USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 44 SER OG : rot -126:sc= 1.09 USER MOD Set 1.2: A 47 THR OG1 : rot -93:sc= 1.32 USER MOD Set 2.1: A 26 SER OG : rot -44:sc= 0.00224 USER MOD Set 2.2: A 51 SER OG : rot 180:sc= -1.14! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 30:sc= -2.05! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.343 K(o=-0.34,f=-2.1!) USER MOD Single : A 29 LYS NZ :NH3+ -154:sc= -0.0729 (180deg=-0.344) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 68:sc= -5.89! USER MOD Single : A 33 ASN : amide:sc= -2.22 K(o=-2.2,f=-8.4!) USER MOD Single : A 34 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0344) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -3.55! C(o=-3.6!,f=-12!) USER MOD Single : A 45 ASN : amide:sc= -0.602 X(o=-0.6,f=-0.11) USER MOD Single : A 49 THR OG1 : rot 180:sc= -4.64! USER MOD Single : A 52 HIS : no HD1:sc= -1.54 X(o=-1.5,f=-1.4) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 5.356 4.977 -3.162 1.00 0.00 N ATOM 41 CA VAL A 6 6.078 4.604 -1.913 1.00 0.00 C ATOM 42 C VAL A 6 7.197 3.617 -2.252 1.00 0.00 C ATOM 43 O VAL A 6 7.248 3.074 -3.337 1.00 0.00 O ATOM 44 CB VAL A 6 5.098 3.952 -0.935 1.00 0.00 C ATOM 45 CG1 VAL A 6 3.973 4.932 -0.610 1.00 0.00 C ATOM 46 CG2 VAL A 6 4.508 2.691 -1.574 1.00 0.00 C ATOM 0 HA VAL A 6 6.506 5.496 -1.456 1.00 0.00 H new ATOM 0 HB VAL A 6 5.622 3.686 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.275 4.467 0.087 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.393 5.831 -0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.447 5.199 -1.527 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.809 2.224 -0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.984 2.959 -2.491 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.311 1.991 -1.806 1.00 0.00 H new ATOM 56 N ASP A 7 8.096 3.380 -1.336 1.00 0.00 N ATOM 57 CA ASP A 7 9.211 2.430 -1.615 1.00 0.00 C ATOM 58 C ASP A 7 8.837 1.033 -1.112 1.00 0.00 C ATOM 59 O ASP A 7 8.686 0.810 0.072 1.00 0.00 O ATOM 60 CB ASP A 7 10.479 2.904 -0.903 1.00 0.00 C ATOM 61 CG ASP A 7 11.705 2.286 -1.578 1.00 0.00 C ATOM 62 OD1 ASP A 7 11.595 1.912 -2.735 1.00 0.00 O ATOM 63 OD2 ASP A 7 12.733 2.198 -0.927 1.00 0.00 O ATOM 0 H ASP A 7 8.107 3.802 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 7 9.390 2.392 -2.690 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.542 3.992 -0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.447 2.618 0.148 1.00 0.00 H new ATOM 68 N CYS A 8 8.689 0.093 -2.004 1.00 0.00 N ATOM 69 CA CYS A 8 8.328 -1.289 -1.580 1.00 0.00 C ATOM 70 C CYS A 8 9.454 -2.252 -1.962 1.00 0.00 C ATOM 71 O CYS A 8 9.216 -3.389 -2.318 1.00 0.00 O ATOM 72 CB CYS A 8 7.034 -1.714 -2.276 1.00 0.00 C ATOM 73 SG CYS A 8 5.763 -0.456 -2.006 1.00 0.00 S ATOM 0 H CYS A 8 8.803 0.222 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 8 8.184 -1.311 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.209 -1.846 -3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.698 -2.675 -1.887 1.00 0.00 H new ATOM 78 N SER A 9 10.679 -1.809 -1.891 1.00 0.00 N ATOM 79 CA SER A 9 11.815 -2.702 -2.252 1.00 0.00 C ATOM 80 C SER A 9 12.280 -3.465 -1.008 1.00 0.00 C ATOM 81 O SER A 9 13.267 -4.171 -1.035 1.00 0.00 O ATOM 82 CB SER A 9 12.972 -1.864 -2.796 1.00 0.00 C ATOM 83 OG SER A 9 13.201 -2.206 -4.156 1.00 0.00 O ATOM 0 H SER A 9 10.942 -0.868 -1.599 1.00 0.00 H new ATOM 0 HA SER A 9 11.490 -3.410 -3.014 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.739 -0.803 -2.710 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.872 -2.041 -2.208 1.00 0.00 H new ATOM 0 HG SER A 9 13.941 -1.669 -4.508 1.00 0.00 H new ATOM 89 N GLU A 10 11.576 -3.328 0.083 1.00 0.00 N ATOM 90 CA GLU A 10 11.980 -4.045 1.326 1.00 0.00 C ATOM 91 C GLU A 10 10.767 -4.766 1.915 1.00 0.00 C ATOM 92 O GLU A 10 10.481 -4.661 3.092 1.00 0.00 O ATOM 93 CB GLU A 10 12.525 -3.042 2.350 1.00 0.00 C ATOM 94 CG GLU A 10 11.881 -1.672 2.126 1.00 0.00 C ATOM 95 CD GLU A 10 12.624 -0.934 1.010 1.00 0.00 C ATOM 96 OE1 GLU A 10 13.818 -1.147 0.879 1.00 0.00 O ATOM 97 OE2 GLU A 10 11.987 -0.169 0.304 1.00 0.00 O ATOM 0 H GLU A 10 10.739 -2.751 0.167 1.00 0.00 H new ATOM 0 HA GLU A 10 12.756 -4.772 1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.317 -3.391 3.361 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.608 -2.965 2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.831 -1.791 1.861 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.913 -1.089 3.046 1.00 0.00 H new ATOM 104 N TYR A 11 10.051 -5.499 1.106 1.00 0.00 N ATOM 105 CA TYR A 11 8.857 -6.227 1.620 1.00 0.00 C ATOM 106 C TYR A 11 8.983 -7.714 1.275 1.00 0.00 C ATOM 107 O TYR A 11 9.771 -8.087 0.429 1.00 0.00 O ATOM 108 CB TYR A 11 7.594 -5.651 0.981 1.00 0.00 C ATOM 109 CG TYR A 11 7.100 -4.490 1.810 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.715 -3.237 1.694 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.032 -4.666 2.700 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.261 -2.161 2.466 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.580 -3.590 3.471 1.00 0.00 C ATOM 114 CZ TYR A 11 6.194 -2.337 3.354 1.00 0.00 C ATOM 115 OH TYR A 11 5.749 -1.275 4.115 1.00 0.00 O ATOM 0 H TYR A 11 10.242 -5.625 0.112 1.00 0.00 H new ATOM 0 HA TYR A 11 8.794 -6.112 2.702 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.805 -5.322 -0.037 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.823 -6.419 0.915 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.539 -3.101 1.009 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.558 -5.632 2.791 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.735 -1.195 