USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 35 SER OG : rot 180:sc= 0.707 USER MOD Set 1.2: A 49 LYS NZ :NH3+ 159:sc= 2.13 (180deg=1.11) USER MOD Set 2.1: A 23 ASN : amide:sc= 0.867 X(o=2.2,f=2.6) USER MOD Set 2.2: A 33 SER OG : rot -119:sc= 1.29 USER MOD Single : A 1 VAL N :NH3+ -111:sc= 0.876 (180deg=0.0632) USER MOD Single : A 5 TYR OH : rot 158:sc= 1.19 USER MOD Single : A 8 GLN : amide:sc= 0.215 K(o=0.22,f=-0.75) USER MOD Single : A 9 ASN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 2.95 K(o=2.9,f=-7.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 132:sc= 1.06 USER MOD Single : A 27 THR OG1 : rot -22:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ -149:sc= 1.29 (180deg=0.602) USER MOD Single : A 29 ASN : amide:sc= -0.635 K(o=-0.64,f=-4.5!) USER MOD Single : A 32 LYS NZ :NH3+ 153:sc= 0.658 (180deg=-3.17!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0.87 USER MOD Single : A 42 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.091) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= 0.558 K(o=0.56,f=-3.7!) USER MOD Single : A 62 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD Single : A 64 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.576 1.274 5.600 1.00 0.00 N ATOM 2 CA VAL A 1 -12.584 0.409 4.981 1.00 0.00 C ATOM 3 C VAL A 1 -12.680 0.450 3.451 1.00 0.00 C ATOM 4 O VAL A 1 -13.774 0.442 2.888 1.00 0.00 O ATOM 5 CB VAL A 1 -12.694 -1.030 5.527 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.376 -1.086 7.026 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.069 -1.664 5.277 1.00 0.00 C ATOM 0 H1 VAL A 1 -13.100 2.084 6.047 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.237 1.618 4.875 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.101 0.740 6.322 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.596 0.786 5.245 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.954 -1.609 4.975 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.463 -2.114 7.378 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.360 -0.729 7.196 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.078 -0.455 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.083 -2.675 5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.839 -1.066 5.764 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.263 -1.702 4.205 1.00 0.00 H new ATOM 17 N ARG A 2 -11.535 0.483 2.760 1.00 0.00 N ATOM 18 CA ARG A 2 -11.480 0.403 1.311 1.00 0.00 C ATOM 19 C ARG A 2 -10.183 -0.279 0.898 1.00 0.00 C ATOM 20 O ARG A 2 -9.211 -0.232 1.648 1.00 0.00 O ATOM 21 CB ARG A 2 -11.557 1.810 0.710 1.00 0.00 C ATOM 22 CG ARG A 2 -10.433 2.749 1.179 1.00 0.00 C ATOM 23 CD ARG A 2 -10.750 3.519 2.467 1.00 0.00 C ATOM 24 NE ARG A 2 -9.793 4.617 2.659 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.663 4.571 3.384 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.218 3.424 3.896 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.004 5.699 3.655 1.00 0.00 N ATOM 0 H ARG A 2 -10.619 0.567 3.201 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.325 -0.178 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.523 1.733 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.519 2.253 0.968 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.527 2.163 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.218 3.465 0.385 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.764 3.917 2.420 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.712 2.842 3.321 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.008 5.501 2.197 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.738 2.560 3.740 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.358 3.410 4.444 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.359 6.592 3.312 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.146 5.669 4.205 1.00 0.00 H new ATOM 38 N ASP A 3 -10.130 -0.865 -0.297 1.00 0.00 N ATOM 39 CA ASP A 3 -8.869 -1.376 -0.814 1.00 0.00 C ATOM 40 C ASP A 3 -8.094 -0.189 -1.371 1.00 0.00 C ATOM 41 O ASP A 3 -8.698 0.747 -1.896 1.00 0.00 O ATOM 42 CB ASP A 3 -9.046 -2.483 -1.864 1.00 0.00 C ATOM 43 CG ASP A 3 -9.746 -3.739 -1.363 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.246 -3.722 -0.215 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.697 -4.731 -2.120 1.00 0.00 O ATOM 0 H ASP A 3 -10.932 -0.995 -0.914 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.318 -1.854 -0.004 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.613 -2.080 -2.703 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.064 -2.761 -2.247 1.00 0.00 H new ATOM 49 N ALA A 4 -6.772 -0.186 -1.207 1.00 0.00 N ATOM 50 CA ALA A 4 -5.970 0.987 -1.504 1.00 0.00 C ATOM 51 C ALA A 4 -4.490 0.639 -1.492 1.00 0.00 C ATOM 52 O ALA A 4 -4.068 -0.334 -0.868 1.00 0.00 O ATOM 53 CB ALA A 4 -6.244 2.080 -0.467 1.00 0.00 C ATOM 0 H ALA A 4 -6.238 -0.987 -0.869 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.240 1.348 -2.497 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.639 2.958 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.300 2.350 -0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.988 1.711 0.526 1.00 0.00 H new ATOM 59 N TYR A 5 -3.696 1.484 -2.148 1.00 0.00 N ATOM 60 CA TYR A 5 -2.256 1.465 -2.011 1.00 0.00 C ATOM 61 C TYR A 5 -1.949 2.240 -0.744 1.00 0.00 C ATOM 62 O TYR A 5 -2.209 3.439 -0.704 1.00 0.00 O ATOM 63 CB TYR A 5 -1.613 2.122 -3.234 1.00 0.00 C ATOM 64 CG TYR A 5 -1.691 1.266 -4.476 1.00 0.00 C ATOM 65 CD1 TYR A 5 -0.869 0.133 -4.578 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.667 1.515 -5.459 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.086 -0.798 -5.603 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.898 0.567 -6.469 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.165 -0.631 -6.486 1.00 0.00 C ATOM 70 OH TYR A 5 -2.605 -1.704 -7.201 1.00 0.00 O ATOM 0 H TYR A 5 -4.042 2.199 -2.788 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.860 0.451 -1.949 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.103 3.076 -3.426 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.568 2.339 -3.015 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.070 -0.021 -3.868 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.237 2.432 -5.437 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.423 -1.644 -5.714 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.638 0.759 -7.232 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.530 -1.550 -7.487 1.00 0.00 H new ATOM 79 N ILE A 6 -1.460 1.582 0.303 1.00 0.00 N ATOM 80 CA ILE A 6 -1.141 2.284 1.532 1.00 0.00 C ATOM 81 C ILE A 6 -0.048 3.331 1.291 1.00 0.00 C ATOM 82 O ILE A 6 0.893 3.088 0.534 1.00 0.00 O ATOM 83 CB ILE A 6 -0.755 1.277 2.622 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.465 2.047 3.916 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.432 0.389 2.213 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.455 1.102 5.108 1.00 0.00 C ATOM 0 H ILE A 6 -1.280 0.578 0.322 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.022 2.825 1.879 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.589 0.593 2.778 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.497 2.553 3.837 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.220 2.820 4.063 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.663 -0.305 3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.174 -0.173 1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.302 