USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 456 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 22 ASN : amide:sc= 1.17 K(o=1.9,f=-1.5) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.754 K(o=1.9,f=-6.3!) USER MOD Set 2.1: A 14 THR OG1 : rot -150:sc= 0 USER MOD Set 2.2: A 59 LYS NZ :NH3+ 179:sc= -0.0198 (180deg=-0.022) USER MOD Set 3.1: A 8 SER OG : rot -70:sc= 0.143 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= -0.413 USER MOD Single : A 1 ARG N :NH3+ -177:sc= 1.32 (180deg=1.17) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -1.25 K(o=-1.2,f=-3.6!) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.328 F(o=-2,f=-0.33) USER MOD Single : A 7 GLN : amide:sc= -0.584 X(o=-0.58,f=-0.9) USER MOD Single : A 10 THR OG1 : rot -79:sc= 0.532 USER MOD Single : A 13 THR OG1 : rot 132:sc= 0.363 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 26:sc= 1.24 USER MOD Single : A 23 SER OG : rot 180:sc= 0.097 USER MOD Single : A 25 TYR OH : rot -34:sc= 1.21 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -2.27! (180deg=-3.15) USER MOD Single : A 28 TYR OH : rot 30:sc= 1.19 USER MOD Single : A 32 HIS : no HD1:sc= -0.23 X(o=-0.23,f=-0.21) USER MOD Single : A 35 THR OG1 : rot 2:sc= 0.196 USER MOD Single : A 45 LYS NZ :NH3+ 153:sc= -0.402 (180deg=-1.68!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.159 K(o=-0.16,f=-0.79) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= 1.94 K(o=1.9,f=-12!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.694 4.636 12.079 1.00 0.66 N ATOM 2 CA ARG A 1 -3.092 5.295 10.903 1.00 0.52 C ATOM 3 C ARG A 1 -4.185 5.499 9.850 1.00 0.41 C ATOM 4 O ARG A 1 -5.239 4.877 9.974 1.00 0.55 O ATOM 5 CB ARG A 1 -1.940 4.424 10.376 1.00 0.67 C ATOM 6 CG ARG A 1 -1.064 5.053 9.287 1.00 1.34 C ATOM 7 CD ARG A 1 -0.180 6.192 9.822 1.00 0.71 C ATOM 8 NE ARG A 1 1.227 5.780 9.826 1.00 0.90 N ATOM 9 CZ ARG A 1 2.318 6.554 9.922 1.00 1.81 C ATOM 10 NH1 ARG A 1 2.211 7.873 10.111 1.00 2.62 N ATOM 11 NH2 ARG A 1 3.514 5.975 9.805 1.00 2.08 N ATOM 0 H1 ARG A 1 -2.977 4.535 12.825 1.00 0.66 H new ATOM 0 H2 ARG A 1 -4.484 5.212 12.433 1.00 0.66 H new ATOM 0 H3 ARG A 1 -4.046 3.696 11.808 1.00 0.66 H new ATOM 0 HA ARG A 1 -2.679 6.270 11.162 1.00 0.52 H new ATOM 0 HB2 ARG A 1 -1.301 4.154 11.217 1.00 0.67 H new ATOM 0 HB3 ARG A 1 -2.361 3.498 9.985 1.00 0.67 H new ATOM 0 HG2 ARG A 1 -0.431 4.283 8.846 1.00 1.34 H new ATOM 0 HG3 ARG A 1 -1.701 5.437 8.490 1.00 1.34 H new ATOM 0 HD2 ARG A 1 -0.305 7.081 9.203 1.00 0.71 H new ATOM 0 HD3 ARG A 1 -0.491 6.460 10.832 1.00 0.71 H new ATOM 0 HE ARG A 1 1.398 4.778 9.746 1.00 0.90 H new ATOM 0 HH11 ARG A 1 1.290 8.305 10.184 1.00 2.62 H new ATOM 0 HH12 ARG A 1 3.051 8.448 10.182 1.00 2.62 H new ATOM 0 HH21 ARG A 1 3.581 4.970 9.647 1.00 2.08 H new ATOM 0 HH22 ARG A 1 4.362 6.538 9.874 1.00 2.08 H new ATOM 25 N ILE A 2 -3.968 6.368 8.856 1.00 0.37 N ATOM 26 CA ILE A 2 -4.816 6.495 7.676 1.00 0.39 C ATOM 27 C ILE A 2 -3.955 6.186 6.453 1.00 0.46 C ATOM 28 O ILE A 2 -2.814 6.637 6.385 1.00 0.56 O ATOM 29 CB ILE A 2 -5.469 7.890 7.593 1.00 0.48 C ATOM 30 CG1 ILE A 2 -6.443 8.163 8.757 1.00 0.63 C ATOM 31 CG2 ILE A 2 -6.270 8.022 6.288 1.00 0.61 C ATOM 32 CD1 ILE A 2 -5.781 8.687 10.034 1.00 1.90 C ATOM 0 H ILE A 2 -3.179 7.015 8.854 1.00 0.37 H new ATOM 0 HA ILE A 2 -5.645 5.789 7.728 1.00 0.39 H new ATOM 0 HB ILE A 2 -4.651 8.609 7.638 1.00 