USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 403 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 26 CYS SG : rot 88:sc= 0.318 USER MOD Set 1.2: A 49 CYS SG : rot 114:sc= -1.72 USER MOD Set 2.1: A 16 CYS SG : rot -149:sc= -0.487 USER MOD Set 2.2: A 22 CYS SG : rot -112:sc= -5.09! USER MOD Set 2.3: A 37 CYS SG : rot 110:sc= -2.54! USER MOD Set 2.4: A 47 CYS SG : rot -42:sc= -0.337! USER MOD Single : A 3 LYS NZ :NH3+ -163:sc= -1.34 (180deg=-1.88!) USER MOD Single : A 4 CYS SG : rot -120:sc= -1.09 USER MOD Single : A 5 LYS NZ :NH3+ 147:sc= -0.262 (180deg=-1.47!) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= -1.57 (180deg=-2.29) USER MOD Single : A 8 TYR OH : rot 30:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.1!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -153:sc= -0.114 (180deg=-0.744) USER MOD Single : A 17 GLN : amide:sc= -0.819 K(o=-0.82,f=-2.8!) USER MOD Single : A 20 ASN : amide:sc=-0.00688 K(o=-0.0069,f=-0.64) USER MOD Single : A 21 GLN : amide:sc= -0.189 K(o=-0.19,f=-1.8!) USER MOD Single : A 23 ASN : amide:sc= -6.74! C(o=-6.7!,f=-22!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= 0.0391! (180deg=-1.19) USER MOD Single : A 31 HIS : no HD1:sc=-0.00408 X(o=-0.0041,f=-0.0041) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.63) USER MOD Single : A 46 GLN : amide:sc= -0.83 K(o=-0.83,f=-4.6!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= -2.11! USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -11.839 -4.071 14.094 1.00 1.00 N ATOM 2 CA ASP A 2 -11.453 -2.947 13.248 1.00 1.00 C ATOM 3 C ASP A 2 -10.000 -3.088 12.802 1.00 1.00 C ATOM 4 O ASP A 2 -9.080 -2.696 13.521 1.00 1.00 O ATOM 5 CB ASP A 2 -11.630 -1.634 14.011 1.00 1.00 C ATOM 6 CG ASP A 2 -13.112 -1.366 14.253 1.00 1.00 C ATOM 7 OD1 ASP A 2 -13.921 -2.125 13.745 1.00 1.00 O ATOM 8 OD2 ASP A 2 -13.415 -0.407 14.943 1.00 1.00 O ATOM 0 HA ASP A 2 -12.094 -2.942 12.366 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -11.101 -1.683 14.963 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -11.191 -0.813 13.444 1.00 1.00 H new ATOM 13 N LYS A 3 -9.802 -3.646 11.613 1.00 1.00 N ATOM 14 CA LYS A 3 -8.457 -3.829 11.081 1.00 1.00 C ATOM 15 C LYS A 3 -7.963 -2.545 10.424 1.00 1.00 C ATOM 16 O LYS A 3 -8.561 -2.058 9.465 1.00 1.00 O ATOM 17 CB LYS A 3 -8.450 -4.967 10.058 1.00 1.00 C ATOM 18 CG LYS A 3 -9.747 -4.932 9.247 1.00 1.00 C ATOM 19 CD LYS A 3 -10.778 -5.861 9.893 1.00 1.00 C ATOM 20 CE LYS A 3 -12.171 -5.530 9.356 1.00 1.00 C ATOM 21 NZ LYS A 3 -12.510 -4.118 9.689 1.00 1.00 N ATOM 0 H LYS A 3 -10.550 -3.977 11.003 1.00 1.00 H new ATOM 0 HA LYS A 3 -7.790 -4.081 11.906 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -7.591 -4.868 9.394 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.352 -5.926 10.566 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.135 -3.914 9.205 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.555 -5.243 8.220 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -10.531 -6.901 9.678 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.758 -5.746 10.977 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -12.200 -5.677 8.276 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -12.909 -6.204 9.790 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.535 -3.975 9.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -12.224 -3.914 10.668 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -12.007 -3.478 9.041 1.00 1.00 H new ATOM 35 N CYS A 4 -6.867 -2.004 10.945 1.00 1.00 N ATOM 36 CA CYS A 4 -6.300 -0.776 10.400 1.00 1.00 C ATOM 37 C CYS A 4 -5.744 -1.018 9.001 1.00 1.00 C ATOM 38 O CYS A 4 -5.740 -0.119 8.160 1.00 1.00 O ATOM 39 CB CYS A 4 -5.182 -0.267 11.311 1.00 1.00 C ATOM 40 SG CYS A 4 -5.692 -0.428 13.041 1.00 1.00 S ATOM 0 H CYS A 4 -6.357 -2.393 11.738 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.091 -0.028 10.342 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.269 -0.835 11.136 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -4.958 0.775 11.082 1.00 1.00 H new ATOM 0 HG CYS A 4 -5.693 0.744 13.604 1.00 1.00 H new ATOM 45 N LYS A 5 -5.274 -2.238 8.759 1.00 1.00 N ATOM 46 CA LYS A 5 -4.708 -2.583 7.458 1.00 1.00 C ATOM 47 C LYS A 5 -5.792 -3.061 6.494 1.00 1.00 C ATOM 48 O LYS A 5 -6.589 -3.939 6.825 1.00 1.00 O ATOM 49 CB LYS A 5 -3.662 -3.687 7.617 1.00 1.00 C ATOM 50 CG LYS A 5 -2.646 -3.288 8.688 1.00 1.00 C ATOM 51 CD LYS A 5 -1.835 -2.086 8.202 1.00 1.00 C ATOM 52 CE LYS A 5 -0.566 -1.951 9.044 1.00 1.00 C ATOM 53 NZ LYS A 5 0.248 -3.192 8.915 1.00 1.00 N ATOM 0 H LYS A 5 -5.273 -2.998 9.439 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.244 -1.686 7.049 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.147 -4.623 7.894 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.155 -3.859 6.668 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.160 -3.041 9.617 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -1.982 -4.125 8.903 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -1.575 -2.211 7.151 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -2.432 -1.177 8.277 1.00 1.00 H new ATOM 0 HE2 LYS A 5 0.012 -1.088 8.714 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.826 -1.780 10.089 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 1.258 -2.952 8.971 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 0.005 -3.848 9.684 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 0.050 -3.643 7.999 1.00 1.00 H new ATOM 67 N LYS A 6 -5.803 -2.485 5.296 1.00 1.00 N ATOM 68 CA LYS A 6 -6.775 -2.870 4.280 1.00 1.00 C ATOM 69 C LYS A 6 -6.087 -2.957 2.923 1.00 1.00 C ATOM 70 O LYS A 6 -5.389 -2.031 2.512 1.00 1.00 O ATOM 71 CB LYS A 6 -7.921 -1.855 4.224 1.00 1.00 C ATOM 72 CG LYS A 6 -8.773 -1.979 5.491 1.00 1.00 C ATOM 73 CD LYS A 6 -9.778 -0.827 5.547 1.00 1.00 C ATOM 74 CE LYS A 6 -10.656 -0.855 4.295 1.00 1.00 C ATOM 75 NZ LYS A 6 -10.970 -2.268 3.943 1.00 1.00 N ATOM 0 H LYS A 6 -5.153 -1.754 5.006 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.190 -3.844 4.538 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.522 -0.844 4.138 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.535 -2.032 3.341 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.298 -2.934 5.496 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.134 -1.961 6.374 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.397 -0.913 6.440 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -9.252 0.125 5.614 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -11.577 -0.299 4.471 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.143 -0.368 3.466 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -11.789 -2.292 3.303 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -10.149 -2.699 3.471 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.191 -2.801 4.809 1.00 1.00 H new ATOM 89 N VAL A 7 -6.273 -4.081 2.243 1.00 1.00 N ATOM 90 CA VAL A 7 -5.660 -4.283 0.934 1.00 1.00 C ATOM 91 C VAL A 7 -6.335 -3.431 -0.136 1.00 1.00 C ATOM 92 O VAL A 7 -7.563 -3.348 -0.201 1.00 1.00 O ATOM 93 CB VAL A 7 -5.753 -5.758 0.542 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.213 -6.127 0.280 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.930 -5.998 -0.726 1.00 1.00 C ATOM 0 H VAL A 7 -6.839 -4.863 2.572 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.615 -3.980 1.003 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.364 -6.375 1.352 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.278 -7.179 0.001 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.799 -5.954 1.182 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.604 -5.512 -0.530 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.994 -7.049 -1.008 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.320 -5.381 -1.535 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.889 -5.736 -0.539 1.00 1.00 H new ATOM 105 N TYR A 8 -5.520 -2.809 -0.984 1.00 1.00 N ATOM 106 CA TYR A 8 -6.040 -1.966 -2.055 1.00 1.00 C ATOM 107 C TYR A 8 -5.314 -2.262 -3.362 1.00 1.00 C ATOM 108 O TYR A 8 -4.413 -1.526 -3.765 1.00 1.00 O ATOM 109 CB TYR A 8 -5.865 -0.488 -1.694 1.00 1.00 C ATOM 110 CG TYR A 8 -7.082 -0.011 -0.936 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.174 0.525 -1.629 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.118 -0.106 0.461 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.302 0.965 -0.925 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.245 0.334 1.164 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.337 0.870 0.471 1.00 1.00 C ATOM 116 OH TYR A 8 -10.449 1.304 1.164 1.00 1.00 O ATOM 0 H TYR A 8 -4.503 -2.873 -0.950 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.101 -2.182 -2.181 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.969 -0.354 -1.088 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.730 0.105 -2.598 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.147 0.599 -2.706 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.276 -0.519 0.996 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.145 1.378 -1.459 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -8.272 0.260 2.241 1.00 1.00 H new ATOM 0 HH TYR A 8 -11.246 1.194 0.605 1.00 1.00 H new ATOM 126 N GLU A 9 -5.710 -3.348 -4.019 1.00 1.00 N ATOM 127 CA GLU A 9 -5.107 -3.722 -5.292 1.00 1.00 C ATOM 128 C GLU A 9 -5.317 -2.622 -6.323 1.00 1.00 C ATOM 129 O GLU A 9 -5.249 -1.435 -6.002 1.00 1.00 O ATOM 130 CB GLU A 9 -5.719 -5.028 -5.799 1.00 1.00 C ATOM 131 CG GLU A 9 -5.608 -6.097 -4.710 1.00 1.00 C ATOM 132 CD GLU A 9 -6.756 -5.953 -3.718 1.00 1.00 C ATOM 133 OE1 GLU A 9 -7.562 -5.054 -3.900 1.00 1.00 O ATOM 134 OE2 GLU A 9 -6.814 -6.744 -2.792 1.00 1.00 O ATOM 0 H GLU A 9 -6.441 -3.980 -3.693 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.037 -3.863 -5.140 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -6.764 -4.873 -6.067 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.204 -5.358 -6.702 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -5.628 -7.090 -5.160 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.654 -6.001 -4.191 1.00 1.00 H new ATOM 141 N ASN A 10 -5.580 -3.024 -7.560 1.00 1.00 N ATOM 142 CA ASN A 10 -5.800 -2.062 -8.628 1.00 1.00 C ATOM 143 C ASN A 10 -4.778 -0.939 -8.534 1.00 1.00 C ATOM 144 O ASN A 10 -4.957 0.125 -9.127 1.00 1.00 O ATOM 145 CB ASN A 10 -7.213 -1.478 -8.532 1.00 1.00 C ATOM 146 CG ASN A 10 -8.246 -2.594 -8.628 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.901 -3.739 -8.922 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.504 -2.329 -8.394 1.00 1.00 N ATOM 0 H ASN A 10 -5.645 -4.001 -7.845 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.689 -2.572 -9.585 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.331 -0.942 -7.590 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.372 -0.755 -9.332 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.201 -3.071 -8.455 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.789 -1.380 -8.151 1.00 1.00 H new ATOM 155 N TYR A 11 -3.706 -1.176 -7.778 1.00 1.00 N ATOM 156 CA TYR A 11 -2.675 -0.155 -7.632 1.00 1.00 C ATOM 157 C TYR A 11 -1.293 -0.740 -7.322 1.00 1.00 C ATOM 158 O TYR A 11 -0.495 -0.108 -6.632 1.00 1.00 O ATOM 159 CB TYR A 11 -3.075 0.825 -6.523 1.00 1.00 C ATOM 160 CG TYR A 11 -4.020 1.861 -7.087 1.00 1.00 C ATOM 161 CD1 TYR A 11 -5.402 1.635 -7.064 1.00 1.00 C ATOM 162 CD2 TYR A 11 -3.515 3.049 -7.631 1.00 1.00 C ATOM 163 CE1 TYR A 11 -6.277 2.596 -7.585 1.00 1.00 C ATOM 164 CE2 TYR A 11 -4.391 4.010 -8.152 1.00 1.00 C ATOM 165 CZ TYR A 11 -5.772 3.783 -8.129 1.00 1.00 C ATOM 166 OH TYR A 11 -6.635 4.730 -8.641 1.00 1.00 O ATOM 0 H TYR A 11 -3.533 -2.043 -7.270 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.598 0.359 -8.590 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -3.553 0.289 -5.703 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.189 1.310 -6.113 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -5.793 0.720 -6.645 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.449 3.224 -7.649 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -7.343 2.421 -7.567 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.001 4.926 -8.571 1.00 1.00 H new ATOM 0 HH TYR A 11 -6.121 5.493 -8.978 1.00 1.00 H new ATOM 176 N PRO A 12 -0.980 -1.904 -7.830 1.00 1.00 N ATOM 177 CA PRO A 12 0.356 -2.531 -7.669 1.00 1.00 C ATOM 178 C PRO A 12 1.266 -2.104 -8.817 1.00 1.00 C ATOM 179 O PRO A 12 0.991 -2.417 -9.976 1.00 1.00 O ATOM 180 CB PRO A 12 0.058 -4.042 -7.724 1.00 1.00 C ATOM 181 CG PRO A 12 -1.413 -4.163 -8.017 1.00 1.00 C ATOM 182 CD PRO A 12 -1.838 -2.825 -8.626 1.00 1.00 C ATOM 0 HA PRO A 12 0.866 -2.245 -6.749 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.652 -4.529 -8.498 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.309 -4.524 -6.779 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.606 -4.984 -8.708 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.975 -4.373 -7.107 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.633 -2.768 -9.695 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -2.901 -2.625 -8.494 1.00 1.00 H new ATOM 190 N VAL A 13 2.326 -1.368 -8.505 1.00 1.00 N ATOM 191 CA VAL A 13 