2.376 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.757 -3.726 4.157 1.00 0.00 H new ATOM 0 HH TYR A 11 5.903 -0.438 3.630 1.00 0.00 H new ATOM 125 N PRO A 12 8.206 -8.521 1.952 1.00 0.00 N ATOM 126 CA PRO A 12 7.253 -8.054 2.977 1.00 0.00 C ATOM 127 C PRO A 12 7.988 -7.677 4.264 1.00 0.00 C ATOM 128 O PRO A 12 9.151 -7.984 4.444 1.00 0.00 O ATOM 129 CB PRO A 12 6.342 -9.264 3.199 1.00 0.00 C ATOM 130 CG PRO A 12 7.141 -10.502 2.729 1.00 0.00 C ATOM 131 CD PRO A 12 8.219 -9.984 1.760 1.00 0.00 C ATOM 0 HA PRO A 12 6.703 -7.163 2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.066 -9.355 4.250 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.416 -9.162 2.634 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.595 -11.015 3.577 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.488 -11.221 2.234 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.197 -10.407 1.989 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.990 -10.252 0.729 1.00 0.00 H new ATOM 139 N LYS A 13 7.318 -7.007 5.162 1.00 0.00 N ATOM 140 CA LYS A 13 7.976 -6.606 6.435 1.00 0.00 C ATOM 141 C LYS A 13 7.553 -7.559 7.555 1.00 0.00 C ATOM 142 O LYS A 13 6.453 -8.075 7.546 1.00 0.00 O ATOM 143 CB LYS A 13 7.556 -5.181 6.801 1.00 0.00 C ATOM 144 CG LYS A 13 7.675 -4.279 5.571 1.00 0.00 C ATOM 145 CD LYS A 13 9.126 -3.826 5.411 1.00 0.00 C ATOM 146 CE LYS A 13 9.533 -2.978 6.618 1.00 0.00 C ATOM 147 NZ LYS A 13 10.844 -2.323 6.347 1.00 0.00 N ATOM 0 H LYS A 13 6.344 -6.721 5.068 1.00 0.00 H new ATOM 0 HA LYS A 13 9.058 -6.649 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.530 -5.177 7.170 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.185 -4.801 7.606 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.350 -4.816 4.680 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.022 -3.413 5.677 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.781 -4.693 5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.239 -3.249 4.493 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.772 -2.224 6.819 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.604 -3.604 7.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.120 -1.747 7.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.567 -3.051 6.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.761 -1.714 5.508 1.00 0.00 H new ATOM 161 N PRO A 14 8.443 -7.755 8.494 1.00 0.00 N ATOM 162 CA PRO A 14 8.197 -8.632 9.649 1.00 0.00 C ATOM 163 C PRO A 14 7.325 -7.906 10.678 1.00 0.00 C ATOM 164 O PRO A 14 6.860 -8.490 11.638 1.00 0.00 O ATOM 165 CB PRO A 14 9.598 -8.894 10.207 1.00 0.00 C ATOM 166 CG PRO A 14 10.490 -7.730 9.711 1.00 0.00 C ATOM 167 CD PRO A 14 9.779 -7.121 8.487 1.00 0.00 C ATOM 0 HA PRO A 14 7.672 -9.552 9.392 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.581 -8.934 11.296 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.982 -9.853 9.859 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.623 -6.983 10.494 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.483 -8.090 9.443 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.706 -6.036 8.567 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.318 -7.337 7.565 1.00 0.00 H new ATOM 175 N ALA A 15 7.105 -6.635 10.480 1.00 0.00 N ATOM 176 CA ALA A 15 6.267 -5.858 11.435 1.00 0.00 C ATOM 177 C ALA A 15 5.847 -4.546 10.772 1.00 0.00 C ATOM 178 O ALA A 15 6.541 -4.021 9.924 1.00 0.00 O ATOM 179 CB ALA A 15 7.077 -5.557 12.698 1.00 0.00 C ATOM 0 H ALA A 15 7.472 -6.099 9.693 1.00 0.00 H new ATOM 0 HA ALA A 15 5.383 -6.435 11.705 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.463 -4.988 13.397 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.385 -6.493 13.164 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.960 -4.975 12.434 1.00 0.00 H new ATOM 185 N CYS A 16 4.716 -4.012 11.143 1.00 0.00 N ATOM 186 CA CYS A 16 4.266 -2.739 10.519 1.00 0.00 C ATOM 187 C CYS A 16 3.656 -1.823 11.580 1.00 0.00 C ATOM 188 O CYS A 16 3.031 -2.271 12.519 1.00 0.00 O ATOM 189 CB CYS A 16 3.225 -3.042 9.440 1.00 0.00 C ATOM 190 SG CYS A 16 4.075 -3.505 7.914 1.00 0.00 S ATOM 0 H CYS A 16 4.088 -4.400 11.847 1.00 0.00 H new ATOM 0 HA CYS A 16 5.123 -2.238 10.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.570 -3.850 9.766 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.595 -2.169 9.270 1.00 0.00 H new ATOM 195 N THR A 17 3.837 -0.540 11.433 1.00 0.00 N ATOM 196 CA THR A 17 3.274 0.416 12.427 1.00 0.00 C ATOM 197 C THR A 17 1.752 0.473 12.275 1.00 0.00 C ATOM 198 O THR A 17 1.204 0.087 11.263 1.00 0.00 O ATOM 199 CB THR A 17 3.856 1.813 12.185 1.00 0.00 C ATOM 200 OG1 THR A 17 4.709 1.786 11.049 1.00 0.00 O ATOM 201 CG2 THR A 17 4.655 2.252 13.414 1.00 0.00 C ATOM 0 H THR A 17 4.352 -0.111 10.664 1.00 0.00 H new ATOM 0 HA THR A 17 3.531 0.082 13.432 1.00 0.00 H new ATOM 0 HB THR A 17 3.043 2.517 12.008 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.078 2.681 10.896 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.069 3.246 13.243 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.999 2.277 14.284 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.466 1.546 13.592 1.00 0.00 H new ATOM 209 N MET A 18 1.065 0.959 13.274 1.00 0.00 N ATOM 210 CA MET A 18 -0.419 1.048 13.184 1.00 0.00 C ATOM 211 C MET A 18 -0.810 2.402 12.589 1.00 0.00 C ATOM 212 O MET A 18 -1.900 2.893 12.799 1.00 0.00 O ATOM 213 CB MET A 18 -1.026 0.916 14.583 1.00 0.00 C ATOM 214 CG MET A 18 -1.691 -0.453 14.728 1.00 0.00 C ATOM 215 SD MET A 18 -1.204 -1.196 16.304 1.00 0.00 S ATOM 216 CE MET A 18 -2.671 -2.234 16.528 1.00 0.00 C ATOM 0 H MET A 18 1.468 1.298 14.148 1.00 0.00 H new ATOM 0 HA MET A 18 -0.793 0.245 12.548 