1.014 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.248 1.666 6.018 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.427 0.617 5.196 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.317 0.346 4.966 1.00 0.00 H new ATOM 97 N ALA A 7 -0.167 4.485 1.954 1.00 0.00 N ATOM 98 CA ALA A 7 0.853 5.521 1.965 1.00 0.00 C ATOM 99 C ALA A 7 1.452 5.653 3.366 1.00 0.00 C ATOM 100 O ALA A 7 0.735 5.528 4.357 1.00 0.00 O ATOM 101 CB ALA A 7 0.221 6.839 1.525 1.00 0.00 C ATOM 0 H ALA A 7 -0.991 4.723 2.505 1.00 0.00 H new ATOM 0 HA ALA A 7 1.656 5.258 1.277 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.977 7.624 1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.184 6.730 0.519 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.582 7.105 2.212 1.00 0.00 H new ATOM 107 N GLN A 8 2.759 5.920 3.442 1.00 0.00 N ATOM 108 CA GLN A 8 3.466 6.203 4.682 1.00 0.00 C ATOM 109 C GLN A 8 3.284 7.677 5.076 1.00 0.00 C ATOM 110 O GLN A 8 2.311 8.041 5.732 1.00 0.00 O ATOM 111 CB GLN A 8 4.952 5.847 4.507 1.00 0.00 C ATOM 112 CG GLN A 8 5.194 4.352 4.368 1.00 0.00 C ATOM 113 CD GLN A 8 6.690 4.072 4.367 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.284 3.858 5.418 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.332 4.096 3.204 1.00 0.00 N ATOM 0 H GLN A 8 3.364 5.945 2.621 1.00 0.00 H new ATOM 0 HA GLN A 8 3.054 5.597 5.489 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.340 6.356 3.624 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.513 6.222 5.363 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.715 3.819 5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.745 3.986 3.445 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.818 4.276 2.341 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.339 3.934 3.174 1.00 0.00 H new ATOM 122 N ASN A 9 4.243 8.527 4.701 1.00 0.00 N ATOM 123 CA ASN A 9 4.327 9.931 5.083 1.00 0.00 C ATOM 124 C ASN A 9 5.282 10.581 4.075 1.00 0.00 C ATOM 125 O ASN A 9 6.489 10.532 4.279 1.00 0.00 O ATOM 126 CB ASN A 9 4.816 10.066 6.541 1.00 0.00 C ATOM 127 CG ASN A 9 3.776 10.748 7.428 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.026 11.808 7.988 1.00 0.00 O ATOM 129 ND2 ASN A 9 2.591 10.157 7.554 1.00 0.00 N ATOM 0 H ASN A 9 5.013 8.239 4.097 1.00 0.00 H new ATOM 0 HA ASN A 9 3.357 10.428 5.056 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.043 9.078 6.941 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.743 10.639 6.562 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.865 10.587 8.128 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.408 9.274 7.077 1.00 0.00 H new ATOM 135 N TYR A 10 4.802 11.111 2.943 1.00 0.00 N ATOM 136 CA TYR A 10 3.408 11.195 2.521 1.00 0.00 C ATOM 137 C TYR A 10 3.267 10.713 1.091 1.00 0.00 C ATOM 138 O TYR A 10 4.038 11.110 0.228 1.00 0.00 O ATOM 139 CB TYR A 10 2.898 12.635 2.644 1.00 0.00 C ATOM 140 CG TYR A 10 1.567 12.703 3.363 1.00 0.00 C ATOM 141 CD1 TYR A 10 0.379 12.515 2.633 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.535 12.675 4.769 1.00 0.00 C ATOM 143 CE1 TYR A 10 -0.822 12.236 3.307 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.331 12.406 5.442 1.00 0.00 C ATOM 145 CZ TYR A 10 -0.845 12.169 4.709 1.00 0.00 C ATOM 146 OH TYR A 10 -2.004 11.848 5.349 1.00 0.00 O ATOM 0 H TYR A 10 5.429 11.521 2.251 1.00 0.00 H new ATOM 0 HA TYR A 10 2.809 10.557 3.170 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.632 13.235 3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.796 13.070 1.650 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.390 12.585 1.555 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.438 12.861 5.332 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.730 12.073 2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.309 12.381 6.521 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.852 11.843 6.317 1.00 0.00 H new ATOM 155 N ASN A 11 2.271 9.867 0.834 1.00 0.00 N ATOM 156 CA ASN A 11 1.988 9.341 -0.495 1.00 0.00 C ATOM 157 C ASN A 11 3.134 8.471 -1.026 1.00 0.00 C ATOM 158 O ASN A 11 3.215 8.213 -2.227 1.00 0.00 O ATOM 159 CB ASN A 11 1.669 10.496 -1.463 1.00 0.00 C ATOM 160 CG ASN A 11 0.490 10.171 -2.365 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.560 9.762 -1.892 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.638 10.343 -3.671 1.00 0.00 N ATOM 0 H ASN A 11 1.632 9.525 1.552 1.00 0.00 H new ATOM 0 HA ASN A 11 1.114 8.694 -0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.451 11.398 -0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.546 10.710 -2.074 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.134 10.133 -4.304 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.524 10.686 -4.043 1.00 0.00 H new ATOM 168 N CYS A 12 4.030 8.018 -0.146 1.00 0.00 N ATOM 169 CA CYS A 12 5.198 7.227 -0.494 1.00 0.00 C ATOM 170 C CYS A 12 4.891 5.803 -0.046 1.00 0.00 C ATOM 171 O CYS A 12 4.455 5.602 1.087 1.00 0.00 O ATOM 172 CB CYS A 12 6.440 7.762 0.229 1.00 0.00 C ATOM 173 SG CYS A 12 6.775 9.549 0.158 1.00 0.00 S ATOM 0 H CYS A 12 3.955 8.200 0.855 1.00 0.00 H new ATOM 0 HA CYS A 12 5.406 7.271 -1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.361 7.480 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.310 7.244 -0.176 1.00 0.00 H new ATOM 177 N VAL A 13 5.072 4.829 -0.933 1.00 0.00 N ATOM 178 CA VAL A 13 4.785 3.428 -0.643 1.00 0.00 C ATOM 179 C VAL A 13 5.892 2.841 0.241 1.00 0.00 C ATOM 180 O VAL A 13 6.856 3.535 0.566 1.00 0.00 O ATOM 181 CB VAL A 13 4.590 2.644 -1.955 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.433 3.251 -2.759 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.855 2.600 -2.823 1.00 0.00 C ATOM 0 H VAL A 13 5.423 4.990 -1.877 1.00 0.00 H new ATOM 0 HA VAL A 13 3.852 3.347 -0.085 1.00 0.00 H new ATOM 0 HB VAL A 13 4.359 1.616 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.301 2.692 -3.685 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.516 3.202 -2.171 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.659 4.292 -2.992 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.653 2.034 -3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.151 3.615 -3.086 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.661 2.119 -2.268 1.00 0.00 H new ATOM 193 N TYR A 14 5.759 1.571 0.632 1.00 0.00 N ATOM 194 CA TYR A 14 6.804 0.841 1.339 1.00 0.00 C ATOM 195 C TYR A 14 7.715 0.131 0.343 1.00 0.00 C ATOM 196 O TYR A 14 7.313 -0.172 -0.782 1.00 0.00 O ATOM 197 CB TYR A 14 6.185 -0.196 2.282 1.00 0.00 C ATOM 198 CG TYR A 14 5.453 0.407 3.459 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.163 0.773 4.617 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.071 0.647 3.381 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.479 1.317 5.717 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.395 1.194 4.483 1.00 0.00 C ATOM 203 CZ TYR A 14 4.085 1.467 5.673 1.00 0.00 C ATOM 204 OH TYR A 14 3.421 2.027 6.722 1.00 0.00 O ATOM 0 H TYR A 14 4.917 1.021 0.464 1.00 0.00 H new ATOM 0 HA TYR A 14 7.387 1.555 1.921 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.492 -0.819 1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.973 -0.851 2.653 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.233 0.636 4.660 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.530 0.411 2.476 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.027 1.620 6.597 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.338 1.406 