3.222 -0.876 -9.547 1.00 1.00 C ATOM 192 C VAL A 13 4.683 -1.013 -9.138 1.00 1.00 C ATOM 193 O VAL A 13 5.026 -0.866 -7.965 1.00 1.00 O ATOM 194 CB VAL A 13 2.924 0.597 -9.820 1.00 1.00 C ATOM 195 CG1 VAL A 13 3.592 1.029 -11.125 1.00 1.00 C ATOM 196 CG2 VAL A 13 1.413 0.802 -9.926 1.00 1.00 C ATOM 0 H VAL A 13 2.585 -1.101 -7.555 1.00 1.00 H new ATOM 0 HA VAL A 13 3.055 -1.475 -10.442 1.00 1.00 H new ATOM 0 HB VAL A 13 3.316 1.200 -9.001 1.00 1.00 H new ATOM 0 HG11 VAL A 13 3.376 2.080 -11.314 1.00 1.00 H new ATOM 0 HG12 VAL A 13 4.670 0.889 -11.046 1.00 1.00 H new ATOM 0 HG13 VAL A 13 3.207 0.426 -11.948 1.00 1.00 H new ATOM 0 HG21 VAL A 13 1.201 1.853 -10.121 1.00 1.00 H new ATOM 0 HG22 VAL A 13 1.020 0.195 -10.742 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.939 0.504 -8.991 1.00 1.00 H new ATOM 206 N SER A 14 5.545 -1.275 -10.116 1.00 1.00 N ATOM 207 CA SER A 14 6.969 -1.390 -9.843 1.00 1.00 C ATOM 208 C SER A 14 7.445 -0.133 -9.125 1.00 1.00 C ATOM 209 O SER A 14 8.370 -0.176 -8.314 1.00 1.00 O ATOM 210 CB SER A 14 7.742 -1.566 -11.151 1.00 1.00 C ATOM 211 OG SER A 14 7.659 -0.369 -11.913 1.00 1.00 O ATOM 0 H SER A 14 5.284 -1.410 -11.093 1.00 1.00 H new ATOM 0 HA SER A 14 7.147 -2.261 -9.212 1.00 1.00 H new ATOM 0 HB2 SER A 14 8.785 -1.805 -10.941 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.332 -2.401 -11.719 1.00 1.00 H new ATOM 0 HG SER A 14 8.155 -0.479 -12.751 1.00 1.00 H new ATOM 217 N LYS A 15 6.791 0.986 -9.428 1.00 1.00 N ATOM 218 CA LYS A 15 7.129 2.256 -8.798 1.00 1.00 C ATOM 219 C LYS A 15 6.856 2.185 -7.301 1.00 1.00 C ATOM 220 O LYS A 15 7.514 2.856 -6.506 1.00 1.00 O ATOM 221 CB LYS A 15 6.301 3.387 -9.417 1.00 1.00 C ATOM 222 CG LYS A 15 6.676 3.554 -10.891 1.00 1.00 C ATOM 223 CD LYS A 15 5.949 4.771 -11.469 1.00 1.00 C ATOM 224 CE LYS A 15 6.227 4.870 -12.970 1.00 1.00 C ATOM 225 NZ LYS A 15 7.695 4.782 -13.212 1.00 1.00 N ATOM 0 H LYS A 15 6.028 1.037 -10.103 1.00 1.00 H new ATOM 0 HA LYS A 15 8.188 2.456 -8.961 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.238 3.165 -9.325 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.479 4.318 -8.879 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.754 3.680 -10.991 1.00 1.00 H new ATOM 0 HG3 LYS A 15 6.407 2.657 -11.449 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.877 4.684 -11.292 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.283 5.679 -10.967 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.712 4.068 -13.499 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.839 5.811 -13.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.932 5.282 -14.092 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 8.205 5.219 -12.417 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.974 3.784 -13.295 1.00 1.00 H new ATOM 239 N CYS A 16 5.880 1.364 -6.925 1.00 1.00 N ATOM 240 CA CYS A 16 5.527 1.210 -5.519 1.00 1.00 C ATOM 241 C CYS A 16 6.685 0.582 -4.751 1.00 1.00 C ATOM 242 O CYS A 16 6.765 0.696 -3.528 1.00 1.00 O ATOM 243 CB CYS A 16 4.277 0.336 -5.385 1.00 1.00 C ATOM 244 SG CYS A 16 2.938 1.049 -6.372 1.00 1.00 S ATOM 0 H CYS A 16 5.324 0.800 -7.568 1.00 1.00 H new ATOM 0 HA CYS A 16 5.319 2.195 -5.100 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.491 -0.679 -5.721 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.977 0.269 -4.339 1.00 1.00 H new ATOM 0 HG CYS A 16 1.796 0.783 -5.811 1.00 1.00 H new ATOM 249 N GLN A 17 7.585 -0.072 -5.478 1.00 1.00 N ATOM 250 CA GLN A 17 8.744 -0.694 -4.851 1.00 1.00 C ATOM 251 C GLN A 17 9.329 0.242 -3.800 1.00 1.00 C ATOM 252 O GLN A 17 10.093 -0.180 -2.931 1.00 1.00 O ATOM 253 CB GLN A 17 9.804 -1.011 -5.909 1.00 1.00 C ATOM 254 CG GLN A 17 10.371 0.294 -6.469 1.00 1.00 C ATOM 255 CD GLN A 17 11.122 0.025 -7.768 1.00 1.00 C ATOM 256 OE1 GLN A 17 11.114 -1.101 -8.269 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.774 0.996 -8.347 1.00 1.00 N ATOM 0 H GLN A 17 7.535 -0.184 -6.491 1.00 1.00 H new ATOM 0 HA GLN A 17 8.432 -1.621 -4.371 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.603 -1.609 -5.471 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.366 -1.604 -6.712 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.563 1.004 -6.647 1.00 1.00 H new ATOM 0 HG3 GLN A 17 11.041 0.751 -5.740 1.00 1.00 H new ATOM 0 HE21 GLN A 17 11.779 1.927 -7.930 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.279 0.824 -9.217 1.00 1.00 H new ATOM 266 N LEU A 18 8.961 1.516 -3.888 1.00 1.00 N ATOM 267 CA LEU A 18 9.435 2.511 -2.934 1.00 1.00 C ATOM 268 C LEU A 18 8.405 2.722 -1.832 1.00 1.00 C ATOM 269 O LEU A 18 7.383 3.375 -2.043 1.00 1.00 O ATOM 270 CB LEU A 18 9.697 3.842 -3.647 1.00 1.00 C ATOM 271 CG LEU A 18 10.665 3.621 -4.811 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.867 4.939 -5.562 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.010 3.134 -4.268 1.00 1.00 C ATOM 0 H LEU A 18 8.338 1.883 -4.608 1.00 1.00 H new ATOM 0 HA LEU A 18 10.363 2.149 -2.491 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.760 4.259 -4.015 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.114 4.565 -2.946 1.00 1.00 H new ATOM 0 HG LEU A 18 10.254 2.874 -5.490 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.557 4.783 -6.392 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.909 5.289 -5.947 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.279 5.685 -4.883 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.701 2.976 -5.096 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.421 3.882 -3.590 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.867 2.197 -3.730 1.00 1.00 H new ATOM 285 N ALA A 19 8.674 2.161 -0.658 1.00 1.00 N ATOM 286 CA ALA A 19 7.758 2.296 0.467 1.00 1.00 C ATOM 287 C ALA A 19 7.267 3.734 0.586 1.00 1.00 C ATOM 288 O ALA A 19 6.263 4.005 1.243 1.00 1.00 O ATOM 289 CB ALA A 19 8.455 1.878 1.763 1.00 1.00 C ATOM 0 H ALA A 19 9.512 1.613 -0.462 1.00 1.00 H new ATOM 0 HA ALA A 19 6.900 1.646 0.295 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.763 1.982 2.598 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.776 0.839 1.685 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.324 2.514 1.930 1.00 1.00 H new ATOM 295 N ASN A 20 7.979 4.651 -0.061 1.00 1.00 N ATOM 296 CA ASN A 20 7.604 6.059 -0.020 1.00 1.00 C ATOM 297 C ASN A 20 6.462 6.321 -0.996 1.00 1.00 C ATOM 298 O ASN A 20 5.485 6.992 -0.661 1.00 1.00 O ATOM 299 CB ASN A 20 8.807 6.933 -0.383 1.00 1.00 C ATOM 300 CG ASN A 20 9.895 6.786 0.676 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.599 6.755 1.871 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.143 