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.251 1.036 15.339 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.758 1.706 14.748 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.775 -0.349 14.682 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.398 -1.101 13.902 1.00 0.00 H new ATOM 0 HE1 MET A 18 -2.582 -2.794 17.459 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.560 -1.604 16.567 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.755 -2.930 15.693 1.00 0.00 H new ATOM 226 N GLU A 19 0.077 3.011 11.849 1.00 0.00 N ATOM 227 CA GLU A 19 -0.238 4.335 11.244 1.00 0.00 C ATOM 228 C GLU A 19 -1.576 4.260 10.508 1.00 0.00 C ATOM 229 O GLU A 19 -1.972 3.220 10.021 1.00 0.00 O ATOM 230 CB GLU A 19 0.869 4.718 10.256 1.00 0.00 C ATOM 231 CG GLU A 19 0.409 5.900 9.397 1.00 0.00 C ATOM 232 CD GLU A 19 0.291 7.151 10.270 1.00 0.00 C ATOM 233 OE1 GLU A 19 0.743 7.103 11.402 1.00 0.00 O ATOM 234 OE2 GLU A 19 -0.249 8.135 9.793 1.00 0.00 O ATOM 0 H GLU A 19 1.006 2.648 11.638 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.302 5.087 12.031 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.778 4.981 10.797 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.112 3.867 9.620 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.119 6.074 8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.552 5.675 8.934 1.00 0.00 H new ATOM 241 N TYR A 20 -2.269 5.362 10.417 1.00 0.00 N ATOM 242 CA TYR A 20 -3.577 5.364 9.705 1.00 0.00 C ATOM 243 C TYR A 20 -3.419 6.065 8.362 1.00 0.00 C ATOM 244 O TYR A 20 -3.615 7.257 8.237 1.00 0.00 O ATOM 245 CB TYR A 20 -4.609 6.115 10.523 1.00 0.00 C ATOM 246 CG TYR A 20 -5.956 5.447 10.385 1.00 0.00 C ATOM 247 CD1 TYR A 20 -6.501 5.227 9.116 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.660 5.050 11.528 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.751 4.607 8.988 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.909 4.432 11.402 1.00 0.00 C ATOM 251 CZ TYR A 20 -8.455 4.210 10.132 1.00 0.00 C ATOM 252 OH TYR A 20 -9.686 3.598 10.007 1.00 0.00 O ATOM 0 H TYR A 20 -1.985 6.261 10.805 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.902 4.334 9.558 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.310 6.137 11.571 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.670 7.150 10.187 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.958 5.535 8.235 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.239 5.221 12.508 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.171 4.435 8.008 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.452 4.126 12.284 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.038 3.386 10.897 1.00 0.00 H new ATOM 262 N ARG A 21 -3.070 5.326 7.366 1.00 0.00 N ATOM 263 CA ARG A 21 -2.895 5.917 6.012 1.00 0.00 C ATOM 264 C ARG A 21 -3.635 5.051 4.988 1.00 0.00 C ATOM 265 O ARG A 21 -3.127 4.037 4.555 1.00 0.00 O ATOM 266 CB ARG A 21 -1.404 5.960 5.665 1.00 0.00 C ATOM 267 CG ARG A 21 -1.112 7.196 4.811 1.00 0.00 C ATOM 268 CD ARG A 21 0.392 7.478 4.811 1.00 0.00 C ATOM 269 NE ARG A 21 0.645 8.837 5.367 1.00 0.00 N ATOM 270 CZ ARG A 21 1.723 9.491 5.026 1.00 0.00 C ATOM 271 NH1 ARG A 21 2.870 8.873 4.965 1.00 0.00 N ATOM 272 NH2 ARG A 21 1.653 10.764 4.749 1.00 0.00 N ATOM 0 H ARG A 21 -2.894 4.323 7.424 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.299 6.929 5.996 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.808 5.987 6.577 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.120 5.057 5.125 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.462 7.036 3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.653 8.057 5.203 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.913 6.728 5.406 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.785 7.410 3.797 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.023 9.256 6.014 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.926 7.878 5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.711 9.384 4.699 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.757 11.248 4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.495 11.275 4.483 1.00 0.00 H new ATOM 286 N PRO A 22 -4.819 5.470 4.629 1.00 0.00 N ATOM 287 CA PRO A 22 -5.649 4.740 3.659 1.00 0.00 C ATOM 288 C PRO A 22 -5.129 4.967 2.240 1.00 0.00 C ATOM 289 O PRO A 22 -5.169 6.065 1.721 1.00 0.00 O ATOM 290 CB PRO A 22 -7.042 5.347 3.842 1.00 0.00 C ATOM 291 CG PRO A 22 -6.825 6.741 4.478 1.00 0.00 C ATOM 292 CD PRO A 22 -5.438 6.706 5.148 1.00 0.00 C ATOM 0 HA PRO A 22 -5.643 3.661 3.814 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.559 5.431 2.886 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.659 4.718 4.483 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.870 7.524 3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.603 6.959 5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.848 7.586 4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.521 6.685 6.235 1.00 0.00 H new ATOM 300 N LEU A 23 -4.634 3.937 1.609 1.00 0.00 N ATOM 301 CA LEU A 23 -4.107 4.098 0.224 1.00 0.00 C ATOM 302 C LEU A 23 -5.028 3.379 -0.761 1.00 0.00 C ATOM 303 O LEU A 23 -5.294 2.202 -0.632 1.00 0.00 O ATOM 304 CB LEU A 23 -2.701 3.497 0.140 1.00 0.00 C ATOM 305 CG LEU A 23 -1.777 4.216 1.128 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.322 3.870 0.811 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.975 5.729 1.011 1.00 0.00 C ATOM 0 H LEU A 23 -4.572 2.993 1.991 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.065 5.158 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.735 2.432 0.368 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.313 3.594 -0.874 