0.48 H new ATOM 0 HG12 ILE A 2 -7.189 8.886 8.427 1.00 0.63 H new ATOM 0 HG13 ILE A 2 -6.975 7.241 8.992 1.00 0.63 H new ATOM 0 HG21 ILE A 2 -6.727 9.011 6.240 1.00 0.61 H new ATOM 0 HG22 ILE A 2 -5.603 7.889 5.436 1.00 0.61 H new ATOM 0 HG23 ILE A 2 -7.049 7.261 6.261 1.00 0.61 H new ATOM 0 HD11 ILE A 2 -6.542 8.850 10.797 1.00 1.90 H new ATOM 0 HD12 ILE A 2 -5.056 7.957 10.394 1.00 1.90 H new ATOM 0 HD13 ILE A 2 -5.273 9.628 9.821 1.00 1.90 H new ATOM 44 N CYS A 3 -4.497 5.431 5.496 1.00 0.49 N ATOM 45 CA CYS A 3 -3.812 5.015 4.277 1.00 0.57 C ATOM 46 C CYS A 3 -4.749 5.233 3.087 1.00 0.45 C ATOM 47 O CYS A 3 -5.967 5.294 3.264 1.00 0.53 O ATOM 48 CB CYS A 3 -3.412 3.537 4.379 1.00 0.73 C ATOM 49 SG CYS A 3 -2.172 3.109 5.634 1.00 1.41 S ATOM 0 H CYS A 3 -5.454 5.083 5.552 1.00 0.49 H new ATOM 0 HA CYS A 3 -2.906 5.606 4.140 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -4.312 2.955 4.578 1.00 0.73 H new ATOM 0 HB3 CYS A 3 -3.035 3.219 3.407 1.00 0.73 H new ATOM 54 N TYR A 4 -4.180 5.360 1.883 1.00 0.40 N ATOM 55 CA TYR A 4 -4.911 5.406 0.622 1.00 0.48 C ATOM 56 C TYR A 4 -5.358 3.996 0.226 1.00 0.52 C ATOM 57 O TYR A 4 -4.623 3.032 0.444 1.00 0.55 O ATOM 58 CB TYR A 4 -4.042 6.039 -0.481 1.00 0.66 C ATOM 59 CG TYR A 4 -4.078 7.558 -0.568 1.00 0.60 C ATOM 60 CD1 TYR A 4 -5.209 8.210 -1.095 1.00 1.53 C ATOM 61 CD2 TYR A 4 -2.950 8.322 -0.216 1.00 1.97 C ATOM 62 CE1 TYR A 4 -5.250 9.611 -1.194 1.00 1.63 C ATOM 63 CE2 TYR A 4 -2.973 9.722 -0.368 1.00 1.96 C ATOM 64 CZ TYR A 4 -4.131 10.370 -0.817 1.00 0.82 C ATOM 65 OH TYR A 4 -4.158 11.730 -0.909 1.00 1.03 O ATOM 0 H TYR A 4 -3.170 5.435 1.761 1.00 0.40 H new ATOM 0 HA TYR A 4 -5.798 6.027 0.748 1.00 0.48 H new ATOM 0 HB2 TYR A 4 -3.009 5.728 -0.326 1.00 0.66 H new ATOM 0 HB3 TYR A 4 -4.356 5.632 -1.442 1.00 0.66 H new ATOM 0 HD1 TYR A 4 -6.055 7.627 -1.427 1.00 1.53 H new ATOM 0 HD2 TYR A 4 -2.067 7.835 0.171 1.00 1.97 H new ATOM 0 HE1 TYR A 4 -6.140 10.102 -1.559 1.00 1.63 H new ATOM 0 HE2 TYR A 4 -2.091 10.301 -0.137 1.00 1.96 H new ATOM 0 HH TYR A 4 -3.301 12.095 -0.606 1.00 1.03 H new ATOM 75 N ASN A 5 -6.554 3.886 -0.368 1.00 0.69 N ATOM 76 CA ASN A 5 -7.150 2.617 -0.784 1.00 0.84 C ATOM 77 C ASN A 5 -7.993 2.809 -2.058 1.00 1.14 C ATOM 78 O ASN A 5 -9.136 2.358 -2.146 1.00 1.80 O ATOM 79 CB ASN A 5 -7.952 2.000 0.377 1.00 0.77 C ATOM 80 CG ASN A 5 -9.299 2.678 0.606 1.00 0.95 C ATOM 81 OD1 ASN A 5 -9.403 3.899 0.603 1.00 2.09 O ATOM 82 ND2 ASN A 5 -10.354 1.893 0.797 1.00 1.70 N ATOM 0 H ASN A 5 -7.142 4.693 -0.575 1.00 0.69 H new ATOM 0 HA ASN A 5 -6.360 1.909 -1.036 1.00 0.84 H new ATOM 0 HB2 ASN A 5 -8.115 0.942 0.175 1.00 0.77 H new ATOM 0 HB3 ASN A 5 -7.361 2.062 1.291 1.00 0.77 H new ATOM 0 HD21 ASN A 5 -11.276 2.304 0.945 1.00 1.70 H new ATOM 0 HD22 ASN A 5 -10.242 0.879 0.795 1.00 1.70 H new ATOM 89 N HIS A 6 -7.419 3.498 -3.048 1.00 0.81 N ATOM 90 CA HIS A 6 -7.976 3.653 -4.394 1.00 0.94 C ATOM 91 C HIS A 6 -7.270 2.680 -5.328 1.00 0.95 C ATOM 92 O HIS A 6 -6.138 2.285 -5.057 1.00 0.89 O ATOM 93 CB HIS A 6 -7.886 5.103 -4.906 1.00 0.95 C ATOM 94 CG HIS A 6 -6.536 5.791 -4.835 1.00 0.87 C ATOM 95 ND1 HIS A 6 -5.852 6.054 -3.683 1.00 1.71 N flip ATOM 96 CD2 HIS A 6 -5.868 6.430 -5.872 1.00 1.10 C flip ATOM 97 CE1 HIS A 6 -4.723 6.771 -4.027 1.00 1.31 C flip ATOM 98 NE2 HIS A 6 -4.761 7.012 -5.349 1.00 0.75 N flip ATOM 0 H HIS A 6 -6.527 3.978 -2.931 