4.414 1.00 0.00 H new ATOM 0 HH TYR A 14 2.462 2.055 6.524 1.00 0.00 H new ATOM 213 N HIS A 15 8.928 -0.199 0.789 1.00 0.00 N ATOM 214 CA HIS A 15 9.807 -1.102 0.071 1.00 0.00 C ATOM 215 C HIS A 15 9.176 -2.495 0.076 1.00 0.00 C ATOM 216 O HIS A 15 9.373 -3.258 1.023 1.00 0.00 O ATOM 217 CB HIS A 15 11.193 -1.110 0.731 1.00 0.00 C ATOM 218 CG HIS A 15 11.861 0.242 0.747 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.299 0.918 1.865 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.150 1.017 -0.345 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.837 2.077 1.450 1.00 0.00 C ATOM 222 NE2 HIS A 15 12.768 2.183 0.113 1.00 0.00 N ATOM 0 H HIS A 15 9.322 0.157 1.660 1.00 0.00 H new ATOM 0 HA HIS A 15 9.936 -0.776 -0.961 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.097 -1.471 1.755 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.834 -1.816 0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.938 0.771 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.267 2.822 2.103 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.101 2.961 -0.456 1.00 0.00 H new ATOM 229 N CYS A 16 8.388 -2.810 -0.955 1.00 0.00 N ATOM 230 CA CYS A 16 7.807 -4.132 -1.153 1.00 0.00 C ATOM 231 C CYS A 16 8.897 -5.201 -1.254 1.00 0.00 C ATOM 232 O CYS A 16 9.445 -5.450 -2.327 1.00 0.00 O ATOM 233 CB CYS A 16 6.891 -4.159 -2.379 1.00 0.00 C ATOM 234 SG CYS A 16 6.522 -5.837 -2.955 1.00 0.00 S ATOM 0 H CYS A 16 8.135 -2.142 -1.683 1.00 0.00 H new ATOM 0 HA CYS A 16 7.195 -4.360 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.957 -3.650 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.360 -3.599 -3.188 1.00 0.00 H new ATOM 238 N ALA A 17 9.190 -5.863 -0.134 1.00 0.00 N ATOM 239 CA ALA A 17 10.011 -7.063 -0.129 1.00 0.00 C ATOM 240 C ALA A 17 9.269 -8.205 -0.830 1.00 0.00 C ATOM 241 O ALA A 17 9.874 -8.985 -1.567 1.00 0.00 O ATOM 242 CB ALA A 17 10.371 -7.439 1.311 1.00 0.00 C ATOM 0 H ALA A 17 8.864 -5.579 0.790 1.00 0.00 H new ATOM 0 HA ALA A 17 10.936 -6.875 -0.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.986 -8.339 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.925 -6.622 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.458 -7.625 1.878 1.00 0.00 H new ATOM 248 N ARG A 18 7.956 -8.321 -0.600 1.00 0.00 N ATOM 249 CA ARG A 18 7.133 -9.393 -1.139 1.00 0.00 C ATOM 250 C ARG A 18 5.655 -9.018 -1.013 1.00 0.00 C ATOM 251 O ARG A 18 5.299 -8.094 -0.280 1.00 0.00 O ATOM 252 CB ARG A 18 7.463 -10.717 -0.417 1.00 0.00 C ATOM 253 CG ARG A 18 7.454 -11.996 -1.265 1.00 0.00 C ATOM 254 CD ARG A 18 8.448 -11.990 -2.435 1.00 0.00 C ATOM 255 NE ARG A 18 7.828 -11.498 -3.677 1.00 0.00 N ATOM 256 CZ ARG A 18 8.275 -10.505 -4.467 1.00 0.00 C ATOM 257 NH1 ARG A 18 9.265 -9.701 -4.067 1.00 0.00 N ATOM 258 NH2 ARG A 18 7.702 -10.314 -5.661 1.00 0.00 N ATOM 0 H ARG A 18 7.434 -7.660 -0.025 1.00 0.00 H new ATOM 0 HA ARG A 18 7.348 -9.536 -2.198 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.449 -10.618 0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.749 -10.846 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.676 -12.846 -0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.449 -12.149 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.303 -11.363 -2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.829 -12.999 -2.594 1.00 0.00 H new ATOM 0 HE ARG A 18 6.967 -11.960 -3.970 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.693 -9.836 -3.151 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.593 -8.953 -4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.937 -10.917 -5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.031 -9.565 -6.270 1.00 0.00 H new ATOM 269 N ASP A 19 4.796 -9.751 -1.717 1.00 0.00 N ATOM 270 CA ASP A 19 3.354 -9.652 -1.604 1.00 0.00 C ATOM 271 C ASP A 19 2.923 -10.099 -0.211 1.00 0.00 C ATOM 272 O ASP A 19 2.129 -9.414 0.420 1.00 0.00 O ATOM 273 CB ASP A 19 2.698 -10.491 -2.709 1.00 0.00 C ATOM 274 CG ASP A 19 3.018 -11.977 -2.605 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.141 -12.272 -2.130 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.146 -12.775 -2.996 1.00 0.00 O ATOM 0 H ASP A 19 5.098 -10.447 -2.399 1.00 0.00 H new ATOM 0 HA ASP A 19 3.030 -8.619 -1.735 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.617 -10.355 -2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.028 -10.122 -3.680 1.00 0.00 H new ATOM 280 N ALA A 20 3.479 -11.206 0.287 1.00 0.00 N ATOM 281 CA ALA A 20 3.244 -11.685 1.650 1.00 0.00 C ATOM 282 C ALA A 20 3.656 -10.614 2.665 1.00 0.00 C ATOM 283 O ALA A 20 2.869 -10.235 3.522 1.00 0.00 O ATOM 284 CB ALA A 20 4.013 -12.990 1.874 1.00 0.00 C ATOM 0 H ALA A 20 4.111 -11.800 -0.250 1.00 0.00 H new ATOM 0 HA ALA A 20 2.181 -11.884 1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.838 -13.346 2.889 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.671 -13.741 1.162 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.079 -12.813 1.731 1.00 0.00 H new ATOM 290 N TYR A 21 4.874 -10.083 2.549 1.00 0.00 N ATOM 291 CA TYR A 21 5.351 -8.947 3.334 1.00 0.00 C ATOM 292 C TYR A 21 4.317 -7.817 3.343 1.00 0.00 C ATOM 293 O TYR A 21 3.922 -7.340 4.406 1.00 0.00 O ATOM 294 CB TYR A 21 6.695 -8.489 2.765 1.00 0.00 C ATOM 295 CG TYR A 21 7.092 -7.076 3.128 1.00 0.00 C ATOM 296 CD1 TYR A 21 7.799 -6.821 4.315 1.00 0.00 C ATOM 297 CD2 TYR A 21 6.760 -6.013 2.267 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.287 -5.530 4.573 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.209 -4.716 2.555 1.00 0.00 C ATOM 300 CZ TYR A 21 8.049 -4.493 3.656 1.00 0.00 C ATOM 301 OH TYR A 21 8.767 -3.339 3.718 1.00 0.00 O ATOM 0 H TYR A 21 5.569 -10.439 1.893 1.00 0.00 H new ATOM 0 HA TYR A 21 5.492 -9.245 4.373 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.472 -9.170 3.114 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.661 -8.574 1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 21 7.967 -7.616 5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.161 -6.196 1.387 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.845 -5.334 5.477 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.908 -3.889 1.929 1.00 0.00 H new ATOM 0 HH TYR A 21 9.097 -3.111 2.824 1.00 0.00 H new ATOM 310 N CYS A 22 3.873 -7.380 2.163 1.00 0.00 N ATOM 311 CA CYS A 22 2.845 -6.350 2.079 1.00 0.00 C ATOM 312 C CYS A 22 1.586 -6.802 2.817 1.00 0.00 C ATOM 313 O CYS A 22 1.033 -6.044 3.601 1.00 0.00 O ATOM 314 CB CYS A 22 2.515 -6.022 0.619 1.00 0.00 C ATOM 315 SG CYS A 22 3.703 -5.006 -0.289 1.00 0.00 S ATOM 0 H CYS A 22 4.208 -7.722 1.262 1.00 0.00 H new ATOM 0 HA CYS A 22 3.228 -5.446 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.394 -6.962 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.550 -5.515 0.596 1.00 0.00 H new ATOM 319 N ASN A 23 1.135 -8.034 2.581 1.00 0.00 N ATOM 320 CA ASN A 23 -0.003 -8.643 3.258 1.00 0.00 C ATOM 321 C ASN A 23 0.127 -8.523 4.779 1.00 0.00 C ATOM 322 O ASN A 23 -0.801 -8.057 5.440 1.00 0.00 O ATOM 323 CB ASN A 23 -0.202 -10.085 2.752 1.00 0.00 C ATOM 324 CG ASN A 23 -0.363 -11.120 3.858 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.589 -11.761 4.285 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.585 -11.320 4.322 1.00 0.00 N ATOM 0 H ASN A 23 1.566 -8.651 1.893 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.914 -8.099 3.010 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.083 -10.115 2.111 