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.016 3.896 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.335 4.382 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.177 2.793 0.897 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.085 4.188 -0.204 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.316 6.238 1.715 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.739 6.050 -0.004 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.011 5.979 1.238 1.00 0.00 H new ATOM 319 N CYS A 24 -5.519 4.078 -1.746 1.00 0.00 N ATOM 320 CA CYS A 24 -6.426 3.430 -2.733 1.00 0.00 C ATOM 321 C CYS A 24 -5.600 2.838 -3.874 1.00 0.00 C ATOM 322 O CYS A 24 -5.322 3.503 -4.852 1.00 0.00 O ATOM 323 CB CYS A 24 -7.386 4.471 -3.304 1.00 0.00 C ATOM 324 SG CYS A 24 -8.579 3.656 -4.395 1.00 0.00 S ATOM 0 H CYS A 24 -5.332 5.067 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.990 2.640 -2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.907 4.983 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.831 5.229 -3.856 1.00 0.00 H new ATOM 329 N GLY A 25 -5.209 1.597 -3.761 1.00 0.00 N ATOM 330 CA GLY A 25 -4.404 0.967 -4.845 1.00 0.00 C ATOM 331 C GLY A 25 -5.058 1.251 -6.198 1.00 0.00 C ATOM 332 O GLY A 25 -6.258 1.429 -6.293 1.00 0.00 O ATOM 0 H GLY A 25 -5.413 0.993 -2.965 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.387 1.359 -4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.334 -0.108 -4.682 1.00 0.00 H new ATOM 336 N SER A 26 -4.278 1.287 -7.249 1.00 0.00 N ATOM 337 CA SER A 26 -4.848 1.559 -8.601 1.00 0.00 C ATOM 338 C SER A 26 -5.962 0.558 -8.919 1.00 0.00 C ATOM 339 O SER A 26 -6.735 0.751 -9.837 1.00 0.00 O ATOM 340 CB SER A 26 -3.744 1.441 -9.649 1.00 0.00 C ATOM 341 OG SER A 26 -4.129 2.151 -10.818 1.00 0.00 O ATOM 0 H SER A 26 -3.269 1.139 -7.227 1.00 0.00 H new ATOM 0 HA SER A 26 -5.264 2.566 -8.614 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.810 1.843 -9.257 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.565 0.393 -9.889 1.00 0.00 H new ATOM 0 HG SER A 26 -5.067 1.956 -11.025 1.00 0.00 H new ATOM 347 N ASP A 27 -6.053 -0.509 -8.175 1.00 0.00 N ATOM 348 CA ASP A 27 -7.120 -1.513 -8.444 1.00 0.00 C ATOM 349 C ASP A 27 -8.398 -1.114 -7.701 1.00 0.00 C ATOM 350 O ASP A 27 -9.259 -1.934 -7.444 1.00 0.00 O ATOM 351 CB ASP A 27 -6.657 -2.889 -7.962 1.00 0.00 C ATOM 352 CG ASP A 27 -6.546 -2.885 -6.436 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.399 -1.812 -5.874 1.00 0.00 O ATOM 354 OD2 ASP A 27 -6.609 -3.957 -5.855 1.00 0.00 O ATOM 0 H ASP A 27 -5.436 -0.729 -7.393 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.321 -1.551 -9.515 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.362 -3.655 -8.284 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.693 -3.136 -8.407 1.00 0.00 H new ATOM 359 N ASN A 28 -8.529 0.138 -7.350 1.00 0.00 N ATOM 360 CA ASN A 28 -9.748 0.585 -6.622 1.00 0.00 C ATOM 361 C ASN A 28 -9.840 -0.160 -5.290 1.00 0.00 C ATOM 362 O ASN A 28 -10.914 -0.491 -4.825 1.00 0.00 O ATOM 363 CB ASN A 28 -10.986 0.283 -7.470 1.00 0.00 C ATOM 364 CG ASN A 28 -11.781 1.572 -7.697 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.233 2.655 -7.638 1.00 0.00 O ATOM 366 ND2 ASN A 28 -13.058 1.499 -7.959 1.00 0.00 N ATOM 0 H ASN A 28 -7.843 0.869 -7.537 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.694 1.657 -6.435 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.688 -0.145 -8.427 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.610 -0.458 -6.970 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.596 2.351 -8.114 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.517 0.590 -8.008 1.00 0.00 H new ATOM 373 N LYS A 29 -8.722 -0.428 -4.673 1.00 0.00 N ATOM 374 CA LYS A 29 -8.742 -1.153 -3.372 1.00 0.00 C ATOM 375 C LYS A 29 -8.286 -0.209 -2.257 1.00 0.00 C ATOM 376 O LYS A 29 -7.409 0.607 -2.448 1.00 0.00 O ATOM 377 CB LYS A 29 -7.795 -2.352 -3.449 1.00 0.00 C ATOM 378 CG LYS A 29 -8.159 -3.360 -2.360 1.00 0.00 C ATOM 379 CD LYS A 29 -8.678 -4.647 -3.007 1.00 0.00 C ATOM 380 CE LYS A 29 -8.032 -5.859 -2.329 1.00 0.00 C ATOM 381 NZ LYS A 29 -6.581 -5.903 -2.667 1.00 0.00 N ATOM 0 H LYS A 29 -7.795 -0.176 -5.014 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.753 -1.501 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.864 -2.821 -4.431 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.763 -2.023 -3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.286 -3.577 -1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.919 -2.940 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.763 -4.701 -2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.449 -4.648 -4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.163 -5.797 -1.249 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.521 -6.776 -2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.240 -6.884 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.439 -5.546 -3.