1.00 0.81 H new ATOM 0 HA HIS A 6 -9.041 3.421 -4.362 1.00 0.94 H new ATOM 0 HB2 HIS A 6 -8.214 5.113 -5.946 1.00 0.95 H new ATOM 0 HB3 HIS A 6 -8.599 5.703 -4.341 1.00 0.95 H new ATOM 0 HD2 HIS A 6 -6.175 6.458 -6.907 1.00 1.10 H new ATOM 0 HE1 HIS A 6 -3.943 7.085 -3.349 1.00 1.31 H new ATOM 0 HE2 HIS A 6 -4.069 7.546 -5.874 1.00 0.75 H new ATOM 107 N GLN A 7 -7.914 2.289 -6.425 1.00 1.16 N ATOM 108 CA GLN A 7 -7.394 1.246 -7.288 1.00 1.08 C ATOM 109 C GLN A 7 -6.529 1.870 -8.385 1.00 0.80 C ATOM 110 O GLN A 7 -6.181 3.057 -8.350 1.00 1.25 O ATOM 111 CB GLN A 7 -8.548 0.386 -7.846 1.00 1.67 C ATOM 112 CG GLN A 7 -9.808 0.312 -6.966 1.00 3.17 C ATOM 113 CD GLN A 7 -9.492 -0.019 -5.507 1.00 3.78 C ATOM 114 OE1 GLN A 7 -8.538 -0.731 -5.215 1.00 3.98 O ATOM 115 NE2 GLN A 7 -10.257 0.540 -4.575 1.00 5.18 N ATOM 0 H GLN A 7 -8.802 2.685 -6.734 1.00 1.16 H new ATOM 0 HA GLN A 7 -6.755 0.573 -6.717 1.00 1.08 H new ATOM 0 HB2 GLN A 7 -8.831 0.779 -8.822 1.00 1.67 H new ATOM 0 HB3 GLN A 7 -8.178 -0.627 -8.006 1.00 1.67 H new ATOM 0 HG2 GLN A 7 -10.334 1.265 -7.012 1.00 3.17 H new ATOM 0 HG3 GLN A 7 -10.482 -0.444 -7.368 1.00 3.17 H new ATOM 0 HE21 GLN A 7 -11.045 1.128 -4.847 1.00 5.18 H new ATOM 0 HE22 GLN A 7 -10.056 0.381 -3.588 1.00 5.18 H new ATOM 124 N SER A 8 -6.161 1.068 -9.375 1.00 0.77 N ATOM 125 CA SER A 8 -5.556 1.568 -10.592 1.00 1.05 C ATOM 126 C SER A 8 -6.487 2.584 -11.247 1.00 1.87 C ATOM 127 O SER A 8 -7.668 2.296 -11.436 1.00 2.24 O ATOM 128 CB SER A 8 -5.282 0.398 -11.542 1.00 0.99 C ATOM 129 OG SER A 8 -4.135 0.696 -12.308 1.00 1.82 O ATOM 0 H SER A 8 -6.275 0.055 -9.353 1.00 0.77 H new ATOM 0 HA SER A 8 -4.612 2.061 -10.360 1.00 1.05 H new ATOM 0 HB2 SER A 8 -5.130 -0.521 -10.976 1.00 0.99 H new ATOM 0 HB3 SER A 8 -6.139 0.232 -12.194 1.00 0.99 H new ATOM 0 HG SER A 8 -4.342 1.414 -12.942 1.00 1.82 H new ATOM 135 N THR A 9 -5.953 3.752 -11.616 1.00 2.72 N ATOM 136 CA THR A 9 -6.627 4.729 -12.465 1.00 3.72 C ATOM 137 C THR A 9 -8.066 5.012 -12.003 1.00 2.72 C ATOM 138 O THR A 9 -8.972 5.118 -12.824 1.00 3.17 O ATOM 139 CB THR A 9 -6.519 4.279 -13.941 1.00 5.21 C ATOM 140 OG1 THR A 9 -6.667 2.874 -14.083 1.00 5.23 O ATOM 141 CG2 THR A 9 -5.147 4.651 -14.508 1.00 7.06 C ATOM 0 H THR A 9 -5.021 4.047 -11.325 1.00 2.72 H new ATOM 0 HA THR A 9 -6.125 5.693 -12.376 1.00 3.72 H new ATOM 0 HB THR A 9 -7.321 4.785 -14.478 1.00 5.21 H new ATOM 0 HG1 THR A 9 -6.594 2.631 -15.030 1.00 5.23 H new ATOM 0 HG21 THR A 9 -5.083 4.329 -15.547 1.00 7.06 H new ATOM 0 HG22 THR A 9 -5.012 5.731 -14.454 1.00 7.06 H new ATOM 0 HG23 THR A 9 -4.367 4.158 -13.927 1.00 7.06 H new ATOM 149 N THR A 10 -8.272 5.131 -10.687 1.00 1.98 N ATOM 150 CA THR A 10 -9.589 5.336 -10.093 1.00 1.66 C ATOM 151 C THR A 10 -9.518 6.346 -8.942 1.00 1.40 C ATOM 152 O THR A 10 -8.452 6.584 -8.364 1.00 1.38 O ATOM 153 CB THR A 10 -10.170 3.989 -9.634 1.00 2.58 C ATOM 154 OG1 THR A 10 -9.138 3.174 -9.131 1.00 3.40 O ATOM 155 CG2 THR A 10 -10.843 3.232 -10.784 1.00 2.71 C ATOM 0 H THR A 10 -7.519 5.087 -10.001 1.00 1.98 H new ATOM 0 HA THR A 10 -10.257 5.755 -10.845 1.00 1.66 H new ATOM 0 HB THR A 10 -10.914 4.207 -8.868 1.00 2.58 H new ATOM 0 HG1 THR A 10 -8.644 2.774 -9.877 1.00 3.40 H new ATOM 0 HG21 THR A 10 -11.239 2.286 -10.414 1.00 2.71 H new ATOM 0 HG22 THR A 10 -11.657 3.833 -11.188 1.00 2.71 H new ATOM 0 HG23 THR A 10 -10.112 3.037 -11.569 1.00 2.71 