6.691 0.307 1.00 1.00 N ATOM 0 H ASN A 20 8.811 4.447 -0.615 1.00 1.00 H new ATOM 0 HA ASN A 20 7.276 6.308 0.989 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.196 6.644 -1.359 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.500 7.976 -0.459 1.00 1.00 H new ATOM 0 HD21 ASN A 20 11.876 6.591 1.009 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.385 6.717 -0.683 1.00 1.00 H new ATOM 309 N GLN A 21 6.591 5.777 -2.201 1.00 1.00 N ATOM 310 CA GLN A 21 5.559 5.940 -3.219 1.00 1.00 C ATOM 311 C GLN A 21 4.249 5.314 -2.751 1.00 1.00 C ATOM 312 O GLN A 21 3.170 5.862 -2.973 1.00 1.00 O ATOM 313 CB GLN A 21 6.005 5.267 -4.518 1.00 1.00 C ATOM 314 CG GLN A 21 7.123 6.087 -5.165 1.00 1.00 C ATOM 315 CD GLN A 21 6.550 7.366 -5.763 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.356 7.433 -6.060 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.333 8.391 -5.957 1.00 1.00 N ATOM 0 H GLN A 21 7.395 5.223 -2.496 1.00 1.00 H new ATOM 0 HA GLN A 21 5.404 7.005 -3.391 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.355 4.255 -4.313 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.161 5.180 -5.203 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.883 6.331 -4.423 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.613 5.500 -5.942 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.321 8.332 -5.710 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.957 9.251 -6.356 1.00 1.00 H new ATOM 326 N CYS A 22 4.358 4.153 -2.112 1.00 1.00 N ATOM 327 CA CYS A 22 3.183 3.431 -1.630 1.00 1.00 C ATOM 328 C CYS A 22 2.298 4.313 -0.753 1.00 1.00 C ATOM 329 O CYS A 22 1.126 4.532 -1.061 1.00 1.00 O ATOM 330 CB CYS A 22 3.624 2.211 -0.824 1.00 1.00 C ATOM 331 SG CYS A 22 5.039 1.432 -1.639 1.00 1.00 S ATOM 0 H CYS A 22 5.246 3.692 -1.916 1.00 1.00 H new ATOM 0 HA CYS A 22 2.604 3.123 -2.501 1.00 1.00 H new ATOM 0 HB2 CYS A 22 3.893 2.509 0.190 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.802 1.500 -0.740 1.00 1.00 H new ATOM 0 HG CYS A 22 4.684 0.275 -2.113 1.00 1.00 H new ATOM 336 N ASN A 23 2.856 4.799 0.350 1.00 1.00 N ATOM 337 CA ASN A 23 2.090 5.619 1.285 1.00 1.00 C ATOM 338 C ASN A 23 1.668 6.946 0.654 1.00 1.00 C ATOM 339 O ASN A 23 0.526 7.378 0.813 1.00 1.00 O ATOM 340 CB ASN A 23 2.920 5.887 2.541 1.00 1.00 C ATOM 341 CG ASN A 23 4.285 6.453 2.164 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.923 5.966 1.231 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.774 7.455 2.840 1.00 1.00 N ATOM 0 H ASN A 23 3.827 4.642 0.618 1.00 1.00 H new ATOM 0 HA ASN A 23 1.187 5.069 1.549 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.395 6.588 3.189 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.045 4.963 3.106 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.688 7.837 2.596 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.243 7.857 3.613 1.00 1.00 H new ATOM 350 N TYR A 24 2.589 7.590 -0.053 1.00 1.00 N ATOM 351 CA TYR A 24 2.283 8.861 -0.701 1.00 1.00 C ATOM 352 C TYR A 24 1.199 8.683 -1.761 1.00 1.00 C ATOM 353 O TYR A 24 0.233 9.445 -1.810 1.00 1.00 O ATOM 354 CB TYR A 24 3.541 9.429 -1.354 1.00 1.00 C ATOM 355 CG TYR A 24 4.254 10.331 -0.375 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.967 9.777 0.696 1.00 1.00 C ATOM 357 CD2 TYR A 24 4.203 11.721 -0.538 1.00 1.00 C ATOM 358 CE1 TYR A 24 5.627 10.615 1.605 1.00 1.00 C ATOM 359 CE2 TYR A 24 4.863 12.557 0.370 1.00 1.00 C ATOM 360 CZ TYR A 24 5.575 12.004 1.441 1.00 1.00 C ATOM 361 OH TYR A 24 6.226 12.829 2.336 1.00 1.00 O ATOM 0 H TYR A 24 3.544 7.259 -0.192 1.00 1.00 H new ATOM 0 HA TYR A 24 1.920 9.552 0.060 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.200 8.618 -1.664 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.277 9.987 -2.253 1.00 1.00 H new ATOM 0 HD1 TYR A 24 5.008 8.705 0.821 1.00 1.00 H new ATOM 0 HD2 TYR A 24 3.654 12.148 -1.364 1.00 1.00 H new ATOM 0 HE1 TYR A 24 6.176 10.189 2.432 1.00 1.00 H new ATOM 0 HE2 TYR A 24 4.823 13.629 0.244 1.00 1.00 H new ATOM 0 HH TYR A 24 6.090 13.764 2.077 1.00 1.00 H new ATOM 371 N ASP A 25 1.371 7.677 -2.610 1.00 1.00 N ATOM 372 CA ASP A 25 0.400 7.402 -3.665 1.00 1.00 C ATOM 373 C ASP A 25 -0.973 7.080 -3.077 1.00 1.00 C ATOM 374 O ASP A 25 -1.994 7.566 -3.566 1.00 1.00 O ATOM 375 CB ASP A 25 0.877 6.225 -4.515 1.00 1.00 C ATOM 376 CG ASP A 25 2.150 6.604 -5.260 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.471 7.781 -5.288 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.788 5.711 -5.795 1.00 1.00 O ATOM 0 H ASP A 25 2.168 7.041 -2.590 1.00 1.00 H new ATOM 0 HA ASP A 25 0.312 8.294 -4.285 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.061 5.358 -3.880 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.101 5.940 -5.225 1.00 1.00 H new ATOM 383 N CYS A 26 -0.994 6.263 -2.031 1.00 1.00 N ATOM 384 CA CYS A 26 -2.251 5.906 -1.385 1.00 1.00 C ATOM 385 C CYS A 26 -2.977 7.159 -0.908 1.00 1.00 C ATOM 386 O CYS A 26 -4.180 7.311 -1.122 1.00 1.00 O ATOM 387 CB CYS A 26 -1.983 4.975 -0.200 1.00 1.00 C ATOM 388 SG CYS A 26 -1.304 3.410 -0.805 1.00 1.00 S ATOM 0 H CYS A 26 -0.165 5.839 -1.615 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.882 5.390 -2.109 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -1.284 5.443 0.493 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.906 4.795 0.351 1.00 1.00 H new ATOM 0 HG CYS A 26 -0.009 3.500 -0.883 1.00 1.00 H new ATOM 393 N LYS A 27 -2.238 8.060 -0.269 1.00 1.00 N ATOM 394 CA LYS A 27 -2.820 9.308 0.206 1.00 1.00 C ATOM 395 C LYS A 27 -3.501 10.038 -0.947 1.00 1.00 C ATOM 396 O LYS A 27 -4.615 10.543 -0.809 1.00 1.00 O ATOM 397 CB LYS A 27 -1.727 10.196 0.807 1.00 1.00 C ATOM 398 CG LYS A 27 -1.397 9.717 2.222 1.00 1.00 C ATOM 399 CD LYS A 27 -0.022 10.248 2.635 1.00 1.00 C ATOM 400 CE LYS A 27 -0.001 11.771 2.501 1.00 1.00 C ATOM 401 NZ LYS A 27 1.170 12.318 3.244 1.00 1.00 N ATOM 0 H LYS A 27 -1.244 7.950 -0.070 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.562 9.084 0.973 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.834 10.163 0.183 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.060 11.234 0.832 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.158 10.065 2.921 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.404 8.628 2.259 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.197 9.960 3.663 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.753 9.807 2.008 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.057 12.054 1.450 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.925 12.194 2.