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.651 -10.362 2.133 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.747 -12.018 5.048 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.366 -10.776 3.954 1.00 0.00 H new ATOM 332 N GLU A 24 1.281 -8.895 5.329 1.00 0.00 N ATOM 333 CA GLU A 24 1.562 -8.774 6.740 1.00 0.00 C ATOM 334 C GLU A 24 1.384 -7.317 7.160 1.00 0.00 C ATOM 335 O GLU A 24 0.645 -7.041 8.102 1.00 0.00 O ATOM 336 CB GLU A 24 2.977 -9.294 7.039 1.00 0.00 C ATOM 337 CG GLU A 24 3.369 -8.923 8.472 1.00 0.00 C ATOM 338 CD GLU A 24 4.713 -9.478 8.913 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.325 -10.248 8.147 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.091 -9.071 10.035 1.00 0.00 O ATOM 0 H GLU A 24 2.051 -9.293 4.792 1.00 0.00 H new ATOM 0 HA GLU A 24 0.866 -9.381 7.319 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.012 -10.376 6.910 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.689 -8.865 6.334 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.390 -7.837 8.562 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.598 -9.284 9.153 1.00 0.00 H new ATOM 345 N LEU A 25 2.062 -6.389 6.480 1.00 0.00 N ATOM 346 CA LEU A 25 2.052 -4.976 6.839 1.00 0.00 C ATOM 347 C LEU A 25 0.604 -4.480 6.940 1.00 0.00 C ATOM 348 O LEU A 25 0.175 -3.949 7.962 1.00 0.00 O ATOM 349 CB LEU A 25 2.909 -4.208 5.817 1.00 0.00 C ATOM 350 CG LEU A 25 3.407 -2.850 6.332 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.705 -2.463 5.615 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.369 -1.749 6.114 1.00 0.00 C ATOM 0 H LEU A 25 2.634 -6.601 5.663 1.00 0.00 H new ATOM 0 HA LEU A 25 2.494 -4.805 7.821 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.768 -4.820 5.542 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.325 -4.052 4.910 1.00 0.00 H new ATOM 0 HG LEU A 25 3.584 -2.950 7.403 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.052 -1.498 5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.466 -3.220 5.806 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.522 -2.395 4.543 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.757 -0.803 6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.156 -1.655 5.049 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.452 -2.003 6.646 1.00 0.00 H new ATOM 363 N CYS A 26 -0.162 -4.737 5.884 1.00 0.00 N ATOM 364 CA CYS A 26 -1.577 -4.429 5.766 1.00 0.00 C ATOM 365 C CYS A 26 -2.355 -4.969 6.973 1.00 0.00 C ATOM 366 O CYS A 26 -3.063 -4.212 7.635 1.00 0.00 O ATOM 367 CB CYS A 26 -2.106 -4.977 4.434 1.00 0.00 C ATOM 368 SG CYS A 26 -1.370 -4.267 2.939 1.00 0.00 S ATOM 0 H CYS A 26 0.209 -5.188 5.048 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.720 -3.348 5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.946 -6.055 4.418 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.183 -4.814 4.398 1.00 0.00 H new ATOM 372 N THR A 27 -2.213 -6.258 7.308 1.00 0.00 N ATOM 373 CA THR A 27 -2.885 -6.804 8.490 1.00 0.00 C ATOM 374 C THR A 27 -2.437 -6.103 9.774 1.00 0.00 C ATOM 375 O THR A 27 -3.251 -5.862 10.663 1.00 0.00 O ATOM 376 CB THR A 27 -2.742 -8.330 8.596 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.395 -8.740 8.679 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.419 -9.035 7.420 1.00 0.00 C ATOM 0 H THR A 27 -1.649 -6.930 6.787 1.00 0.00 H new ATOM 0 HA THR A 27 -3.948 -6.600 8.362 1.00 0.00 H new ATOM 0 HB THR A 27 -3.240 -8.617 9.522 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.816 -8.039 8.313 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.300 -10.113 7.525 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.480 -8.787 7.409 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.960 -8.708 6.487 1.00 0.00 H new ATOM 386 N LYS A 28 -1.162 -5.717 9.864 1.00 0.00 N ATOM 387 CA LYS A 28 -0.641 -4.937 10.978 1.00 0.00 C ATOM 388 C LYS A 28 -1.370 -3.591 11.080 1.00 0.00 C ATOM 389 O LYS A 28 -1.500 -3.043 12.170 1.00 0.00 O ATOM 390 CB LYS A 28 0.884 -4.760 10.841 1.00 0.00 C ATOM 391 CG LYS A 28 1.597 -5.141 12.145 1.00 0.00 C ATOM 392 CD LYS A 28 3.122 -4.962 12.068 1.00 0.00 C ATOM 393 CE LYS A 28 3.842 -5.877 11.061 1.00 0.00 C ATOM 394 NZ LYS A 28 3.614 -7.315 11.314 1.00 0.00 N ATOM 0 H LYS A 28 -0.461 -5.941 9.158 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.826 -5.476 11.907 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.254 -5.380 10.024 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.113 -3.725 10.585 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.205 -4.531 12.959 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.370 -6.179 12.387 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.337 -3.925 11.810 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.542 -5.138 13.058 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.504 -5.634 10.053 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.912 -5.674 11.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.449 -7.857 11.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.449 -7.467 12.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.783 -7.635 10.777 1.00 0.00 H new ATOM 404 N ASN A 29 -1.862 -3.069 9.952 1.00 0.00 N ATOM 405 CA ASN A 29 -2.667 -1.850 9.904 1.00 0.00 C ATOM 406 C ASN A 29 -4.157 -2.139 10.120 1.00 0.00 C ATOM 407 O ASN A 29 -4.981 -1.248 9.935 1.00 0.00 O ATOM 408 CB ASN A 29 -2.494 -1.131 8.557 1.00 0.00 C ATOM 409 CG ASN A 29 -1.063 -1.070 8.040 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.845 -1.199 6.842 1.00 0.00 O ATOM 411 ND2 ASN A 29 -0.074 -0.881 8.910 1.00 0.00 N ATOM 0 H ASN A 29 -1.709 -3.489 9.035 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.312 -1.212 10.713 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.112 -1.632 7.812 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.873 -0.114 8.654 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.892 -0.841 8.584 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.281 -0.776 9.903 1.00 0.00 H new ATOM 417 N GLY A 30 -4.523 -3.375 10.475 1.00 0.00 N ATOM 418 CA GLY A 30 -5.909 -3.781 10.645 1.00 0.00 C ATOM 419 C GLY A 30 -6.657 -3.867 9.315 1.00 0.00 C ATOM 420 O GLY A 30 -7.879 -3.735 9.297 1.00 0.00 O ATOM 0 H GLY A 30 -3.854 -4.124 10.653 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.943 -4.751 11.141 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.415 -3.071 11.299 1.00 0.00 H new ATOM 424 N ALA A 31 -5.947 -4.104 8.207 1.00 0.00 N ATOM 425 CA ALA A 31 -6.565 -4.369 6.912 1.00 0.00 C ATOM 426 C ALA A 31 -6.838 -5.874 6.787 1.00 0.00 C ATOM 427 O ALA A 31 -6.278 -6.654 7.555 1.00 0.00 O ATOM 428 CB ALA A 31 -5.616 -3.877 5.822 1.00 0.00 C ATOM 0 H ALA A 31 -4.927 -4.117 8.187 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.516 -3.846 6.811 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.057 -4.065 4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.445 -2.807 5.944 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.667 -4.407 5.900 1.00 0.00 H new ATOM 434 N LYS A 32 -7.670 -6.316 5.834 1.00 0.00 N ATOM 435 CA LYS A 32 -7.963 -7.750 5.735 1.00 0.00 C ATOM 436 C LYS A 32 -6.729 -8.538 5.266 1.00 0.00 C ATOM 437 O LYS A 32 -6.493 -9.646 5.740 1.00 0.00 O ATOM 438 CB LYS A 32 -9.230 -8.047 4.903 1.00 0.00 C ATOM 439 CG LYS A 32 -8.975 -8.084 3.391 1.00 0.00 C ATOM 440 CD LYS A 32 -10.181 -7.728 2.508 1.00 0.00 C ATOM 441 CE LYS A 32 -11.473 -8.526 2.766 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.653 -7.644 2.910 1.00 0.00 N ATOM 0 H LYS A 32 -8.136 -5.726 5.145 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.199 -8.103 6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.645 -9.005 5.217 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.982 -7.288 5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.162 -7.396 3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.632 -9.083 3.122 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.401 -6.669 2.640 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -9.895 -7.867 1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.639 -9.222 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.355 -9.124 3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.510 -8.162 2.