H new ATOM 163 N ARG A 11 -10.674 6.960 -8.656 1.00 1.41 N ATOM 164 CA ARG A 11 -10.848 8.062 -7.718 1.00 1.39 C ATOM 165 C ARG A 11 -10.210 7.770 -6.359 1.00 1.33 C ATOM 166 O ARG A 11 -10.344 6.670 -5.829 1.00 1.43 O ATOM 167 CB ARG A 11 -12.351 8.353 -7.558 1.00 1.64 C ATOM 168 CG ARG A 11 -12.607 9.536 -6.609 1.00 1.82 C ATOM 169 CD ARG A 11 -14.090 9.918 -6.535 1.00 2.26 C ATOM 170 NE ARG A 11 -14.971 8.783 -6.206 1.00 3.48 N ATOM 171 CZ ARG A 11 -15.134 8.228 -4.992 1.00 4.87 C ATOM 172 NH1 ARG A 11 -14.346 8.581 -3.970 1.00 5.21 N ATOM 173 NH2 ARG A 11 -16.097 7.317 -4.808 1.00 6.54 N ATOM 0 H ARG A 11 -11.551 6.684 -9.097 1.00 1.41 H new ATOM 0 HA ARG A 11 -10.340 8.938 -8.121 1.00 1.39 H new ATOM 0 HB2 ARG A 11 -12.785 8.570 -8.534 1.00 1.64 H new ATOM 0 HB3 ARG A 11 -12.854 7.465 -7.176 1.00 1.64 H new ATOM 0 HG2 ARG A 11 -12.250 9.281 -5.611 1.00 1.82 H new ATOM 0 HG3 ARG A 11 -12.029 10.398 -6.943 1.00 1.82 H new ATOM 0 HD2 ARG A 11 -14.220 10.698 -5.785 1.00 2.26 H new ATOM 0 HD3 ARG A 11 -14.397 10.341 -7.492 1.00 2.26 H new ATOM 0 HE ARG A 11 -15.509 8.380 -6.973 1.00 3.48 H new ATOM 0 HH11 ARG A 11 -13.613 9.277 -4.108 1.00 5.21 H new ATOM 0 HH12 ARG A 11 -14.478 8.154 -3.053 1.00 5.21 H new ATOM 0 HH21 ARG A 11 -16.700 7.049 -5.585 1.00 6.54 H new ATOM 0 HH22 ARG A 11 -16.227 6.891 -3.890 1.00 6.54 H new ATOM 187 N ALA A 12 -9.553 8.783 -5.790 1.00 1.33 N ATOM 188 CA ALA A 12 -8.946 8.721 -4.472 1.00 1.47 C ATOM 189 C ALA A 12 -9.957 8.331 -3.386 1.00 1.08 C ATOM 190 O ALA A 12 -11.090 8.819 -3.361 1.00 1.19 O ATOM 191 CB ALA A 12 -8.288 10.064 -4.153 1.00 1.89 C ATOM 0 H ALA A 12 -9.429 9.686 -6.248 1.00 1.33 H new ATOM 0 HA ALA A 12 -8.187 7.939 -4.483 1.00 1.47 H new ATOM 0 HB1 ALA A 12 -7.832 10.020 -3.164 1.00 1.89 H new ATOM 0 HB2 ALA A 12 -7.521 10.279 -4.897 1.00 1.89 H new ATOM 0 HB3 ALA A 12 -9.041 10.851 -4.170 1.00 1.89 H new ATOM 197 N THR A 13 -9.503 7.473 -2.471 1.00 1.05 N ATOM 198 CA THR A 13 -10.168 7.060 -1.249 1.00 0.85 C ATOM 199 C THR A 13 -9.054 6.842 -0.230 1.00 0.80 C ATOM 200 O THR A 13 -7.975 6.371 -0.601 1.00 0.81 O ATOM 201 CB THR A 13 -10.930 5.743 -1.472 1.00 0.91 C ATOM 202 OG1 THR A 13 -10.191 4.899 -2.335 1.00 1.09 O ATOM 203 CG2 THR A 13 -12.315 5.974 -2.071 1.00 1.04 C ATOM 0 H THR A 13 -8.595 7.020 -2.579 1.00 1.05 H new ATOM 0 HA THR A 13 -10.891 7.805 -0.916 1.00 0.85 H new ATOM 0 HB THR A 13 -11.056 5.274 -0.496 1.00 0.91 H new ATOM 0 HG1 THR A 13 -10.138 4.000 -1.948 1.00 1.09 H new ATOM 0 HG21 THR A 13 -12.815 5.016 -2.211 1.00 1.04 H new ATOM 0 HG22 THR A 13 -12.904 6.596 -1.397 1.00 1.04 H new ATOM 0 HG23 THR A 13 -12.216 6.475 -3.034 1.00 1.04 H new ATOM 211 N THR A 14 -9.307 7.190 1.034 1.00 0.84 N ATOM 212 CA THR A 14 -8.442 6.848 2.149 1.00 0.77 C ATOM 213 C THR A 14 -9.307 6.196 3.221 1.00 0.92 C ATOM 214 O THR A 14 -10.470 6.576 3.353 1.00 1.38 O ATOM 215 CB THR A 14 -7.719 8.088 2.704 1.00 1.08 C ATOM 216 OG1 THR A 14 -8.618 9.118 3.074 1.00 1.52 O ATOM 217 CG2 THR A 14 -6.733 8.692 1.706 1.00 1.04 C ATOM 0 H THR A 14 -10.131 7.724 1.308 1.00 0.84 H new ATOM 0 HA THR A 14 -7.664 6.160 1.817 1.00 0.77 H new ATOM 0 HB THR A 14 -7.185 7.719 3.580 1.00 1.08 H new ATOM 0 HG1 THR A 14 -8.183 9.989 2.961 1.00 1.52 H new ATOM 0 HG21 THR A 14 -6.253 9.563 2.151 1.00 1.04 H new ATOM 0 HG22 THR A 14 -5.975 7.951 1.449 1.00 1.04 H new ATOM 0 HG23 THR A 14 -7.266 