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.185 13.354 3.154 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.096 12.059 4.249 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.047 11.923 2.849 1.00 1.00 H new ATOM 415 N LEU A 28 -2.815 10.086 -2.083 1.00 1.00 N ATOM 416 CA LEU A 28 -3.345 10.753 -3.269 1.00 1.00 C ATOM 417 C LEU A 28 -4.528 9.988 -3.850 1.00 1.00 C ATOM 418 O LEU A 28 -5.491 10.586 -4.329 1.00 1.00 O ATOM 419 CB LEU A 28 -2.253 10.852 -4.338 1.00 1.00 C ATOM 420 CG LEU A 28 -1.077 11.669 -3.800 1.00 1.00 C ATOM 421 CD1 LEU A 28 0.076 11.623 -4.803 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.516 13.123 -3.597 1.00 1.00 C ATOM 0 H LEU A 28 -1.891 9.672 -2.209 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.678 11.747 -2.972 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -1.916 9.855 -4.621 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.653 11.321 -5.237 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.750 11.251 -2.848 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.914 12.205 -4.420 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.389 10.589 -4.950 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.252 12.042 -5.754 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.678 13.706 -3.214 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -1.843 13.541 -4.549 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.339 13.158 -2.884 1.00 1.00 H new ATOM 434 N ASP A 29 -4.434 8.662 -3.839 1.00 1.00 N ATOM 435 CA ASP A 29 -5.479 7.826 -4.422 1.00 1.00 C ATOM 436 C ASP A 29 -6.476 7.304 -3.389 1.00 1.00 C ATOM 437 O ASP A 29 -7.678 7.541 -3.506 1.00 1.00 O ATOM 438 CB ASP A 29 -4.836 6.631 -5.126 1.00 1.00 C ATOM 439 CG ASP A 29 -4.018 7.104 -6.323 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.185 8.247 -6.715 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.236 6.315 -6.830 1.00 1.00 O ATOM 0 H ASP A 29 -3.652 8.146 -3.436 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.030 8.453 -5.123 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.196 6.090 -4.429 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.608 5.935 -5.455 1.00 1.00 H new ATOM 446 N LYS A 30 -5.987 6.551 -2.411 1.00 1.00 N ATOM 447 CA LYS A 30 -6.875 5.943 -1.421 1.00 1.00 C ATOM 448 C LYS A 30 -7.037 6.793 -0.163 1.00 1.00 C ATOM 449 O LYS A 30 -7.722 6.389 0.777 1.00 1.00 O ATOM 450 CB LYS A 30 -6.333 4.563 -1.049 1.00 1.00 C ATOM 451 CG LYS A 30 -5.921 3.829 -2.327 1.00 1.00 C ATOM 452 CD LYS A 30 -7.107 3.774 -3.293 1.00 1.00 C ATOM 453 CE LYS A 30 -6.824 2.744 -4.388 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.028 2.595 -5.253 1.00 1.00 N ATOM 0 H LYS A 30 -4.996 6.347 -2.280 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.864 5.862 -1.872 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.479 4.662 -0.379 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -7.092 3.992 -0.515 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.080 4.339 -2.796 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.587 2.819 -2.087 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -8.017 3.508 -2.755 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.275 4.756 -3.736 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.970 3.060 -4.987 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.563 1.785 -3.941 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.360 1.610 -5.219 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.781 3.226 -4.912 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.785 2.845 -6.233 1.00 1.00 H new ATOM 468 N HIS A 31 -6.430 7.970 -0.151 1.00 1.00 N ATOM 469 CA HIS A 31 -6.550 8.861 0.999 1.00 1.00 C ATOM 470 C HIS A 31 -6.060 8.184 2.278 1.00 1.00 C ATOM 471 O HIS A 31 -6.393 8.615 3.384 1.00 1.00 O ATOM 472 CB HIS A 31 -8.010 9.275 1.172 1.00 1.00 C ATOM 473 CG HIS A 31 -8.553 9.769 -0.143 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.530 9.082 -0.847 1.00 1.00 N ATOM 475 CD2 HIS A 31 -8.262 10.882 -0.897 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.790 9.779 -1.968 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.045 10.884 -2.048 1.00 1.00 N ATOM 0 H HIS A 31 -5.855 8.330 -0.913 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.930 9.739 0.817 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.599 8.429 1.526 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -8.090 10.057 1.927 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.537 11.639 -0.636 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.513 9.481 -2.713 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.049 11.581 -2.793 1.00 1.00 H new ATOM 485 N ALA A 32 -5.265 7.130 2.128 1.00 1.00 N ATOM 486 CA ALA A 32 -4.728 6.427 3.289 1.00 1.00 C ATOM 487 C ALA A 32 -3.782 7.341 4.056 1.00 1.00 C ATOM 488 O ALA A 32 -3.527 8.470 3.637 1.00 1.00 O ATOM 489 CB ALA A 32 -3.982 5.167 2.843 1.00 1.00 C ATOM 0 H ALA A 32 -4.981 6.747 1.226 1.00 1.00 H new ATOM 0 HA ALA A 32 -5.554 6.139 3.939 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -3.586 4.650 3.717 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -4.668 4.507 2.311 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -3.161 5.445 2.182 1.00 1.00 H new ATOM 495 N ARG A 33 -3.263 6.857 5.180 1.00 1.00 N ATOM 496 CA ARG A 33 -2.342 7.656 5.982 1.00 1.00 C ATOM 497 C ARG A 33 -0.891 7.271 5.711 1.00 1.00 C ATOM 498 O ARG A 33 -0.132 8.049 5.133 1.00 1.00 O ATOM 499 CB ARG A 33 -2.635 7.465 7.470 1.00 1.00 C ATOM 500 CG ARG A 33 -4.009 8.054 7.796 1.00 1.00 C ATOM 501 CD ARG A 33 -4.214 8.064 9.312 1.00 1.00 C ATOM 502 NE ARG A 33 -5.605 8.362 9.632 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.118 9.568 9.412 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.373 10.511 8.901 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.366 9.810 9.706 1.00 1.00 N ATOM 0 H ARG A 33 -3.461 5.928 5.553 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.487 8.700 5.704 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.612 6.405 7.724 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.866 7.953 8.069 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.085 9.067 7.402 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.792 7.466 7.317 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.937 7.096 9.730 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.561 8.807 9.769 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.195 7.632 10.032 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.397 10.322 8.671 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.767 11.437 8.732 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.948 