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.741 -7.341 3.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.538 -6.808 2.302 1.00 0.00 H new ATOM 452 N SER A 33 -5.959 -7.982 4.320 1.00 0.00 N ATOM 453 CA SER A 33 -4.736 -8.554 3.759 1.00 0.00 C ATOM 454 C SER A 33 -4.161 -7.543 2.761 1.00 0.00 C ATOM 455 O SER A 33 -4.577 -6.384 2.754 1.00 0.00 O ATOM 456 CB SER A 33 -4.987 -9.930 3.113 1.00 0.00 C ATOM 457 OG SER A 33 -3.761 -10.527 2.717 1.00 0.00 O ATOM 0 H SER A 33 -6.187 -7.077 3.908 1.00 0.00 H new ATOM 0 HA SER A 33 -4.013 -8.737 4.554 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.503 -10.581 3.819 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.640 -9.818 2.247 1.00 0.00 H new ATOM 0 HG SER A 33 -3.765 -10.671 1.748 1.00 0.00 H new ATOM 462 N GLY A 34 -3.240 -7.985 1.901 1.00 0.00 N ATOM 463 CA GLY A 34 -2.532 -7.157 0.940 1.00 0.00 C ATOM 464 C GLY A 34 -1.967 -7.985 -0.208 1.00 0.00 C ATOM 465 O GLY A 34 -2.091 -9.209 -0.219 1.00 0.00 O ATOM 0 H GLY A 34 -2.962 -8.965 1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.208 -6.399 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.721 -6.629 1.442 1.00 0.00 H new ATOM 469 N SER A 35 -1.399 -7.314 -1.212 1.00 0.00 N ATOM 470 CA SER A 35 -0.635 -7.940 -2.288 1.00 0.00 C ATOM 471 C SER A 35 0.344 -6.902 -2.826 1.00 0.00 C ATOM 472 O SER A 35 0.164 -5.719 -2.543 1.00 0.00 O ATOM 473 CB SER A 35 -1.558 -8.425 -3.414 1.00 0.00 C ATOM 474 OG SER A 35 -2.771 -8.921 -2.884 1.00 0.00 O ATOM 0 H SER A 35 -1.460 -6.300 -1.300 1.00 0.00 H new ATOM 0 HA SER A 35 -0.105 -8.811 -1.904 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.764 -7.605 -4.102 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.060 -9.206 -3.989 1.00 0.00 H new ATOM 0 HG SER A 35 -3.348 -9.224 -3.616 1.00 0.00 H new ATOM 479 N CYS A 36 1.337 -7.325 -3.615 1.00 0.00 N ATOM 480 CA CYS A 36 2.318 -6.418 -4.203 1.00 0.00 C ATOM 481 C CYS A 36 2.381 -6.541 -5.725 1.00 0.00 C ATOM 482 O CYS A 36 3.171 -7.336 -6.234 1.00 0.00 O ATOM 483 CB CYS A 36 3.697 -6.665 -3.602 1.00 0.00 C ATOM 484 SG CYS A 36 4.963 -5.579 -4.291 1.00 0.00 S ATOM 0 H CYS A 36 1.480 -8.304 -3.861 1.00 0.00 H new ATOM 0 HA CYS A 36 1.996 -5.403 -3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.649 -6.521 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.983 -7.703 -3.773 1.00 0.00 H new ATOM 488 N PRO A 37 1.592 -5.763 -6.483 1.00 0.00 N ATOM 489 CA PRO A 37 1.873 -5.549 -7.891 1.00 0.00 C ATOM 490 C PRO A 37 3.287 -4.981 -8.065 1.00 0.00 C ATOM 491 O PRO A 37 3.558 -3.840 -7.689 1.00 0.00 O ATOM 492 CB PRO A 37 0.794 -4.584 -8.397 1.00 0.00 C ATOM 493 CG PRO A 37 0.302 -3.893 -7.129 1.00 0.00 C ATOM 494 CD PRO A 37 0.432 -4.987 -6.074 1.00 0.00 C ATOM 0 HA PRO A 37 1.846 -6.476 -8.464 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.201 -3.868 -9.111 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.013 -5.115 -8.902 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.907 -3.021 -6.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.727 -3.549 -7.230 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.571 -4.563 -5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.464 -5.606 -6.034 1.00 0.00 H new ATOM 499 N TYR A 38 4.178 -5.788 -8.652 1.00 0.00 N ATOM 500 CA TYR A 38 5.466 -5.358 -9.192 1.00 0.00 C ATOM 501 C TYR A 38 5.251 -4.532 -10.460 1.00 0.00 C ATOM 502 O TYR A 38 5.984 -3.582 -10.713 1.00 0.00 O ATOM 503 CB TYR A 38 6.333 -6.587 -9.530 1.00 0.00 C ATOM 504 CG TYR A 38 7.401 -6.953 -8.517 1.00 0.00 C ATOM 505 CD1 TYR A 38 7.170 -6.822 -7.135 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.646 -7.430 -8.972 1.00 0.00 C ATOM 507 CE1 TYR A 38 8.201 -7.106 -6.222 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.668 -7.727 -8.056 1.00 0.00 C ATOM 509 CZ TYR A 38 9.460 -7.513 -6.687 1.00 0.00 C ATOM 510 OH TYR A 38 10.397 -7.929 -5.787 1.00 0.00 O ATOM 0 H TYR A 38 4.014 -6.788 -8.766 1.00 0.00 H new ATOM 0 HA TYR A 38 5.973 -4.750 -8.443 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.674 -7.446 -9.659 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.818 -6.411 -10.490 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.202 -6.504 -6.776 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.815 -7.568 -10.030 1.00 0.00 H new ATOM 0 HE1 TYR A 38 8.023 -7.011 -5.161 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.612 -8.119 -8.406 1.00 0.00 H new ATOM 0 HH TYR A 38 11.217 -8.180 -6.261 1.00 0.00 H new ATOM 519 N LEU A 39 4.271 -4.917 -11.279 1.00 0.00 N ATOM 520 CA LEU A 39 3.958 -4.280 -12.550 1.00 0.00 C ATOM 521 C LEU A 39 2.514 -3.784 -12.512 1.00 0.00 C ATOM 522 O LEU A 39 1.745 -4.169 -11.634 1.00 0.00 O ATOM 523 CB LEU A 39 4.167 -5.280 -13.697 1.00 0.00 C ATOM 524 CG LEU A 39 5.609 -5.807 -13.808 1.00 0.00 C ATOM 525 CD1 LEU A 39 5.671 -6.874 -14.906 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.608 -4.691 -14.137 1.00 0.00 C ATOM 0 H LEU A 39 3.658 -5.704 -11.066 1.00 0.00 H new ATOM 0 HA LEU A 39 4.619 -3.430 -12.718 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.491 -6.124 -13.558 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.891 -4.803 -14.637 1.00 0.00 H new ATOM 0 HG LEU A 39 5.885 -6.228 -12.841 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.690 -7.251 -14.990 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.000 -7.695 -14.654 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.367 -6.436 -15.857 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.612 -5.110 -14.205 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.341 -4.232 -15.089 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.583 -3.936 -13.351 1.00 0.00 H new ATOM 537 N GLY A 40 2.147 -2.935 -13.473 1.00 0.00 N ATOM 538 CA GLY A 40 0.808 -2.377 -13.555 1.00 0.00 C ATOM 539 C GLY A 40 0.607 -1.292 -12.498 1.00 0.00 C ATOM 540 O GLY A 40 1.450 -0.401 -12.357 1.00 0.00 O ATOM 0 H GLY A 40 2.773 -2.619 -14.213 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.644 -1.959 -14.548 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.071 -3.168 -13.416 1.00 0.00 H new ATOM 544 N GLU A 41 -0.525 -1.352 -11.792 1.00 0.00 N ATOM 545 CA GLU A 41 -0.951 -0.346 -10.833 1.00 0.00 C ATOM 546 C GLU A 41 0.143 -0.039 -9.814 1.00 0.00 C ATOM 547 O GLU A 41 0.463 -0.870 -8.968 1.00 0.00 O ATOM 548 CB GLU A 41 -2.192 -0.830 -10.092 1.00 0.00 C ATOM 549 CG GLU A 41 -3.431 -0.955 -10.980 1.00 0.00 C ATOM 550 CD GLU A 41 -4.650 -1.361 -10.157 1.00 0.00 C ATOM 551 OE1 GLU A 41 -4.554 -1.270 -8.910 1.00 0.00 O ATOM 552 OE2 GLU A 41 -5.647 -1.761 -10.791 1.00 0.00 O ATOM 0 H GLU A 41 -1.184 -2.126 -11.879 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.171 