8.993 0.804 1.00 1.04 H new ATOM 225 N LYS A 15 -8.750 5.255 3.983 1.00 0.65 N ATOM 226 CA LYS A 15 -9.405 4.628 5.118 1.00 0.70 C ATOM 227 C LYS A 15 -8.390 4.473 6.247 1.00 0.55 C ATOM 228 O LYS A 15 -7.182 4.558 6.019 1.00 0.55 O ATOM 229 CB LYS A 15 -9.990 3.269 4.711 1.00 0.83 C ATOM 230 CG LYS A 15 -11.281 3.422 3.896 1.00 1.90 C ATOM 231 CD LYS A 15 -11.967 2.070 3.625 1.00 2.37 C ATOM 232 CE LYS A 15 -12.447 1.272 4.850 1.00 2.97 C ATOM 233 NZ LYS A 15 -13.314 2.051 5.755 1.00 4.08 N ATOM 0 H LYS A 15 -7.807 4.903 3.819 1.00 0.65 H new ATOM 0 HA LYS A 15 -10.230 5.252 5.462 1.00 0.70 H new ATOM 0 HB2 LYS A 15 -9.254 2.718 4.125 1.00 0.83 H new ATOM 0 HB3 LYS A 15 -10.193 2.679 5.605 1.00 0.83 H new ATOM 0 HG2 LYS A 15 -11.970 4.075 4.431 1.00 1.90 H new ATOM 0 HG3 LYS A 15 -11.053 3.908 2.947 1.00 1.90 H new ATOM 0 HD2 LYS A 15 -12.827 2.250 2.980 1.00 2.37 H new ATOM 0 HD3 LYS A 15 -11.273 1.444 3.064 1.00 2.37 H new ATOM 0 HE2 LYS A 15 -12.989 0.390 4.510 1.00 2.97 H new ATOM 0 HE3 LYS A 15 -11.579 0.918 5.406 1.00 2.97 H new ATOM 0 HZ1 LYS A 15 -13.602 1.456 6.558 1.00 4.08 H new ATOM 0 HZ2 LYS A 15 -12.793 2.879 6.107 1.00 4.08 H new ATOM 0 HZ3 LYS A 15 -14.159 2.368 5.239 1.00 4.08 H new ATOM 247 N SER A 16 -8.896 4.277 7.468 1.00 0.65 N ATOM 248 CA SER A 16 -8.057 4.045 8.631 1.00 0.55 C ATOM 249 C SER A 16 -7.641 2.577 8.707 1.00 0.66 C ATOM 250 O SER A 16 -8.374 1.700 8.255 1.00 1.17 O ATOM 251 CB SER A 16 -8.741 4.524 9.916 1.00 0.86 C ATOM 252 OG SER A 16 -7.799 4.586 10.970 1.00 0.85 O ATOM 0 H SER A 16 -9.896 4.276 7.670 1.00 0.65 H new ATOM 0 HA SER A 16 -7.148 4.636 8.525 1.00 0.55 H new ATOM 0 HB2 SER A 16 -9.186 5.506 9.757 1.00 0.86 H new ATOM 0 HB3 SER A 16 -9.552 3.846 10.181 1.00 0.86 H new ATOM 0 HG SER A 16 -6.902 4.719 10.599 1.00 0.85 H new ATOM 258 N CYS A 17 -6.462 2.342 9.281 1.00 0.45 N ATOM 259 CA CYS A 17 -5.883 1.038 9.562 1.00 0.83 C ATOM 260 C CYS A 17 -5.018 1.180 10.810 1.00 0.53 C ATOM 261 O CYS A 17 -4.630 2.300 11.155 1.00 0.44 O ATOM 262 CB CYS A 17 -5.095 0.524 8.376 1.00 1.40 C ATOM 263 SG CYS A 17 -6.080 -0.443 7.204 1.00 3.12 S ATOM 0 H CYS A 17 -5.853 3.105 9.578 1.00 0.45 H new ATOM 0 HA CYS A 17 -6.665 0.300 9.742 1.00 0.83 H new ATOM 0 HB2 CYS A 17 -4.653 1.371 7.852 1.00 1.40 H new ATOM 0 HB3 CYS A 17 -4.272 -0.092 8.738 1.00 1.40 H new ATOM 268 N GLU A 20 -4.748 0.085 11.519 1.00 0.63 N ATOM 269 CA GLU A 20 -4.032 0.144 12.781 1.00 0.64 C ATOM 270 C GLU A 20 -2.526 0.276 12.547 1.00 0.49 C ATOM 271 O GLU A 20 -1.862 1.045 13.244 1.00 0.61 O ATOM 272 CB GLU A 20 -4.429 -1.046 13.668 1.00 1.01 C ATOM 273 CG GLU A 20 -4.199 -2.434 13.059 1.00 1.24 C ATOM 274 CD GLU A 20 -4.720 -3.508 14.004 1.00 2.45 C ATOM 275 OE1 GLU A 20 -3.935 -3.914 14.887 1.00 3.93 O ATOM 276 OE2 GLU A 20 -5.908 -3.866 13.854 1.00 2.72 O ATOM 0 H GLU A 20 -5.018 -0.856 11.234 1.00 0.63 H new ATOM 0 HA GLU A 20 -4.319 1.042 13.329 1.00 0.64 H new ATOM 0 HB2 GLU A 20 -3.870 -0.982 14.602 1.00 1.01 H new ATOM 0 HB3 GLU A 20 -5.485 -0.951 13.921 1.00 1.01 H new ATOM 0 HG2 GLU A 20 -4.706 -2.507 12.097 1.00 1.24 H new ATOM 0 HG3 GLU A 20 -3.136 -2.587 12.872 1.00 1.24 H new ATOM 283 N GLU A 21 -2.003 -0.442 11.552 1.00 0.41 N ATOM 284 CA GLU A 21 -0.585 -0.515 11.257 1.00 0.38 C ATOM 285 C GLU A 21 0.023 0.868 11.033 1.00 0.42 C ATOM 286 O GLU A 21 -0.617 1.784 10.521 1.00 0.52 O ATOM 287 CB GLU A 21 -0.322 -1.371 10.014 1.00 0.50 C ATOM 288 CG GLU A 21 -1.027 -2.735 10.021 1.00 1.08 C ATOM 289 CD GLU A 21 -2.375 -2.712 9.306 1.00 2.99 C ATOM 290 OE1 GLU A 21 -3.293 -2.045 9.834 1.00 4.29 O ATOM 291 OE2 GLU A 21 -2.449 -3.337 8.228 1.00 4.02 O ATOM 0 H GLU A 21 -2.574 -1.000 10.918 1.00 0.41 H new ATOM 0 HA GLU A 21 -0.115 -0.973 12.127 1.00 0.38 H new ATOM 0 HB2 GLU A 21 -0.641 -0.816 9.132 1.00 0.50 H new ATOM 0 HB3 GLU A 21 0.752 -1.531 9.919 1.00 0.50 H new ATOM 0 HG2 GLU A 21 -0.382 -3.474 9.545 1.00 1.08 H new ATOM 0 HG3 GLU A 21 -1.174 -3.057 11.052 1.00 1.08 H new ATOM 298 N ASN A 22 1.302 1.000 11.375 1.00 0.49 N ATOM 299 CA ASN A 22 2.060 2.222 11.155 1.00 0.62 C ATOM 300 C ASN A 22 2.386 2.419 9.675 1.00 0.55 C ATOM 301 O ASN A 22 2.540 3.559 9.244 1.00 0.57 O ATOM 302 CB ASN A 22 3.348 2.205 11.981 1.00 0.92 C ATOM 303 CG ASN A 22 4.224 1.020 11.591 1.00 2.66 C ATOM 304 OD1 ASN A 22 3.973 -0.096 12.029 1.00 4.13 O ATOM 305 ND2 ASN A 22 5.221 1.233 10.740 1.00 3.24 N ATOM 0 H ASN A 22 1.842 0.255 11.815 1.00 0.49 H new ATOM 0 HA ASN A 22 1.441 3.059 11.477 1.00 0.62 H new ATOM 0 HB2 ASN A 22 3.896 3.135 11.828 1.00 0.92 H new ATOM 0 HB3 ASN A 22 3.105 2.150 13.042 1.00 0.92 H new ATOM 0 HD21 ASN A 22 5.804 0.455 10.432 1.00 3.24 H new ATOM 0 HD22 ASN A 22 5.404 2.175 10.394 1.00 3.24 H new ATOM 312 N SER A 23 2.530 1.345 8.902 1.00 0.52 N ATOM 313 CA SER A 23 2.903 1.417 7.504 1.00 0.48 C ATOM 314 C SER A 23 1.669 1.473 6.608 1.00 0.36 C ATOM 315 O SER A 23 0.564 1.090 7.001 1.00 0.35 O ATOM 316 CB SER A 23 3.757 0.193 7.172 1.00 0.64 C ATOM 317 OG SER A 23 3.392 -0.899 8.003 1.00 1.36 O ATOM 0 H SER A 23 2.388 0.393 9.239 1.00 0.52 H new ATOM 0 HA SER A 23 3.472 2.329 7.324 1.00 0.48 H new ATOM 0 HB2 SER A 23 3.626 -0.078 6.124 1.00 0.64 H new ATOM 0 HB3 SER A 23 4.812 0.428 7.311 1.00 0.64 H new ATOM 0 HG SER A 23 3.944 -1.678 7.781 1.00 1.36 H new ATOM 323 N CYS A 24 1.901 1.912 5.373 1.00 0.36 N ATOM 324 CA CYS A 24 0.994 1.695 4.258 1.00 0.37 C ATOM 325 C CYS A 24 1.827 1.103 3.123 1.00 0.36 C ATOM 326 O CYS A 24 3.058 1.229 3.144 1.00 0.44 O ATOM 327 CB CYS A 24 0.330 3.000 3.796 1.00 0.49 C ATOM 328 SG CYS A 24 -0.451 4.096 5.013 1.00 0.81 S ATOM 0 H CYS A 24 2.738 2.436 5.119 1.00 0.36 H new ATOM 0 HA CYS A 24 0.188 1.026 4.561 1.00 0.37 H new ATOM 0 HB2 CYS A 24 1.088 3.583 3.273 1.00 0.49 H new ATOM 0 HB3 CYS A 24 -0.431 2.735 3.062 1.00 0.49 H new ATOM 333 N TYR A 25 1.180 0.498 2.121 1.00 0.39 N ATOM 334 CA TYR A 25 1.860 -0.057 0.963 1.00 0.40 C ATOM 335 C TYR A 25 1.126 0.272 -0.332 1.00 0.35 C ATOM 336 O TYR A 25 -0.075 0.564 -0.340 1.00 0.36 O ATOM 337 CB TYR A 25 2.079 -1.571 1.127 1.00 0.48 C ATOM 338 CG TYR A 25 0.851 -2.417 0.842 1.00 0.51 C ATOM 339 CD1 TYR A 25 0.561 -2.823 -0.474 1.00 1.79 C ATOM 340 CD2 TYR A 25 -0.054 -2.716 1.874 1.00 1.75 C ATOM 341 CE1 TYR A 25 -0.690 -3.385 -0.778 1.00 1.89 C ATOM 342 CE2 TYR A 25 -1.263 -3.369 1.582 1.00 1.84 C ATOM 343 CZ TYR A 25 -1.608 -3.650 0.252 1.00 0.96 C ATOM 344 OH TYR A 25 -2.848 -4.133 -0.032 1.00 1.37 O ATOM 0 H TYR A 25 0.167 0.383 2.098 1.00 0.39 H new ATOM 0 HA TYR A 25 2.841 0.413 0.897 1.00 0.40 H new ATOM 0 HB2 TYR A 25 2.883 -1.884 0.461 1.00 0.48 H new ATOM 0 HB3 TYR A 25 2.413 -1.769 2.145 1.00 0.48 H new ATOM 0 HD1 TYR A 25 1.301 -2.702 -1.251 1.00 1.79 H new ATOM 0 HD2 TYR A 25 0.180 -2.444 2.893 1.00 1.75 H new ATOM 0 