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.050 -5.310 -1.997 1.00 0.00 H new ATOM 395 N THR A 30 -8.871 -0.310 -1.096 1.00 0.00 N ATOM 396 CA THR A 30 -8.461 0.589 0.020 1.00 0.00 C ATOM 397 C THR A 30 -7.417 -0.121 0.888 1.00 0.00 C ATOM 398 O THR A 30 -7.528 -1.296 1.179 1.00 0.00 O ATOM 399 CB THR A 30 -9.684 0.949 0.866 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.569 1.751 0.094 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.237 1.730 2.103 1.00 0.00 C ATOM 0 H THR A 30 -9.613 -0.973 -0.872 1.00 0.00 H new ATOM 0 HA THR A 30 -8.029 1.503 -0.388 1.00 0.00 H new ATOM 0 HB THR A 30 -10.194 0.037 1.178 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.355 1.982 0.632 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.108 1.987 2.706 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.555 1.118 2.693 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.729 2.643 1.793 1.00 0.00 H new ATOM 409 N TYR A 31 -6.395 0.585 1.288 1.00 0.00 N ATOM 410 CA TYR A 31 -5.329 -0.028 2.117 1.00 0.00 C ATOM 411 C TYR A 31 -5.304 0.630 3.494 1.00 0.00 C ATOM 412 O TYR A 31 -5.933 1.642 3.718 1.00 0.00 O ATOM 413 CB TYR A 31 -3.993 0.209 1.430 1.00 0.00 C ATOM 414 CG TYR A 31 -4.023 -0.377 0.040 1.00 0.00 C ATOM 415 CD1 TYR A 31 -4.897 -1.428 -0.265 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.175 0.135 -0.945 1.00 0.00 C ATOM 417 CE1 TYR A 31 -4.918 -1.966 -1.558 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.196 -0.401 -2.239 1.00 0.00 C ATOM 419 CZ TYR A 31 -4.068 -1.453 -2.544 1.00 0.00 C ATOM 420 OH TYR A 31 -4.090 -1.984 -3.817 1.00 0.00 O ATOM 0 H TYR A 31 -6.255 1.572 1.071 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.517 -1.095 2.233 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.784 1.278 1.380 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.190 -0.246 2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.554 -1.823 0.496 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.502 0.946 -0.708 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.591 -2.777 -1.794 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.541 -0.003 -3.000 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.942 -1.764 -4.249 1.00 0.00 H new ATOM 430 N GLY A 32 -4.568 0.068 4.411 1.00 0.00 N ATOM 431 CA GLY A 32 -4.488 0.663 5.772 1.00 0.00 C ATOM 432 C GLY A 32 -3.235 1.531 5.863 1.00 0.00 C ATOM 433 O GLY A 32 -3.119 2.383 6.722 1.00 0.00 O ATOM 0 H GLY A 32 -4.017 -0.780 4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.376 1.262 5.974 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.456 -0.124 6.526 1.00 0.00 H new ATOM 437 N ASN A 33 -2.296 1.322 4.980 1.00 0.00 N ATOM 438 CA ASN A 33 -1.047 2.136 5.007 1.00 0.00 C ATOM 439 C ASN A 33 -0.056 1.592 3.978 1.00 0.00 C ATOM 440 O ASN A 33 -0.246 0.536 3.409 1.00 0.00 O ATOM 441 CB ASN A 33 -0.420 2.079 6.405 1.00 0.00 C ATOM 442 CG ASN A 33 -0.187 0.622 6.808 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.347 -0.275 6.007 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.186 0.348 8.027 1.00 0.00 N ATOM 0 H ASN A 33 -2.340 0.621 4.240 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.289 3.171 4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.524 2.624 6.413 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.075 2.566 7.128 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.343 -0.620 8.307 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.321 1.102 8.701 1.00 0.00 H new ATOM 451 N LYS A 34 1.000 2.317 3.735 1.00 0.00 N ATOM 452 CA LYS A 34 2.018 1.870 2.744 1.00 0.00 C ATOM 453 C LYS A 34 2.481 0.448 3.070 1.00 0.00 C ATOM 454 O LYS A 34 3.057 -0.225 2.242 1.00 0.00 O ATOM 455 CB LYS A 34 3.219 2.816 2.789 1.00 0.00 C ATOM 456 CG LYS A 34 3.832 2.795 4.191 1.00 0.00 C ATOM 457 CD LYS A 34 4.825 3.952 4.331 1.00 0.00 C ATOM 458 CE LYS A 34 4.443 4.808 5.539 1.00 0.00 C ATOM 459 NZ LYS A 34 4.672 4.035 6.792 1.00 0.00 N ATOM 0 H LYS A 34 1.203 3.209 4.185 1.00 0.00 H new ATOM 0 HA LYS A 34 1.575 1.881 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.962 2.513 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.908 3.828 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.048 2.881 4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.337 1.845 4.364 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.837 3.565 4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.822 4.559 3.426 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.035 5.723 5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.397 5.106 5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.609 4.674 7.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.951 3.291 6.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.616 3.600 6.764 1.00 0.00 H new ATOM 473 N CYS A 35 2.237 -0.021 4.263 1.00 0.00 N ATOM 474 CA CYS A 35 2.667 -1.401 4.613 1.00 0.00 C ATOM 475 C CYS A 35 1.769 -2.395 3.880 1.00 0.00 C ATOM 476 O CYS A 35 2.223 -3.392 3.354 1.00 0.00 O ATOM 477 CB CYS A 35 2.536 -1.611 6.124 1.00 0.00 C ATOM 478 SG CYS A 35 2.636 -3.381 6.506 1.00 0.00 S ATOM 0 H CYS A 35 1.761 0.490 5.006 1.00 0.00 H new ATOM 0 HA CYS A 35 3.706 -1.552 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.326 -1.071 6.646 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.587 -1.206 6.476 1.00 0.00 H new ATOM 483 N ASN A 36 0.496 -2.129 3.851 1.00 0.00 N ATOM 484 CA ASN A 36 -0.439 -3.039 3.169 1.00 0.00 C ATOM 485 C ASN A 36 -0.383 -2.783 1.661 1.00 0.00 C ATOM 486 O ASN A 36 -0.864 -3.569 0.868 1.00 0.00 O ATOM 487 CB ASN A 36 -1.837 -2.758 3.708 1.00 0.00 C ATOM 488 CG ASN A 36 -2.319 -3.963 4.515 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.272 -4.618 4.144 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.691 -4.283 5.616 1.00 0.00 N ATOM 0 H ASN A 36 0.066 -1.309 4.278 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.175 -4.081 3.350 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.825 -1.867 4.336 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.523 -2.559 2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.001 -5.084 6.166 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.891 -3.731 5.925 1.00 0.00 H new ATOM 497 N PHE A 37 0.218 -1.696 1.259 1.00 0.00 N ATOM 498 CA PHE A 37 0.326 -1.396 -0.196 1.00 0.00 C ATOM 499 C PHE A 37 1.530 -2.147 -0.768 1.00 0.00 C ATOM 500 O PHE A 37 1.455 -2.755 -1.818 1.00 