0.565 -11.390 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.980 -1.800 -9.642 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.409 -0.140 -9.276 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.624 -0.005 -11.479 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.251 -1.694 -11.761 1.00 0.00 H new ATOM 557 N HIS A 42 0.703 1.169 -9.909 1.00 0.00 N ATOM 558 CA HIS A 42 1.768 1.646 -9.035 1.00 0.00 C ATOM 559 C HIS A 42 2.896 0.613 -8.914 1.00 0.00 C ATOM 560 O HIS A 42 3.451 0.440 -7.835 1.00 0.00 O ATOM 561 CB HIS A 42 1.192 2.047 -7.667 1.00 0.00 C ATOM 562 CG HIS A 42 0.226 3.206 -7.689 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.084 4.011 -8.763 1.00 0.00 N ATOM 564 CD2 HIS A 42 -0.407 3.723 -6.592 1.00 0.00 C ATOM 565 CE1 HIS A 42 -0.894 4.987 -8.316 1.00 0.00 C ATOM 566 NE2 HIS A 42 -1.108 4.863 -6.997 1.00 0.00 N ATOM 0 H HIS A 42 0.421 1.854 -10.610 1.00 0.00 H new ATOM 0 HA HIS A 42 2.213 2.536 -9.479 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.687 1.182 -7.236 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.019 2.297 -7.002 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.372 3.322 -5.590 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.315 5.765 -8.935 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -1.670 5.478 -6.408 1.00 0.00 H new ATOM 573 N LYS A 43 3.236 -0.030 -10.040 1.00 0.00 N ATOM 574 CA LYS A 43 4.356 -0.945 -10.234 1.00 0.00 C ATOM 575 C LYS A 43 5.418 -0.885 -9.119 1.00 0.00 C ATOM 576 O LYS A 43 6.205 0.058 -9.072 1.00 0.00 O ATOM 577 CB LYS A 43 4.937 -0.699 -11.639 1.00 0.00 C ATOM 578 CG LYS A 43 5.388 0.753 -11.889 1.00 0.00 C ATOM 579 CD LYS A 43 5.462 1.090 -13.386 1.00 0.00 C ATOM 580 CE LYS A 43 4.060 1.284 -13.995 1.00 0.00 C ATOM 581 NZ LYS A 43 4.121 1.732 -15.403 1.00 0.00 N ATOM 0 H LYS A 43 2.694 0.088 -10.896 1.00 0.00 H new ATOM 0 HA LYS A 43 3.986 -1.968 -10.165 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.788 -1.363 -11.790 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.187 -0.968 -12.383 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.694 1.436 -11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.366 0.911 -11.434 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.049 1.998 -13.526 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.981 0.290 -13.914 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.507 0.346 -13.937 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.508 2.016 -13.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.156 1.850 -15.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.625 2.640 -15.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.625 1.022 -15.972 1.00 0.00 H new ATOM 591 N PHE A 44 5.405 -1.892 -8.234 1.00 0.00 N ATOM 592 CA PHE A 44 6.121 -2.005 -6.965 1.00 0.00 C ATOM 593 C PHE A 44 5.410 -1.193 -5.881 1.00 0.00 C ATOM 594 O PHE A 44 5.970 -0.226 -5.368 1.00 0.00 O ATOM 595 CB PHE A 44 7.624 -1.679 -7.051 1.00 0.00 C ATOM 596 CG PHE A 44 8.466 -2.698 -7.798 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.501 -2.695 -9.204 1.00 0.00 C ATOM 598 CD2 PHE A 44 9.296 -3.586 -7.085 1.00 0.00 C ATOM 599 CE1 PHE A 44 9.334 -3.590 -9.894 1.00 0.00 C ATOM 600 CE2 PHE A 44 10.193 -4.419 -7.775 1.00 0.00 C ATOM 601 CZ PHE A 44 10.199 -4.436 -9.180 1.00 0.00 C ATOM 0 H PHE A 44 4.839 -2.722 -8.409 1.00 0.00 H new ATOM 0 HA PHE A 44 6.094 -3.059 -6.688 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.742 -0.710 -7.535 1.00 0.00 H new ATOM 0 HB3 PHE A 44 8.016 -1.580 -6.039 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.884 -2.001 -9.755 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.243 -3.626 -6.007 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.310 -3.628 -10.973 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.878 -5.047 -7.225 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.867 -5.098 -9.710 1.00 0.00 H new ATOM 610 N ALA A 45 4.207 -1.625 -5.483 1.00 0.00 N ATOM 611 CA ALA A 45 3.490 -1.008 -4.368 1.00 0.00 C ATOM 612 C ALA A 45 2.596 -2.024 -3.658 1.00 0.00 C ATOM 613 O ALA A 45 2.176 -2.999 -4.270 1.00 0.00 O ATOM 614 CB ALA A 45 2.657 0.169 -4.875 1.00 0.00 C ATOM 0 H ALA A 45 3.711 -2.402 -5.920 1.00 0.00 H new ATOM 0 HA ALA A 45 4.222 -0.645 -3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.125 0.625 -4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.313 0.908 -5.334 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.938 -0.186 -5.613 1.00 0.00 H new ATOM 620 N CYS A 46 2.308 -1.790 -2.372 1.00 0.00 N ATOM 621 CA CYS A 46 1.484 -2.665 -1.541 1.00 0.00 C ATOM 622 C CYS A 46 0.006 -2.287 -1.683 1.00 0.00 C ATOM 623 O CYS A 46 -0.419 -1.301 -1.079 1.00 0.00 O ATOM 624 CB CYS A 46 1.877 -2.532 -0.057 1.00 0.00 C ATOM 625 SG CYS A 46 3.508 -3.096 0.498 1.00 0.00 S ATOM 0 H CYS A 46 2.650 -0.969 -1.873 1.00 0.00 H new ATOM 0 HA CYS A 46 1.644 -3.691 -1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.789 -1.479 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.131 -3.071 0.526 1.00 0.00 H new ATOM 629 N TYR A 47 -0.793 -3.064 -2.428 1.00 0.00 N ATOM 630 CA TYR A 47 -2.244 -2.894 -2.450 1.00 0.00 C ATOM 631 C TYR A 47 -2.862 -3.647 -1.274 1.00 0.00 C ATOM 632 O TYR A 47 -3.060 -4.868 -1.347 1.00 0.00 O ATOM 633 CB TYR A 47 -2.870 -3.337 -3.782 1.00 0.00 C ATOM 634 CG TYR A 47 -4.268 -2.774 -4.009 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.438 -1.386 -4.159 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.396 -3.613 -4.103 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.697 -0.848 -4.471 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.657 -3.078 -4.411 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.808 -1.694 -4.600 1.00 0.00 C ATOM 640 OH TYR A 47 -8.032 -1.164 -4.870 1.00 0.00 O ATOM 0 H TYR A 47 -0.452 -3.818 -3.024 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.459 -1.830 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.223 -3.024 -4.601 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.916 -4.426 -3.810 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.592 -0.727 -4.033 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.290 -4.675 -3.937 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.810 0.217 -4.612 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.512 -3.731 -4.503 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.694 -1.884 -4.929 1.00 0.00 H new ATOM 649 N CYS A 48 -3.166 -2.921 -0.199 1.00 0.00 N ATOM 650 CA CYS A 48 -3.913 -3.433 0.938 1.00 0.00 C ATOM 651 C CYS A 48 -5.382 -3.562 0.550 1.00 0.00 C ATOM 652 O CYS A 48 -5.844 -2.849 -0.340 1.00 0.00 O ATOM 653 CB CYS A 48 -3.763 -2.510 2.154 1.00 0.00 C ATOM 654 SG CYS A 48 -2.096 -2.324 2.835 1.00 0.00 S ATOM 0 H CYS A 48 -2.893 -1.944 -0.097 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.517 -4.411 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.130 -1.521 1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.414 -2.882 2.945 1.00 0.00 H new ATOM 658 N LYS A 49 -6.108 -4.471 1.211 1.00 0.00 N ATOM 659 CA LYS A 49 -7.547 -4.616 1.053 1.00 0.00 C ATOM 660 C LYS A 49 -8.221 -4.421 2.404 1.00 0.00 C ATOM 661 O LYS A 49 -7.664 -4.821 3.429 1.00 0.00 O ATOM 662 CB LYS A 49 -7.957 -5.961 0.443 1.00 0.00 C ATOM 663 CG LYS A 49 -7.204 -6.342 -0.835 1.00 0.00 C ATOM 664 CD LYS A 49 -6.040 -7.235 -0.403 1.00 0.00 C ATOM 665 CE LYS A 49 -5.272 -7.899 -1.544 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.483 -6.951 -2.353 1.00 0.00 N ATOM 0 H LYS A 49 -5.702 -5.130 1.876 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.875 -3.851 0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.802 -6.743 1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.025 -5.935 0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.859 -6.868 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.840 -5.453 -1.351 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.343 -6.637 0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.425 -8.013 0.256 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.604 -8.655 -1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.978 -8.418 -2.