HE1 TYR A 25 -0.946 -3.613 -1.802 1.00 1.89 H new ATOM 0 HE2 TYR A 25 -1.928 -3.655 2.383 1.00 1.84 H new ATOM 0 HH TYR A 25 -3.158 -3.759 -0.883 1.00 1.37 H new ATOM 354 N LYS A 26 1.884 0.194 -1.429 1.00 0.36 N ATOM 355 CA LYS A 26 1.392 0.227 -2.788 1.00 0.38 C ATOM 356 C LYS A 26 1.903 -1.016 -3.511 1.00 0.41 C ATOM 357 O LYS A 26 3.096 -1.322 -3.463 1.00 0.49 O ATOM 358 CB LYS A 26 1.815 1.529 -3.493 1.00 0.59 C ATOM 359 CG LYS A 26 0.551 2.119 -4.115 1.00 1.32 C ATOM 360 CD LYS A 26 0.713 3.488 -4.773 1.00 2.05 C ATOM 361 CE LYS A 26 1.557 3.518 -6.055 1.00 1.33 C ATOM 362 NZ LYS A 26 2.778 4.320 -5.864 1.00 2.05 N ATOM 0 H LYS A 26 2.899 0.102 -1.380 1.00 0.36 H new ATOM 0 HA LYS A 26 0.302 0.218 -2.798 1.00 0.38 H new ATOM 0 HB2 LYS A 26 2.260 2.227 -2.784 1.00 0.59 H new ATOM 0 HB3 LYS A 26 2.566 1.329 -4.257 1.00 0.59 H new ATOM 0 HG2 LYS A 26 0.175 1.420 -4.862 1.00 1.32 H new ATOM 0 HG3 LYS A 26 -0.211 2.197 -3.340 1.00 1.32 H new ATOM 0 HD2 LYS A 26 -0.278 3.879 -5.004 1.00 2.05 H new ATOM 0 HD3 LYS A 26 1.163 4.167 -4.049 1.00 2.05 H new ATOM 0 HE2 LYS A 26 1.826 2.501 -6.341 1.00 1.33 H new ATOM 0 HE3 LYS A 26 0.968 3.934 -6.873 1.00 1.33 H new ATOM 0 HZ1 LYS A 26 3.331 4.325 -6.745 1.00 2.05 H new ATOM 0 HZ2 LYS A 26 2.517 5.295 -5.614 1.00 2.05 H new ATOM 0 HZ3 LYS A 26 3.349 3.907 -5.099 1.00 2.05 H new ATOM 376 N LYS A 27 0.981 -1.730 -4.149 1.00 0.51 N ATOM 377 CA LYS A 27 1.215 -2.893 -4.979 1.00 0.62 C ATOM 378 C LYS A 27 1.014 -2.480 -6.430 1.00 0.51 C ATOM 379 O LYS A 27 0.157 -1.649 -6.723 1.00 0.66 O ATOM 380 CB LYS A 27 0.186 -3.981 -4.628 1.00 1.00 C ATOM 381 CG LYS A 27 0.749 -5.146 -3.810 1.00 1.25 C ATOM 382 CD LYS A 27 1.965 -5.717 -4.545 1.00 2.04 C ATOM 383 CE LYS A 27 1.976 -7.233 -4.705 1.00 3.14 C ATOM 384 NZ LYS A 27 3.299 -7.664 -5.198 1.00 5.17 N ATOM 0 H LYS A 27 -0.009 -1.492 -4.093 1.00 0.51 H new ATOM 0 HA LYS A 27 2.223 -3.277 -4.820 1.00 0.62 H new ATOM 0 HB2 LYS A 27 -0.632 -3.524 -4.071 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.238 -4.374 -5.552 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.034 -4.806 -2.814 1.00 1.25 H new ATOM 0 HG3 LYS A 27 -0.010 -5.917 -3.678 1.00 1.25 H new ATOM 0 HD2 LYS A 27 2.017 -5.263 -5.535 1.00 2.04 H new ATOM 0 HD3 LYS A 27 2.866 -5.418 -4.010 1.00 2.04 H new ATOM 0 HE2 LYS A 27 1.757 -7.712 -3.751 1.00 3.14 H new ATOM 0 HE3 LYS A 27 1.197 -7.542 -5.402 1.00 3.14 H new ATOM 0 HZ1 LYS A 27 3.226 -8.623 -5.594 1.00 5.17 H new ATOM 0 HZ2 LYS A 27 3.625 -7.008 -5.937 1.00 5.17 H new ATOM 0 HZ3 LYS A 27 3.979 -7.665 -4.411 1.00 5.17 H new ATOM 398 N TYR A 28 1.789 -3.046 -7.356 1.00 0.50 N ATOM 399 CA TYR A 28 1.644 -2.763 -8.756 1.00 0.46 C ATOM 400 C TYR A 28 2.369 -3.835 -9.560 1.00 0.43 C ATOM 401 O TYR A 28 3.368 -4.378 -9.088 1.00 0.60 O ATOM 402 CB TYR A 28 2.232 -1.380 -9.026 1.00 0.51 C ATOM 403 CG TYR A 28 3.613 -1.142 -8.442 1.00 0.56 C ATOM 404 CD1 TYR A 28 3.758 -0.674 -7.120 1.00 1.75 C ATOM 405 CD2 TYR A 28 4.753 -1.481 -9.193 1.00 1.73 C ATOM 406 CE1 TYR A 28 5.031 -0.629 -6.526 1.00 1.83 C ATOM 407 CE2 TYR A 28 6.028 -1.388 -8.615 1.00 1.80 C ATOM 408 CZ TYR A 28 6.165 -0.983 -7.278 1.00 0.92 C ATOM 409 OH TYR A 28 7.407 -0.988 -6.719 1.00 1.20 O ATOM 0 H TYR A 28 2.531 -3.712 -7.141 1.00 0.50 H new ATOM 0 HA TYR A 28 0.595 -2.768 -9.051 1.00 0.46 H new ATOM 0 HB2 TYR A 28 2.279 -1.226 -10.104 1.00 0.51 H new ATOM 