9.073 10.105 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.759 10.736 9.537 1.00 1.00 H new ATOM 519 N SER A 34 -0.506 6.078 6.149 1.00 1.00 N ATOM 520 CA SER A 34 0.870 5.623 5.975 1.00 1.00 C ATOM 521 C SER A 34 0.930 4.209 5.399 1.00 1.00 C ATOM 522 O SER A 34 1.852 3.450 5.696 1.00 1.00 O ATOM 523 CB SER A 34 1.583 5.650 7.322 1.00 1.00 C ATOM 524 OG SER A 34 1.773 6.998 7.727 1.00 1.00 O ATOM 0 H SER A 34 -1.119 5.414 6.622 1.00 1.00 H new ATOM 0 HA SER A 34 1.361 6.294 5.270 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.996 5.114 8.068 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.544 5.142 7.247 1.00 1.00 H new ATOM 0 HG SER A 34 2.230 7.018 8.594 1.00 1.00 H new ATOM 530 N GLY A 35 -0.050 3.857 4.577 1.00 1.00 N ATOM 531 CA GLY A 35 -0.101 2.519 4.001 1.00 1.00 C ATOM 532 C GLY A 35 1.295 2.036 3.615 1.00 1.00 C ATOM 533 O GLY A 35 2.250 2.815 3.603 1.00 1.00 O ATOM 0 H GLY A 35 -0.814 4.472 4.296 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.544 1.827 4.718 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -0.745 2.522 3.121 1.00 1.00 H new ATOM 537 N GLU A 36 1.406 0.751 3.294 1.00 1.00 N ATOM 538 CA GLU A 36 2.693 0.174 2.919 1.00 1.00 C ATOM 539 C GLU A 36 2.492 -0.905 1.860 1.00 1.00 C ATOM 540 O GLU A 36 1.386 -1.416 1.683 1.00 1.00 O ATOM 541 CB GLU A 36 3.385 -0.425 4.148 1.00 1.00 C ATOM 542 CG GLU A 36 3.612 0.673 5.189 1.00 1.00 C ATOM 543 CD GLU A 36 2.349 0.875 6.020 1.00 1.00 C ATOM 544 OE1 GLU A 36 1.331 0.307 5.661 1.00 1.00 O ATOM 545 OE2 GLU A 36 2.418 1.594 7.002 1.00 1.00 O ATOM 0 H GLU A 36 0.627 0.093 3.286 1.00 1.00 H new ATOM 0 HA GLU A 36 3.324 0.963 2.510 1.00 1.00 H new ATOM 0 HB2 GLU A 36 2.773 -1.222 4.571 1.00 1.00 H new ATOM 0 HB3 GLU A 36 4.337 -0.872 3.861 1.00 1.00 H new ATOM 0 HG2 GLU A 36 4.445 0.403 5.838 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.884 1.605 4.693 1.00 1.00 H new ATOM 552 N CYS A 37 3.565 -1.239 1.151 1.00 1.00 N ATOM 553 CA CYS A 37 3.494 -2.256 0.106 1.00 1.00 C ATOM 554 C CYS A 37 4.163 -3.556 0.547 1.00 1.00 C ATOM 555 O CYS A 37 5.256 -3.546 1.113 1.00 1.00 O ATOM 556 CB CYS A 37 4.180 -1.740 -1.157 1.00 1.00 C ATOM 557 SG CYS A 37 3.002 -0.775 -2.135 1.00 1.00 S ATOM 0 H CYS A 37 4.488 -0.824 1.279 1.00 1.00 H new ATOM 0 HA CYS A 37 2.442 -2.462 -0.093 1.00 1.00 H new ATOM 0 HB2 CYS A 37 5.039 -1.123 -0.891 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.558 -2.576 -1.745 1.00 1.00 H new ATOM 0 HG CYS A 37 3.335 0.481 -2.099 1.00 1.00 H new ATOM 562 N PHE A 38 3.497 -4.676 0.272 1.00 1.00 N ATOM 563 CA PHE A 38 4.035 -5.983 0.631 1.00 1.00 C ATOM 564 C PHE A 38 4.170 -6.857 -0.611 1.00 1.00 C ATOM 565 O PHE A 38 3.558 -6.583 -1.644 1.00 1.00 O ATOM 566 CB PHE A 38 3.117 -6.675 1.641 1.00 1.00 C ATOM 567 CG PHE A 38 3.042 -5.849 2.902 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.110 -4.809 3.001 1.00 1.00 C ATOM 569 CD2 PHE A 38 3.903 -6.123 3.971 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.040 -4.043 4.170 1.00 1.00 C ATOM 571 CE2 PHE A 38 3.833 -5.357 5.140 1.00 1.00 C ATOM 572 CZ PHE A 38 2.901 -4.316 5.239 1.00 1.00 C ATOM 0 H PHE A 38 2.591 -4.703 -0.195 1.00 1.00 H new ATOM 0 HA PHE A 38 5.018 -5.839 1.079 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.121 -6.801 1.216 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.495 -7.672 1.869 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.446 -4.598 2.176 1.00 1.00 H new ATOM 0 HD2 PHE A 38 4.621 -6.926 3.894 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.321 -3.241 4.247 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.497 -5.568 5.965 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.847 -3.724 6.141 1.00 1.00 H new ATOM 582 N TYR A 39 4.974 -7.909 -0.505 1.00 1.00 N ATOM 583 CA TYR A 39 5.183 -8.813 -1.630 1.00 1.00 C ATOM 584 C TYR A 39 4.219 -9.991 -1.553 1.00 1.00 C ATOM 585 O TYR A 39 4.145 -10.677 -0.533 1.00 1.00 O ATOM 586 CB TYR A 39 6.624 -9.328 -1.628 1.00 1.00 C ATOM 587 CG TYR A 39 7.572 -8.179 -1.871 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.976 -7.367 -0.804 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.045 -7.923 -3.163 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.854 -6.301 -1.029 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.924 -6.855 -3.388 1.00 1.00 C ATOM 592 CZ TYR A 39 9.328 -6.045 -2.322 1.00 1.00 C ATOM 593 OH TYR A 39 10.193 -4.993 -2.544 1.00 1.00 O ATOM 0 H TYR A 39 5.488 -8.156 0.341 1.00 1.00 H new ATOM 0 HA TYR A 39 4.997 -8.264 -2.553 1.00 1.00 H new ATOM 0 HB2 TYR A 39 6.850 -9.803 -0.673 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.751 -10.087 -2.400 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.610 -7.564 0.193 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.733 -8.548 -3.986 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.166 -5.676 -0.206 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.289 -6.657 -4.385 1.00 1.00 H new ATOM 0 HH TYR A 39 10.426 -4.956 -3.495 1.00 1.00 H new ATOM 603 N ASP A 40 3.483 -10.221 -2.635 1.00 1.00 N ATOM 604 CA ASP A 40 2.530 -11.324 -2.679 1.00 1.00 C ATOM 605 C ASP A 40 3.166 -12.555 -3.316 1.00 1.00 C ATOM 606 O ASP A 40 4.379 -12.604 -3.520 1.00 1.00 O ATOM 607 CB ASP A 40 1.293 -10.914 -3.479 1.00 1.00 C ATOM 608 CG ASP A 40 1.686 -10.596 -4.919 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.806 -10.907 -5.288 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.861 -10.047 -5.629 1.00 1.00 O ATOM 0 H ASP A 40 3.527 -9.663 -3.488 1.00 1.00 H new ATOM 0 HA ASP A 40 2.237 -11.568 -1.658 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.556 -11.717 -3.463 1.00 1.00 H new ATOM 0 HB3 ASP A 40 0.825 -10.043 -3.020 1.00 1.00 H new ATOM 615 N GLU A 41 2.338 -13.548 -3.629 1.00 1.00 N ATOM 616 CA GLU A 41 2.830 -14.774 -4.246 1.00 1.00 C ATOM 617 C GLU A 41 3.330 -14.497 -5.661 1.00 1.00 C ATOM 618 O GLU A 41 4.293 -15.110 -6.120 1.00 1.00 O ATOM 619 CB GLU A 41 1.715 -15.819 -4.293 1.00 1.00 C ATOM 620 CG GLU A 41 1.311 -16.201 -2.868 1.00 1.00 C ATOM 621 CD GLU A 41 0.474 -15.088 -2.248 1.00 1.00 C ATOM 622 OE1 GLU A 41 -0.029 -14.264 -2.994 1.00 1.00 O ATOM 623 OE2 GLU A 41 0.348 -15.073 -1.034 1.00 1.00 O ATOM 0 H GLU A 41 1.331 -13.528 -3.467 1.00 1.00 H new ATOM 0 HA GLU A 41 3.658 -15.154 -3.647 1.00 1.00 H new ATOM 0 HB2 GLU A 41 0.854 -15.423 -4.832 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.053 -16.702 -4.835 1.00 1.00 H new ATOM 0 HG2 GLU A 41 0.743 -17.131 -2.879 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.201 -16.378 -2.264 1.00 