0.00 O ATOM 501 CB PHE A 37 0.529 0.108 -0.404 1.00 0.00 C ATOM 502 CG PHE A 37 0.639 0.393 -1.885 1.00 0.00 C ATOM 503 CD1 PHE A 37 1.799 0.028 -2.580 1.00 0.00 C ATOM 504 CD2 PHE A 37 -0.417 1.013 -2.567 1.00 0.00 C ATOM 505 CE1 PHE A 37 1.903 0.283 -3.952 1.00 0.00 C ATOM 506 CE2 PHE A 37 -0.311 1.268 -3.940 1.00 0.00 C ATOM 507 CZ PHE A 37 0.848 0.902 -4.632 1.00 0.00 C ATOM 0 H PHE A 37 0.639 -1.002 1.877 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.588 -1.709 -0.700 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.306 0.663 0.025 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.430 0.440 0.111 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.614 -0.451 -2.057 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.313 1.294 -2.033 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.798 0.002 -4.487 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.124 1.747 -4.465 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.929 1.097 -5.691 1.00 0.00 H new ATOM 517 N CYS A 38 2.637 -2.107 -0.080 1.00 0.00 N ATOM 518 CA CYS A 38 3.850 -2.814 -0.570 1.00 0.00 C ATOM 519 C CYS A 38 3.659 -4.320 -0.399 1.00 0.00 C ATOM 520 O CYS A 38 4.125 -5.111 -1.194 1.00 0.00 O ATOM 521 CB CYS A 38 5.068 -2.360 0.238 1.00 0.00 C ATOM 522 SG CYS A 38 5.346 -0.592 -0.033 1.00 0.00 S ATOM 0 H CYS A 38 2.753 -1.612 0.804 1.00 0.00 H new ATOM 0 HA CYS A 38 4.007 -2.582 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.908 -2.556 1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.949 -2.928 -0.062 1.00 0.00 H new ATOM 527 N ASN A 39 2.964 -4.722 0.630 1.00 0.00 N ATOM 528 CA ASN A 39 2.732 -6.176 0.843 1.00 0.00 C ATOM 529 C ASN A 39 1.720 -6.654 -0.187 1.00 0.00 C ATOM 530 O ASN A 39 1.898 -7.674 -0.822 1.00 0.00 O ATOM 531 CB ASN A 39 2.191 -6.417 2.255 1.00 0.00 C ATOM 532 CG ASN A 39 3.339 -6.811 3.185 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.329 -7.363 2.748 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.249 -6.548 4.461 1.00 0.00 N ATOM 0 H ASN A 39 2.548 -4.107 1.330 1.00 0.00 H new ATOM 0 HA ASN A 39 3.668 -6.724 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.702 -5.516 2.626 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.438 -7.205 2.237 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.010 -6.806 5.090 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.418 -6.085 4.829 1.00 0.00 H new ATOM 541 N ALA A 40 0.672 -5.907 -0.383 1.00 0.00 N ATOM 542 CA ALA A 40 -0.329 -6.307 -1.403 1.00 0.00 C ATOM 543 C ALA A 40 0.397 -6.374 -2.742 1.00 0.00 C ATOM 544 O ALA A 40 0.006 -7.079 -3.648 1.00 0.00 O ATOM 545 CB ALA A 40 -1.449 -5.266 -1.473 1.00 0.00 C ATOM 0 H ALA A 40 0.467 -5.042 0.117 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.774 -7.270 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.179 -5.567 -2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.937 -5.191 -0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.029 -4.297 -1.744 1.00 0.00 H new ATOM 551 N VAL A 41 1.471 -5.639 -2.854 1.00 0.00 N ATOM 552 CA VAL A 41 2.260 -5.644 -4.113 1.00 0.00 C ATOM 553 C VAL A 41 3.129 -6.903 -4.155 1.00 0.00 C ATOM 554 O VAL A 41 3.379 -7.462 -5.205 1.00 0.00 O ATOM 555 CB VAL A 41 3.153 -4.401 -4.160 1.00 0.00 C ATOM 556 CG1 VAL A 41 4.153 -4.529 -5.309 1.00 0.00 C ATOM 557 CG2 VAL A 41 2.287 -3.159 -4.376 1.00 0.00 C ATOM 0 H VAL A 41 1.836 -5.032 -2.120 1.00 0.00 H new ATOM 0 HA VAL A 41 1.587 -5.636 -4.970 1.00 0.00 H new ATOM 0 HB VAL A 41 3.694 -4.310 -3.218 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.787 -3.643 -5.340 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.772 -5.413 -5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.614 -4.622 -6.252 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.922 -2.274 -4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.745 -3.253 -5.317 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.576 -3.064 -3.556 1.00 0.00 H new ATOM 567 N VAL A 42 3.590 -7.359 -3.018 1.00 0.00 N ATOM 568 CA VAL A 42 4.438 -8.585 -3.001 1.00 0.00 C ATOM 569 C VAL A 42 3.539 -9.825 -2.958 1.00 0.00 C ATOM 570 O VAL A 42 3.995 -10.940 -3.119 1.00 0.00 O ATOM 571 CB VAL A 42 5.342 -8.566 -1.769 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.146 -9.868 -1.704 1.00 0.00 C ATOM 573 CG2 VAL A 42 6.304 -7.381 -1.864 1.00 0.00 C ATOM 0 H VAL A 42 3.416 -6.937 -2.106 1.00 0.00 H new ATOM 0 HA VAL A 42 5.054 -8.613 -3.900 1.00 0.00 H new ATOM 0 HB VAL A 42 4.731 -8.471 -0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.791 -9.854 -0.825 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.463 -10.715 -1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.758 -9.963 -2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.950 -7.365 -0.986 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.914 -7.479 -2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.734 -6.453 -1.912 1.00 0.00 H new ATOM 583 N GLU A 43 2.264 -9.637 -2.747 1.00 0.00 N ATOM 584 CA GLU A 43 1.335 -10.799 -2.697 1.00 0.00 C ATOM 585 C GLU A 43 0.693 -10.984 -4.074 1.00 0.00 C ATOM 586 O GLU A 43 0.327 -12.077 -4.458 1.00 0.00 O ATOM 587 CB GLU A 43 0.243 -10.540 -1.655 1.00 0.00 C ATOM 588 CG GLU A 43 0.853 -10.583 -0.252 1.00 0.00 C ATOM 589 CD GLU A 43 0.514 -11.918 0.414 1.00 0.00 C ATOM 590 OE1 GLU A 43 -0.607 -12.059 0.877 1.00 0.00 O ATOM 591 OE2 GLU A 43 1.379 -12.776 0.452 1.00 0.00 O ATOM 0 H GLU A 43 1.826 -8.726 -2.607 1.00 0.00 H new ATOM 0 HA GLU A 43 1.887 -11.698 -2.423 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.220 -9.569 -1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.544 -11.289 -1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.934 -10.458 -0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.469 -9.758 0.348 1.00 0.00 H new ATOM 598 N SER A 44 0.557 -9.923 -4.822 1.00 0.00 N ATOM 599 CA SER A 44 -0.057 -10.037 -6.174 1.00 0.00 C ATOM 600 C SER A 44 1.045 -10.251 -7.215 1.00 0.00 C ATOM 601 O SER A 44 0.823 -10.124 -8.403 1.00 0.00 O ATOM 602 CB SER A 44 -0.822 -8.754 -6.495 1.00 0.00 C ATOM 603 OG SER A 44 -1.931 -9.064 -7.327 1.00 0.00 O ATOM 0 H SER A 44 0.845 -8.982 -4.554 1.00 0.00 H new ATOM 0 HA SER A 44 -0.745 -10.883 -6.193 1.00 0.00 H new ATOM 0 HB2 SER A 44 -1.164 -8.281 -5.574 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.166 -8.041 -6.995 1.00 0.00 H new ATOM 0 HG SER A 44 -1.898 -8.512 -8.136 1.00 0.00 H new ATOM 609 N ASN A 45 2.229 -10.579 -6.776 1.00 0.00 N ATOM 610 CA ASN A 45 3.346 -10.806 -7.736 1.00 0.00 C ATOM 611 C ASN A 45 3.856 -9.462 -8.263 1.00 0.00 C ATOM 612 O ASN A 45 4.775 -9.407 -9.057 1.00 0.00 O ATOM 613 CB ASN A 45 2.845 -11.654 -8.906 1.00 0.00 C ATOM 614 CG ASN A 45 4.014 -12.436 -9.508 1.00 0.00 C ATOM 615 OD1 ASN A 45 4.179 -12.473 -10.710 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.835 -13.067 -8.715 1.00 0.00 N ATOM 0 H ASN A 45 2.471 -10.700 -5.793 1.00 0.00 H new ATOM 0 HA ASN A 45 4.159 -11.325 -7.228 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.071 -12.342 -8.565 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.392 -11.015 -9.664 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.617 -13.593 -9.105 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.695 -13.035 -7.705 1.00 0.00 H new ATOM 623 N GLY A 46 3.271 -8.378 -7.832 1.00 0.00 N ATOM 624 CA GLY A 46 3.730 -7.046 -8.316 1.00 0.00 C ATOM 625 C GLY A 46 2.661 -6.431 -9.220 1.00 0.00 C ATOM 626 O GLY A 46 2.926 -5.525 -9.985 1.00 0.00 O ATOM 0 H GLY A 46 2.497 -8.357 -7.168 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.926 -6.388 -7.469 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.667 -7.150 -8.863 1.00 0.00 H new ATOM 630 N THR A 47 1.452 -6.917 -9.139 1.00 0.00 N ATOM 631 CA THR A 47 0.368 -6.357 -9.996 1.00 0.00 C ATOM 632 C THR A 47 -0.497 -5.410 -9.162 1.00 0.00 C ATOM 633 O THR A 47 -1.709 -5.417 -9.254 1.00 0.00 O ATOM 634 CB THR A 47 -0.497 -7.502 -10.529 1.00 0.00 C ATOM 635 OG1 THR A 47 -1.152 -8.142 -9.443 1.00 0.00 O ATOM 636 CG2 THR A 47 0.385 -8.511 -11.262 1.00 0.00 C ATOM 0 H THR A 47 1.169 -7.675 -8.518 1.00 0.00 H new ATOM 0 HA THR A 47 0.805 -5.811 -10.832 1.00 0.00 H new ATOM 0 HB THR A 47 -1.241 -7.106 -11.220 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.609 -8.897 -9.132 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.232 -9.326 -11.641 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.887 -8.018 -12.095 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.130 -8.910 -10.574 1.00 0.00 H new ATOM 644 N LEU A 48 0.117 -4.595 -8.348 1.00 0.00 N ATOM 645 CA LEU A 48 -0.668 -3.649 -7.507 1.00 0.00 C ATOM 646 C LEU A 48 0.000 -2.273 -7.517 1.00 0.00 C ATOM 647 O LEU A 48 1.086 -2.092 -7.002 1.00 0.00 O ATOM 648 CB LEU A 48 -0.725 -4.178 -6.072 1.00 0.00 C ATOM 649 CG LEU A 48 -1.780 -3.400 -5.284 1.00 0.00 C ATOM 650 CD1 LEU A 48 -2.890 -4.352 -4.841 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.130 -2.765 -4.052 1.00 0.00 C ATOM 0 H LEU A 48 1.129 -4.544 -8.229 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.678 -3.560 -7.907 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.967 -5.241 -6.074 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.250 -4.074 -5.596 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.203 -2.619 -5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.642 -3.798 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.353 -4.805 -5.718 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.468 -5.134 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.881 -2.210 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.707 -3.546 -3.420 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.338 -2.086 -4.368 1.00 0.00 H new ATOM 663 N THR A 49 -0.646 -1.300 -8.100 1.00 0.00 N ATOM 664 CA THR A 49 -0.062 0.069 -8.148 1.00 0.00 C ATOM 665 C THR A 49 -0.865 0.991 -7.226 1.00 0.00 C ATOM 666 O THR A 49 -1.515 0.542 -6.300 1.00 0.00 O ATOM 667 CB THR A 49 -0.110 0.585 -9.592 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.432 0.465 -10.092 1.00 0.00 O ATOM 669 CG2 THR A 49 0.838 -0.241 -10.460 1.00 0.00 C ATOM 0 H THR A 49 -1.558 -1.396 -8.547 1.00 0.00 H new ATOM 0 HA THR A 49 0.975 0.048 -7.812 1.00 0.00 H new ATOM 0 HB THR A 49 0.195 1.631 -9.614 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.464 0.796 -11.014 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.804 0.125 -11.486 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.854 -0.151 -10.076 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.533 -1.287 -10.438 1.00 0.00 H new ATOM 677 N LEU A 50 -0.822 2.272 -7.459 1.00 0.00 N ATOM 678 CA LEU A 50 -1.575 3.219 -6.590 1.00 0.00 C ATOM 679 C LEU A 50 -2.639 3.936 -7.429 1.00 0.00 C ATOM 680 O LEU A 50 -2.520 4.056 -8.633 1.00 0.00 O ATOM 681 CB LEU A 50 -0.574 4.216 -5.950 1.00 0.00 C ATOM 682 CG LEU A 50 -0.880 5.687 -6.304 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.723 6.316 -5.197 1.00 0.00 C ATOM 684 CD2 LEU A 50 0.437 6.458 -6.427 1.00 0.00 C ATOM 0 H LEU A 50 -0.296 2.706 -8.217 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.086 2.688 -5.787 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.593 4.097 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.436 3.971 -6.280 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.426 5.727 -7.246 