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.733 -7.466 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.105 -6.481 -3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.054 -6.237 -1.731 1.00 0.00 H new ATOM 676 N ASP A 50 -9.406 -3.815 2.398 1.00 0.00 N ATOM 677 CA ASP A 50 -10.100 -3.306 3.577 1.00 0.00 C ATOM 678 C ASP A 50 -9.169 -2.416 4.419 1.00 0.00 C ATOM 679 O ASP A 50 -9.186 -2.461 5.646 1.00 0.00 O ATOM 680 CB ASP A 50 -10.657 -4.462 4.421 1.00 0.00 C ATOM 681 CG ASP A 50 -11.949 -5.092 3.939 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.231 -5.094 2.721 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.552 -5.828 4.749 1.00 0.00 O ATOM 0 H ASP A 50 -9.929 -3.659 1.537 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.938 -2.696 3.240 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.897 -5.242 4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.813 -4.098 5.437 1.00 0.00 H new ATOM 687 N LEU A 51 -8.346 -1.581 3.784 1.00 0.00 N ATOM 688 CA LEU A 51 -7.513 -0.634 4.509 1.00 0.00 C ATOM 689 C LEU A 51 -8.433 0.389 5.191 1.00 0.00 C ATOM 690 O LEU A 51 -9.222 1.031 4.487 1.00 0.00 O ATOM 691 CB LEU A 51 -6.545 0.058 3.536 1.00 0.00 C ATOM 692 CG LEU A 51 -5.512 0.946 4.250 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.410 0.114 4.915 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.863 1.908 3.248 1.00 0.00 C ATOM 0 H LEU A 51 -8.242 -1.545 2.770 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.917 -1.146 5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.023 -0.699 2.951 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.116 0.666 2.834 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.043 1.502 5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.700 0.778 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.854 -0.555 5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.891 -0.474 4.158 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.133 2.532 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.363 1.336 2.466 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.630 2.540 2.801 1.00 0.00 H new ATOM 705 N PRO A 52 -8.353 0.574 6.520 1.00 0.00 N ATOM 706 CA PRO A 52 -9.218 1.498 7.236 1.00 0.00 C ATOM 707 C PRO A 52 -8.932 2.951 6.853 1.00 0.00 C ATOM 708 O PRO A 52 -7.795 3.326 6.547 1.00 0.00 O ATOM 709 CB PRO A 52 -8.988 1.228 8.726 1.00 0.00 C ATOM 710 CG PRO A 52 -7.576 0.648 8.768 1.00 0.00 C ATOM 711 CD PRO A 52 -7.472 -0.118 7.451 1.00 0.00 C ATOM 0 HA PRO A 52 -10.265 1.343 6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.065 2.141 9.316 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.722 0.528 9.125 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -6.821 1.431 8.839 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.436 -0.008 9.627 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.446 -0.128 7.084 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.775 -1.157 7.578 1.00 0.00 H new ATOM 716 N ASP A 53 -9.996 3.758 6.840 1.00 0.00 N ATOM 717 CA ASP A 53 -10.036 5.159 6.448 1.00 0.00 C ATOM 718 C ASP A 53 -8.909 5.977 7.068 1.00 0.00 C ATOM 719 O ASP A 53 -8.277 6.780 6.383 1.00 0.00 O ATOM 720 CB ASP A 53 -11.428 5.710 6.749 1.00 0.00 C ATOM 721 CG ASP A 53 -12.438 4.942 5.910 1.00 0.00 C ATOM 722 OD1 ASP A 53 -12.649 3.758 6.258 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.884 5.505 4.888 1.00 0.00 O ATOM 0 H ASP A 53 -10.915 3.420 7.125 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.858 5.239 5.376 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.657 5.604 7.809 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.473 6.774 6.518 1.00 0.00 H new ATOM 727 N ASN A 54 -8.641 5.726 8.349 1.00 0.00 N ATOM 728 CA ASN A 54 -7.562 6.329 9.123 1.00 0.00 C ATOM 729 C ASN A 54 -6.245 6.376 8.346 1.00 0.00 C ATOM 730 O ASN A 54 -5.522 7.368 8.412 1.00 0.00 O ATOM 731 CB ASN A 54 -7.342 5.540 10.424 1.00 0.00 C ATOM 732 CG ASN A 54 -8.613 5.367 11.242 1.00 0.00 C ATOM 733 OD1 ASN A 54 -9.570 4.755 10.776 1.00 0.00 O ATOM 734 ND2 ASN A 54 -8.634 5.877 12.468 1.00 0.00 N ATOM 0 H ASN A 54 -9.195 5.068 8.897 1.00 0.00 H new ATOM 0 HA ASN A 54 -7.864 7.353 9.343 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.937 4.557 10.181 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.594 6.052 11.030 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -9.462 5.766 13.053 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.822 6.380 12.825 1.00 0.00 H new ATOM 740 N VAL A 55 -5.899 5.285 7.657 1.00 0.00 N ATOM 741 CA VAL A 55 -4.602 5.140 7.014 1.00 0.00 C ATOM 742 C VAL A 55 -4.684 5.723 5.594 1.00 0.00 C ATOM 743 O VAL A 55 -5.620 5.384 4.864 1.00 0.00 O ATOM 744 CB VAL A 55 -4.194 3.658 7.020 1.00 0.00 C ATOM 745 CG1 VAL A 55 -2.779 3.490 6.460 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.216 3.080 8.442 1.00 0.00 C ATOM 0 H VAL A 55 -6.514 4.481 7.533 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.832 5.690 7.555 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.913 3.125 6.399 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.506 2.435 6.471 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.746 3.862 5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.076 4.053 7.073 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.923 2.031 8.413 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.519 3.634 9.071 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.222 3.164 8.854 1.00 0.00 H new ATOM 756 N PRO A 56 -3.756 6.607 5.187 1.00 0.00 N ATOM 757 CA PRO A 56 -3.842 7.308 3.916 1.00 0.00 C ATOM 758 C PRO A 56 -3.556 6.392 2.717 1.00 0.00 C ATOM 759 O PRO A 56 -2.802 5.420 2.812 1.00 0.00 O ATOM 760 CB PRO A 56 -2.844 8.468 4.011 1.00 0.00 C ATOM 761 CG PRO A 56 -1.802 7.954 5.001 1.00 0.00 C ATOM 762 CD PRO A 56 -2.630 7.104 5.964 1.00 0.00 C ATOM 0 HA PRO A 56 -4.854 7.672 3.741 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.400 8.697 3.042 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.321 9.381 4.367 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.030 7.365 4.505 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.298 8.771 5.516 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.039 6.281 6.366 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.972 7.696 6.813 1.00 0.00 H new ATOM 767 N ILE A 57 -4.173 6.743 1.583 1.00 0.00 N ATOM 768 CA ILE A 57 -4.089 6.041 0.308 1.00 0.00 C ATOM 769 C ILE A 57 -3.111 6.774 -0.611 1.00 0.00 C ATOM 770 O ILE A 57 -2.898 7.977 -0.463 1.00 0.00 O ATOM 771 CB ILE A 57 -5.495 5.915 -0.319 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.123 7.246 -0.784 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.442 5.272 0.701 1.00 