0.268 1.00 32.03 H new ATOM 0 HG3 PRO A 57 2.097 18.150 -0.084 1.00 32.03 H new ATOM 0 HD2 PRO A 57 -0.606 18.251 0.230 1.00 53.12 H new ATOM 0 HD3 PRO A 57 0.231 19.343 -0.855 1.00 53.12 H new ATOM 805 N ALA A 58 0.726 14.312 -2.709 1.00 51.33 N ATOM 806 CA ALA A 58 0.442 12.889 -2.571 1.00 5.23 C ATOM 807 C ALA A 58 1.687 12.052 -2.845 1.00 3.30 C ATOM 808 O ALA A 58 2.206 12.043 -3.961 1.00 31.02 O ATOM 809 CB ALA A 58 -0.686 12.482 -3.506 1.00 52.34 C ATOM 0 H ALA A 58 1.613 14.523 -3.166 1.00 51.33 H new ATOM 0 HA ALA A 58 0.131 12.704 -1.543 1.00 5.23 H new ATOM 0 HB1 ALA A 58 -0.887 11.417 -3.392 1.00 52.34 H new ATOM 0 HB2 ALA A 58 -1.584 13.049 -3.261 1.00 52.34 H new ATOM 0 HB3 ALA A 58 -0.397 12.688 -4.536 1.00 52.34 H new ATOM 815 N GLU A 59 2.162 11.352 -1.820 1.00 34.44 N ATOM 816 CA GLU A 59 3.347 10.513 -1.952 1.00 21.14 C ATOM 817 C GLU A 59 3.015 9.052 -1.661 1.00 3.15 C ATOM 818 O GLU A 59 2.112 8.754 -0.880 1.00 53.53 O ATOM 819 CB GLU A 59 4.448 10.996 -1.005 1.00 64.52 C ATOM 820 CG GLU A 59 3.966 11.242 0.414 1.00 0.14 C ATOM 821 CD GLU A 59 5.095 11.603 1.360 1.00 43.12 C ATOM 822 OE1 GLU A 59 5.872 10.697 1.729 1.00 51.14 O ATOM 823 OE2 GLU A 59 5.202 12.790 1.731 1.00 44.50 O ATOM 0 H GLU A 59 1.745 11.349 -0.889 1.00 34.44 H new ATOM 0 HA GLU A 59 3.702 10.589 -2.980 1.00 21.14 H new ATOM 0 HB2 GLU A 59 5.248 10.256 -0.985 1.00 64.52 H new ATOM 0 HB3 GLU A 59 4.876 11.918 -1.399 1.00 64.52 H new ATOM 0 HG2 GLU A 59 3.230 12.046 0.409 1.00 0.14 H new ATOM 0 HG3 GLU A 59 3.460 10.349 0.782 1.00 0.14 H new