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.938 7.355 -5.449 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.659 5.766 -5.095 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.175 6.277 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.228 7.498 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.974 6.414 -5.480 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.048 6.012 -7.212 1.00 0.00 H new ATOM 696 N SER A 51 -3.666 4.422 -6.798 1.00 0.00 N ATOM 697 CA SER A 51 -4.733 5.149 -7.546 1.00 0.00 C ATOM 698 C SER A 51 -4.910 6.533 -6.927 1.00 0.00 C ATOM 699 O SER A 51 -5.287 7.479 -7.588 1.00 0.00 O ATOM 700 CB SER A 51 -6.050 4.379 -7.448 1.00 0.00 C ATOM 701 OG SER A 51 -6.593 4.214 -8.751 1.00 0.00 O ATOM 0 H SER A 51 -3.817 4.349 -5.792 1.00 0.00 H new ATOM 0 HA SER A 51 -4.450 5.240 -8.595 1.00 0.00 H new ATOM 0 HB2 SER A 51 -5.883 3.407 -6.985 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.754 4.918 -6.813 1.00 0.00 H new ATOM 0 HG SER A 51 -7.437 3.719 -8.693 1.00 0.00 H new ATOM 707 N HIS A 52 -4.635 6.652 -5.659 1.00 0.00 N ATOM 708 CA HIS A 52 -4.781 7.967 -4.981 1.00 0.00 C ATOM 709 C HIS A 52 -4.698 7.748 -3.463 1.00 0.00 C ATOM 710 O HIS A 52 -5.617 7.251 -2.844 1.00 0.00 O ATOM 711 CB HIS A 52 -6.128 8.599 -5.406 1.00 0.00 C ATOM 712 CG HIS A 52 -6.994 8.923 -4.214 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.147 8.210 -3.925 1.00 0.00 N ATOM 714 CD2 HIS A 52 -6.888 9.880 -3.235 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.685 8.744 -2.814 1.00 0.00 C ATOM 716 NE2 HIS A 52 -7.959 9.764 -2.351 1.00 0.00 N ATOM 0 H HIS A 52 -4.314 5.891 -5.061 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.984 8.653 -5.267 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.939 9.508 -5.976 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.659 7.913 -6.066 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.096 10.611 -3.161 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.595 8.390 -2.352 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -8.148 10.335 -1.527 1.00 0.00 H new ATOM 724 N PHE A 53 -3.592 8.104 -2.865 1.00 0.00 N ATOM 725 CA PHE A 53 -3.442 7.908 -1.400 1.00 0.00 C ATOM 726 C PHE A 53 -4.694 8.416 -0.687 1.00 0.00 C ATOM 727 O PHE A 53 -4.869 9.599 -0.472 1.00 0.00 O ATOM 728 CB PHE A 53 -2.207 8.672 -0.916 1.00 0.00 C ATOM 729 CG PHE A 53 -0.969 7.847 -1.190 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.975 6.896 -2.219 1.00 0.00 C ATOM 731 CD2 PHE A 53 0.184 8.032 -0.417 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.169 6.132 -2.475 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.329 7.265 -0.674 1.00 0.00 C ATOM 734 CZ PHE A 53 1.320 6.316 -1.703 1.00 0.00 C ATOM 0 H PHE A 53 -2.787 8.522 -3.331 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.317 6.848 -1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.137 9.633 -1.425 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.290 8.881 0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.864 6.752 -2.815 1.00 0.00 H new ATOM 0 HD2 PHE A 53 0.191 8.765 0.376 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.163 5.400 -3.269 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.218 7.406 -0.078 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.203 5.726 -1.901 1.00 0.00 H new ATOM 744 N GLY A 54 -5.569 7.520 -0.328 1.00 0.00 N ATOM 745 CA GLY A 54 -6.824 7.923 0.362 1.00 0.00 C ATOM 746 C GLY A 54 -7.895 6.868 0.086 1.00 0.00 C ATOM 747 O GLY A 54 -8.083 6.445 -1.036 1.00 0.00 O ATOM 0 H GLY A 54 -5.467 6.517 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.653 8.016 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.154 8.899 0.006 1.00 0.00 H new ATOM 751 N LYS A 55 -8.594 6.432 1.097 1.00 0.00 N ATOM 752 CA LYS A 55 -9.642 5.398 0.878 1.00 0.00 C ATOM 753 C LYS A 55 -10.530 5.818 -0.292 1.00 0.00 C ATOM 754 O LYS A 55 -10.953 6.954 -0.385 1.00 0.00 O ATOM 755 CB LYS A 55 -10.493 5.256 2.140 1.00 0.00 C ATOM 756 CG LYS A 55 -10.992 6.635 2.574 1.00 0.00 C ATOM 757 CD LYS A 55 -11.847 6.497 3.835 1.00 0.00 C ATOM 758 CE LYS A 55 -12.743 7.730 3.981 1.00 0.00 C ATOM 759 NZ LYS A 55 -12.859 8.093 5.423 1.00 0.00 N ATOM 0 H LYS A 55 -8.485 6.746 2.061 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.169 4.442 0.653 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.338 4.595 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.906 4.802 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.146 7.295 2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.576 7.090 1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.457 5.596 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.207 6.393 4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.326 8.565 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.730 7.527 3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.468 8.930 5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.275 7.298 5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.915 8.304 5.805 1.00 0.00 H new ATOM 773 N CYS A 56 -10.815 4.914 -1.189 1.00 0.00 N ATOM 774 CA CYS A 56 -11.673 5.271 -2.353 1.00 0.00 C ATOM 775 C CYS A 56 -13.146 5.172 -1.951 1.00 0.00 C ATOM 776 O CYS A 56 -13.820 4.293 -2.462 1.00 0.00 O ATOM 777 CB CYS A 56 -11.393 4.308 -3.508 1.00 0.00 C ATOM 778 SG CYS A 56 -10.087 4.989 -4.557 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.574 5.977 -1.142 1.00 0.00 O ATOM 0 H CYS A 56 -10.492 3.947 -1.166 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.451 6.290 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.092 3.335 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.299 4.151 -4.093 1.00 0.00 H new