0.00 C ATOM 774 CD1 ILE A 57 -5.846 7.560 -2.256 1.00 0.00 C ATOM 0 H ILE A 57 -4.773 7.566 1.533 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.711 5.030 0.460 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.362 5.306 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.200 7.208 -0.624 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.737 8.058 -0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.437 5.180 0.266 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.070 4.283 0.970 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.493 5.895 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.314 8.508 -2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.770 7.629 -2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.256 6.766 -2.881 1.00 0.00 H new ATOM 785 N ARG A 58 -2.524 6.055 -1.568 1.00 0.00 N ATOM 786 CA ARG A 58 -1.570 6.593 -2.519 1.00 0.00 C ATOM 787 C ARG A 58 -2.338 7.273 -3.662 1.00 0.00 C ATOM 788 O ARG A 58 -2.907 6.605 -4.521 1.00 0.00 O ATOM 789 CB ARG A 58 -0.639 5.463 -3.002 1.00 0.00 C ATOM 790 CG ARG A 58 0.797 5.921 -3.277 1.00 0.00 C ATOM 791 CD ARG A 58 0.860 6.903 -4.444 1.00 0.00 C ATOM 792 NE ARG A 58 2.187 7.516 -4.560 1.00 0.00 N ATOM 793 CZ ARG A 58 2.518 8.410 -5.497 1.00 0.00 C ATOM 794 NH1 ARG A 58 1.679 8.686 -6.492 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.668 9.079 -5.432 1.00 0.00 N ATOM 0 H ARG A 58 -2.707 5.060 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.935 7.350 -2.059 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.621 4.673 -2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.052 5.028 -3.912 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.207 6.391 -2.383 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.420 5.054 -3.496 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.616 6.384 -5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.109 7.681 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 58 2.901 7.244 -3.884 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.776 8.214 -6.543 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.939 9.369 -7.203 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.312 8.913 -4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.905 9.758 -6.156 1.00 0.00 H new ATOM 806 N VAL A 59 -2.355 8.607 -3.687 1.00 0.00 N ATOM 807 CA VAL A 59 -2.942 9.408 -4.743 1.00 0.00 C ATOM 808 C VAL A 59 -2.015 9.327 -5.966 1.00 0.00 C ATOM 809 O VAL A 59 -0.796 9.269 -5.787 1.00 0.00 O ATOM 810 CB VAL A 59 -3.066 10.835 -4.170 1.00 0.00 C ATOM 811 CG1 VAL A 59 -3.110 11.933 -5.226 1.00 0.00 C ATOM 812 CG2 VAL A 59 -4.294 10.934 -3.257 1.00 0.00 C ATOM 0 H VAL A 59 -1.944 9.171 -2.943 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.926 9.069 -5.066 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.153 11.005 -3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -3.198 12.904 -4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.195 11.906 -5.818 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.969 11.776 -5.879 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.371 11.946 -2.859 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -5.192 10.700 -3.829 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.193 10.227 -2.434 1.00 0.00 H new ATOM 822 N PRO A 60 -2.519 9.340 -7.208 1.00 0.00 N ATOM 823 CA PRO A 60 -1.673 9.316 -8.397 1.00 0.00 C ATOM 824 C PRO A 60 -0.958 10.663 -8.618 1.00 0.00 C ATOM 825 O PRO A 60 -1.236 11.367 -9.584 1.00 0.00 O ATOM 826 CB PRO A 60 -2.621 8.934 -9.542 1.00 0.00 C ATOM 827 CG PRO A 60 -3.965 9.496 -9.081 1.00 0.00 C ATOM 828 CD PRO A 60 -3.924 9.255 -7.573 1.00 0.00 C ATOM 0 HA PRO A 60 -0.855 8.600 -8.314 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.305 9.371 -10.490 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.664 7.855 -9.687 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -4.066 10.555 -9.320 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.803 8.982 -9.552 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.515 10.000 -7.040 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -4.338 8.279 -7.319 1.00 0.00 H new ATOM 833 N GLY A 61 -0.014 11.019 -7.736 1.00 0.00 N ATOM 834 CA GLY A 61 0.790 12.230 -7.851 1.00 0.00 C ATOM 835 C GLY A 61 2.139 12.100 -7.133 1.00 0.00 C ATOM 836 O GLY A 61 2.747 11.025 -7.129 1.00 0.00 O ATOM 0 H GLY A 61 0.211 10.461 -6.912 1.00 0.00 H new ATOM 0 HA2 GLY A 61 0.961 12.452 -8.904 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.238 13.072 -7.433 1.00 0.00 H new ATOM 840 N LYS A 62 2.599 13.202 -6.530 1.00 0.00 N ATOM 841 CA LYS A 62 3.875 13.314 -5.823 1.00 0.00 C ATOM 842 C LYS A 62 3.947 12.390 -4.598 1.00 0.00 C ATOM 843 O LYS A 62 3.004 11.665 -4.295 1.00 0.00 O ATOM 844 CB LYS A 62 4.103 14.789 -5.419 1.00 0.00 C ATOM 845 CG LYS A 62 5.135 15.510 -6.297 1.00 0.00 C ATOM 846 CD LYS A 62 6.571 15.063 -5.964 1.00 0.00 C ATOM 847 CE LYS A 62 7.635 15.819 -6.775 1.00 0.00 C ATOM 848 NZ LYS A 62 7.724 17.251 -6.415 1.00 0.00 N ATOM 0 H LYS A 62 2.070 14.074 -6.522 1.00 0.00 H new ATOM 0 HA LYS A 62 4.669 12.991 -6.497 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.155 15.323 -5.473 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.431 14.827 -4.380 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.925 15.309 -7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.046 16.587 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.756 15.215 -4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.667 13.994 -6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.606 15.349 -6.618 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.406 15.730 -7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.502 17.694 -6.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.829 17.725 -6.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.903 17.342 -5.395 1.00 0.00 H new ATOM 858 N CYS A 63 5.086 12.420 -3.902 1.00 0.00 N ATOM 859 CA CYS A 63 5.328 11.804 -2.601 1.00 0.00 C ATOM 860 C CYS A 63 6.241 12.780 -1.861 1.00 0.00 C ATOM 861 O CYS A 63 7.101 13.389 -2.498 1.00 0.00 O ATOM 862 CB CYS A 63 5.952 10.405 -2.781 1.00 0.00 C ATOM 863 SG CYS A 63 7.408 9.976 -1.784 1.00 0.00 S ATOM 0 H CYS A 63 5.911 12.904 -4.255 1.00 0.00 H new ATOM 0 HA CYS A 63 4.415 11.636 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.178 9.667 -2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.224 10.295 -3.831 1.00 0.00 H new ATOM 867 N HIS A 64 5.987 13.020 -0.570 1.00 0.00 N ATOM 868 CA HIS A 64 6.670 14.014 0.238 1.00 0.00 C ATOM 869 C HIS A 64 7.633 13.268 1.154 1.00 0.00 C ATOM 870 O HIS A 64 7.215 12.294 1.779 1.00 0.00 O ATOM 871 CB HIS A 64 5.641 14.786 1.078 1.00 0.00 C ATOM 872 CG HIS A 64 4.508 15.440 0.317 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.105 16.750 0.465 1.00 0.00 N ATOM 874 CD2 HIS A 64 3.562 14.812 -0.454 1.00 0.00 C ATOM 875 CE1 HIS A 64 2.959 16.904 -0.222 1.00 0.00 C ATOM 876 NE2 HIS A 64 2.593 15.753 -0.805 1.00 0.00 N ATOM 0 H HIS A 64 5.276 12.506 -0.050 1.00 0.00 H new ATOM 0 HA HIS A 64 7.208 14.725 -0.388 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.211 14.100 1.808 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.167 15.559 1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 64 3.567 13.770 -0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 64 2.408 17.830 -0.294 1.00 0.00 H new ATOM 0 HE2 HIS A 64 1.771 15.597 -1.388 1.00 0.00 H new