1.00 H new ATOM 630 N LYS A 42 2.669 -13.569 -6.345 1.00 1.00 N ATOM 631 CA LYS A 42 3.052 -13.217 -7.708 1.00 1.00 C ATOM 632 C LYS A 42 4.245 -12.266 -7.702 1.00 1.00 C ATOM 633 O LYS A 42 4.610 -11.706 -8.735 1.00 1.00 O ATOM 634 CB LYS A 42 1.877 -12.552 -8.427 1.00 1.00 C ATOM 635 CG LYS A 42 0.651 -13.463 -8.357 1.00 1.00 C ATOM 636 CD LYS A 42 -0.505 -12.822 -9.128 1.00 1.00 C ATOM 637 CE LYS A 42 -1.771 -13.659 -8.941 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.956 -12.873 -9.388 1.00 1.00 N ATOM 0 H LYS A 42 1.870 -13.050 -5.981 1.00 1.00 H new ATOM 0 HA LYS A 42 3.330 -14.131 -8.232 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.654 -11.589 -7.967 1.00 1.00 H new ATOM 0 HB3 LYS A 42 2.138 -12.356 -9.467 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.886 -14.440 -8.779 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.364 -13.625 -7.318 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -0.673 -11.805 -8.773 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.255 -12.753 -10.187 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -1.697 -14.583 -9.514 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -1.882 -13.941 -7.894 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -3.818 -13.441 -9.261 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -3.029 -12.003 -8.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -2.849 -12.625 -10.392 1.00 1.00 H new ATOM 652 N ARG A 43 4.843 -12.084 -6.529 1.00 1.00 N ATOM 653 CA ARG A 43 5.988 -11.189 -6.397 1.00 1.00 C ATOM 654 C ARG A 43 5.588 -9.762 -6.760 1.00 1.00 C ATOM 655 O ARG A 43 6.441 -8.920 -7.045 1.00 1.00 O ATOM 656 CB ARG A 43 7.128 -11.653 -7.306 1.00 1.00 C ATOM 657 CG ARG A 43 7.285 -13.171 -7.190 1.00 1.00 C ATOM 658 CD ARG A 43 7.447 -13.558 -5.719 1.00 1.00 C ATOM 659 NE ARG A 43 8.246 -12.559 -5.019 1.00 1.00 N ATOM 660 CZ ARG A 43 9.574 -12.630 -4.999 1.00 1.00 C ATOM 661 NH1 ARG A 43 10.184 -13.605 -5.618 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.267 -11.725 -4.365 1.00 1.00 N ATOM 0 H ARG A 43 4.557 -12.540 -5.663 1.00 1.00 H new ATOM 0 HA ARG A 43 6.327 -11.210 -5.361 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.920 -11.376 -8.339 1.00 1.00 H new ATOM 0 HB3 ARG A 43 8.057 -11.158 -7.024 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.414 -13.671 -7.614 1.00 1.00 H new ATOM 0 HG3 ARG A 43 8.152 -13.502 -7.761 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.468 -13.645 -5.249 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.925 -14.535 -5.643 1.00 1.00 H new ATOM 0 HE ARG A 43 7.778 -11.792 -4.536 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.642 -14.311 -6.116 1.00 1.00 H new ATOM 0 HH12 ARG A 43 11.202 -13.660 -5.603 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.791 -10.962 -3.884 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.285 -11.780 -4.350 1.00 1.00 H new ATOM 676 N ASN A 44 4.286 -9.498 -6.745 1.00 1.00 N ATOM 677 CA ASN A 44 3.781 -8.169 -7.066 1.00 1.00 C ATOM 678 C ASN A 44 3.664 -7.328 -5.800 1.00 1.00 C ATOM 679 O ASN A 44 3.424 -7.856 -4.714 1.00 1.00 O ATOM 680 CB ASN A 44 2.409 -8.278 -7.740 1.00 1.00 C ATOM 681 CG ASN A 44 2.447 -7.606 -9.108 1.00 1.00 C ATOM 682 OD1 ASN A 44 3.421 -7.749 -9.847 1.00 1.00 O ATOM 683 ND2 ASN A 44 1.436 -6.874 -9.493 1.00 1.00 N ATOM 0 H ASN A 44 3.565 -10.182 -6.515 1.00 1.00 H new ATOM 0 HA ASN A 44 4.480 -7.687 -7.749 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.130 -9.326 -7.848 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.649 -7.808 -7.116 1.00 1.00 H new ATOM 0 HD21 ASN A 44 1.453 -6.421 -10.406 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.629 -6.756 -8.880 1.00 1.00 H new ATOM 690 N LEU A 45 3.841 -6.020 -5.944 1.00 1.00 N ATOM 691 CA LEU A 45 3.762 -5.118 -4.800 1.00 1.00 C ATOM 692 C LEU A 45 2.312 -4.745 -4.504 1.00 1.00 C ATOM 693 O LEU A 45 1.722 -3.912 -5.192 1.00 1.00 O ATOM 694 CB LEU A 45 4.572 -3.850 -5.079 1.00 1.00 C ATOM 695 CG LEU A 45 5.967 -4.236 -5.576 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.710 -2.983 -6.040 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.748 -4.897 -4.437 1.00 1.00 C ATOM 0 H LEU A 45 4.039 -5.562 -6.834 1.00 1.00 H new ATOM 0 HA LEU A 45 4.175 -5.630 -3.931 1.00 1.00 H new ATOM 0 HB2 LEU A 45 4.065 -3.238 -5.825 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.650 -3.249 -4.173 1.00 1.00 H new ATOM 0 HG LEU A 45 5.875 -4.933 -6.409 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.703 -3.259 -6.394 1.00 1.00 H new ATOM 0 HD12 LEU A 45 6.155 -2.510 -6.850 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.802 -2.285 -5.208 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.742 -5.173 -4.789 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.839 -4.199 -3.605 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.220 -5.791 -4.105 1.00 1.00 H new ATOM 709 N GLN A 46 1.743 -5.369 -3.476 1.00 1.00 N ATOM 710 CA GLN A 46 0.364 -5.091 -3.094 1.00 1.00 C ATOM 711 C GLN A 46 0.299 -3.894 -2.151 1.00 1.00 C ATOM 712 O GLN A 46 0.913 -3.896 -1.085 1.00 1.00 O ATOM 713 CB GLN A 46 -0.245 -6.319 -2.411 1.00 1.00 C ATOM 714 CG GLN A 46 -0.487 -7.413 -3.454 1.00 1.00 C ATOM 715 CD GLN A 46 -1.618 -7.001 -4.389 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.323 -6.028 -4.121 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.834 -7.687 -5.478 1.00 1.00 N ATOM 0 H GLN A 46 2.212 -6.065 -2.897 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.204 -4.858 -3.995 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.424 -6.685 -1.632 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.183 -6.051 -1.925 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.424 -7.589 -4.027 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.737 -8.351 -2.958 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -1.248 -8.493 -5.698 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.588 -7.417 -6.109 1.00 1.00 H new ATOM 726 N CYS A 47 -0.451 -2.872 -2.553 1.00 1.00 N ATOM 727 CA CYS A 47 -0.585 -1.667 -1.741 1.00 1.00 C ATOM 728 C CYS A 47 -1.663 -1.850 -0.675 1.00 1.00 C ATOM 729 O CYS A 47 -2.844 -1.993 -0.992 1.00 1.00 O ATOM 730 CB CYS A 47 -0.944 -0.478 -2.632 1.00 1.00 C ATOM 731 SG CYS A 47 0.276 -0.329 -3.961 1.00 1.00 S ATOM 0 H CYS A 47 -0.972 -2.854 -3.430 1.00 1.00 H new ATOM 0 HA CYS A 47 0.368 -1.479 -1.246 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -1.941 -0.613 -3.052 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -0.968 0.438 -2.042 1.00 1.00 H new ATOM 0 HG CYS A 47 1.469 -0.515 -3.478 1.00 1.00 H new ATOM 736 N ILE A 48 -1.248 -1.841 0.587 1.00 1.00 N ATOM 737 CA ILE A 48 -2.189 -1.998 1.690 1.00 1.00 C ATOM 738 C ILE A 48 -2.345 -0.688 2.455 1.00 1.00 C ATOM 739 O ILE A 48 -1.430 -0.253 3.153 1.00 1.00 O ATOM 740 CB ILE A 48 -1.699 -3.090 2.645 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.413 -4.369 1.856 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.779 -3.370 3.694 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.978 -5.476 2.819 1.00 1.00 C ATOM 0 H ILE A 48 -0.275 -1.728 0.870 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.157 -2.282 1.276 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.787 -2.757 3.140 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.303 -4.678 1.308 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.632 -4.187 1.118 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.432 -4.147 4.375 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.984 -2.459 4.257 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.691 -3.703 3.198 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.774 -6.388 2.257 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.076 -5.166 3.347 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.773 -5.664 3.540 1.00 1.00 H new ATOM 755 N CYS A 49 -3.510 -0.064 2.317 1.00 1.00 N ATOM 756 CA CYS A 49 -3.776 1.199 2.999 1.00 1.00 C ATOM 757 C CYS A 49 -4.002 0.967 4.490 1.00 1.00 C ATOM 758 O CYS A 49 -4.856 0.170 4.881 1.00 1.00 O ATOM 759 CB CYS A 49 -5.007 1.870 2.394 1.00 1.00 C ATOM 760 SG CYS A 49 -4.655 2.359 0.687 1.00 1.00 S ATOM 0 H CYS A 49 -4.280 -0.408 1.744 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.909 1.848 2.871 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.856 1.186 2.419 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.284 2.744 2.984 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.400 1.669 -0.125 1.00 1.00 H new ATOM 765 N ASP A 50 -3.227 1.662 5.317 1.00 1.00 N ATOM 766 CA ASP A 50 -3.361 1.531 6.767 1.00 1.00 C ATOM 767 C ASP A 50 -4.065 2.741 7.366 1.00 1.00 C ATOM 768 O ASP A 50 -3.897 3.864 6.892 1.00 1.00 O ATOM 769 CB ASP A 50 -1.981 1.402 7.409 1.00 1.00 C ATOM 770 CG ASP A 50 -1.260 2.745 7.342 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.931 3.760 7.433 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.047 2.739 7.206 1.00 1.00 O ATOM 0 H ASP A 50 -2.506 2.316 5.014 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.955 0.639 6.966 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.079 1.082 8.446 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.398 0.639 6.893 1.00 1.00 H new ATOM 777 N TYR A 51 -4.837 2.509 8.422 1.00 1.00 N ATOM 778 CA TYR A 51 -5.533 3.602 9.097 1.00 1.00 C ATOM 779 C TYR A 51 -4.924 3.844 10.471 1.00 1.00 C ATOM 780 O TYR A 51 -5.251 3.153 11.434 1.00 1.00 O ATOM 781 CB TYR A 51 -7.021 3.280 9.265 1.00 1.00 C ATOM 782 CG TYR A 51 -7.714 3.345 7.927 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.375 2.436 6.921 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.701 4.312 7.694 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.021 2.491 5.681 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.347 4.368 6.454 1.00 1.00 C ATOM 787 CZ TYR A 51 -9.007 3.458 5.447 1.00 1.00 C ATOM 788 OH TYR A 51 -9.645 3.512 4.224 1.00 1.00 O ATOM 0 H TYR A 51 -4.997 1.586 8.826 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.427 4.496 8.482 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.141 2.287 9.698 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.479 3.987 9.957 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.614 1.691 7.101 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.963 5.014 8.472 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.759 1.788 4.904 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.108 5.113 6.274 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.301 4.240 4.229 1.00 1.00 H new ATOM 798 N CYS A 52 -4.040 4.831 10.557 1.00 1.00 N ATOM 799 CA CYS A 52 -3.417 5.175 11.830 1.00 1.00 C ATOM 800 C CYS A 52 -2.311 4.188 12.203 1.00 1.00 C ATOM 801 O CYS A 52 -1.130 4.532 12.189 1.00 1.00 O ATOM 802 CB CYS A 52 -4.479 5.189 12.928 1.00 1.00 C ATOM 803 SG CYS A 52 -6.018 5.870 12.262 1.00 1.00 S ATOM 0 H CYS A 52 -3.740 5.403 9.768 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.966 6.162 11.728 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.646 4.179 13.301 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.138 5.788 13.772 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.926 5.882 13.192 1.00 1.00 H new ATOM 808 N GLU A 53 -2.702 2.966 12.556 1.00 1.00 N ATOM 809 CA GLU A 53 -1.730 1.949 12.951 1.00 1.00 C ATOM 810 C GLU A 53 -0.863 1.533 11.766 1.00 1.00 C ATOM 811 O GLU A 53 -1.369 1.272 10.675 1.00 1.00 O ATOM 812 CB GLU A 53 -2.454 0.723 13.512 1.00 1.00 C ATOM 813 CG GLU A 53 -3.255 1.126 14.752 1.00 1.00 C ATOM 814 CD GLU A 53 -2.307 1.548 15.870 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.136 1.221 15.782 1.00 1.00 O ATOM 816 OE2 GLU A 53 -2.769 2.192 16.798 1.00 1.00 O ATOM 0 H GLU A 53 -3.674 2.658 12.577 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.086 2.376 13.720 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.119 0.303 12.757 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -1.733 -0.053 13.768 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -3.931 1.946 14.508 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.873 0.291 15.083 1.00 1.00 H new ATOM 823 N TYR A 54 0.447 1.472 11.993 1.00 1.00 N ATOM 824 CA TYR A 54 1.377 1.081 10.940 1.00 1.00 C ATOM 825 C TYR A 54 2.568 0.335 11.530 1.00 1.00 C ATOM 826 CB TYR A 54 1.869 2.320 10.190 1.00 1.00 C ATOM 827 CG TYR A 54 2.785 3.120 11.086 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.257 4.119 11.913 1.00 1.00 C ATOM 829 CD2 TYR A 54 4.161 2.864 11.088 1.00 1.00 C ATOM 830 CE1 TYR A 54 3.105 4.861 12.744 1.00 1.00 C ATOM 831 CE2 TYR A 54 5.009 3.606 11.918 1.00 1.00 C ATOM 832 CZ TYR A 54 4.482 4.604 12.747 1.00 1.00 C ATOM 833 OH TYR A 54 5.318 5.335 13.565 1.00 1.00 O ATOM 0 H TYR A 54 0.884 1.687 12.889 1.00 1.00 H new ATOM 0 HA TYR A 54 0.856 0.421 10.246 1.00 1.00 H new ATOM 0 HB2 TYR A 54 2.397 2.024 9.284 1.00 1.00 H new ATOM 0 HB3 TYR A 54 1.021 2.931 9.880 1.00 1.00 H new ATOM 0 HD1 TYR A 54 1.195 4.317 11.910 1.00 1.00 H new ATOM 0 HD2 TYR A 54 4.568 2.094 10.449 1.00 1.00 H new ATOM 0 HE1 TYR A 54 2.698 5.631 13.382 1.00 1.00 H new ATOM 0 HE2 TYR A 54 6.071 3.409 11.919 1.00 1.00 H new ATOM 0 HH TYR A 54 6.241 5.029 13.446 1.00 1.00 H new TER 843 TYR A 54