0 HB3 TYR A 28 1.551 -0.628 -8.626 1.00 0.51 H new ATOM 0 HD1 TYR A 28 2.891 -0.350 -6.564 1.00 1.75 H new ATOM 0 HD2 TYR A 28 4.647 -1.813 -10.215 1.00 1.73 H new ATOM 0 HE1 TYR A 28 5.138 -0.324 -5.496 1.00 1.83 H new ATOM 0 HE2 TYR A 28 6.904 -1.628 -9.199 1.00 1.80 H new ATOM 0 HH TYR A 28 7.335 -1.196 -5.764 1.00 1.20 H new ATOM 419 N TRP A 29 1.867 -4.142 -10.758 1.00 0.39 N ATOM 420 CA TRP A 29 2.478 -5.038 -11.717 1.00 0.48 C ATOM 421 C TRP A 29 1.828 -4.745 -13.073 1.00 0.52 C ATOM 422 O TRP A 29 1.012 -3.829 -13.144 1.00 0.58 O ATOM 423 CB TRP A 29 2.301 -6.484 -11.261 1.00 0.64 C ATOM 424 CG TRP A 29 0.920 -7.059 -11.249 1.00 0.78 C ATOM 425 CD1 TRP A 29 0.424 -7.887 -12.194 1.00 1.10 C ATOM 426 CD2 TRP A 29 -0.132 -6.939 -10.238 1.00 0.79 C ATOM 427 NE1 TRP A 29 -0.862 -8.240 -11.868 1.00 1.27 N ATOM 428 CE2 TRP A 29 -1.257 -7.706 -10.664 1.00 1.10 C ATOM 429 CE3 TRP A 29 -0.249 -6.270 -9.002 1.00 0.70 C ATOM 430 CZ2 TRP A 29 -2.440 -7.793 -9.918 1.00 1.25 C ATOM 431 CZ3 TRP A 29 -1.434 -6.345 -8.245 1.00 0.92 C ATOM 432 CH2 TRP A 29 -2.531 -7.100 -8.701 1.00 1.14 C ATOM 0 H TRP A 29 0.986 -3.751 -11.092 1.00 0.39 H new ATOM 0 HA TRP A 29 3.554 -4.885 -11.802 1.00 0.48 H new ATOM 0 HB2 TRP A 29 2.918 -7.113 -11.903 1.00 0.64 H new ATOM 0 HB3 TRP A 29 2.704 -6.566 -10.252 1.00 0.64 H new ATOM 0 HD1 TRP A 29 0.958 -8.220 -13.072 1.00 1.10 H new ATOM 0 HE1 TRP A 29 -1.456 -8.830 -12.451 1.00 1.27 H new ATOM 0 HE3 TRP A 29 0.583 -5.691 -8.630 1.00 0.70 H new ATOM 0 HZ2 TRP A 29 -3.270 -8.385 -10.275 1.00 1.25 H new ATOM 0 HZ3 TRP A 29 -1.502 -5.818 -7.305 1.00 0.92 H new ATOM 0 HH2 TRP A 29 -3.438 -7.146 -8.117 1.00 1.14 H new ATOM 443 N ARG A 30 2.166 -5.470 -14.141 1.00 0.74 N ATOM 444 CA ARG A 30 1.540 -5.356 -15.444 1.00 0.94 C ATOM 445 C ARG A 30 0.969 -6.718 -15.817 1.00 1.24 C ATOM 446 O ARG A 30 1.541 -7.734 -15.434 1.00 1.41 O ATOM 447 CB ARG A 30 2.616 -4.972 -16.450 1.00 0.99 C ATOM 448 CG ARG A 30 2.971 -3.480 -16.381 1.00 1.66 C ATOM 449 CD ARG A 30 4.290 -3.158 -17.089 1.00 2.41 C ATOM 450 NE ARG A 30 5.439 -3.451 -16.219 1.00 3.07 N ATOM 451 CZ ARG A 30 6.695 -3.040 -16.458 1.00 3.79 C ATOM 452 NH1 ARG A 30 6.982 -2.443 -17.621 1.00 4.33 N ATOM 453 NH2 ARG A 30 7.650 -3.219 -15.539 1.00 5.04 N ATOM 0 H ARG A 30 2.906 -6.172 -14.114 1.00 0.74 H new ATOM 0 HA ARG A 30 0.747 -4.608 -15.437 1.00 0.94 H new ATOM 0 HB2 ARG A 30 3.512 -5.565 -16.265 1.00 0.99 H new ATOM 0 HB3 ARG A 30 2.274 -5.216 -17.456 1.00 0.99 H new ATOM 0 HG2 ARG A 30 2.168 -2.897 -16.833 1.00 1.66 H new ATOM 0 HG3 ARG A 30 3.038 -3.174 -15.337 1.00 1.66 H new ATOM 0 HD2 ARG A 30 4.366 -3.741 -18.007 1.00 2.41 H new ATOM 0 HD3 ARG A 30 4.306 -2.107 -17.377 1.00 2.41 H new ATOM 0 HE ARG A 30 5.271 -4.003 -15.378 1.00 3.07 H new ATOM 0 HH11 ARG A 30 6.250 -2.303 -18.317 1.00 4.33 H new ATOM 0 HH12 ARG A 30 7.933 -2.128 -17.811 1.00 4.33 H new ATOM 0 HH21 ARG A 30 7.426 -3.669 -14.652 1.00 5.04 H new ATOM 0 HH22 ARG A 30 8.602 -2.905 -15.725 1.00 5.04 H new ATOM 467 N ASP A 31 -0.122 -6.704 -16.587 1.00 1.64 N ATOM 468 CA ASP A 31 -0.849 -7.896 -17.026 1.00 2.11 C ATOM 469 C ASP A 31 -1.532 -7.561 -18.350 1.00 2.11 C ATOM 470 O ASP A 31 -0.972 -7.727 -19.429 1.00 2.51 O ATOM 471 CB ASP A 31 -1.903 -8.324 -15.970 1.00 2.91 C ATOM 472 CG ASP A 31 -1.436 -9.380 -14.976 1.00 4.56 C ATOM 473 OD1 ASP A 31 -0.513 -10.146 -15.314 1.00 5.78 O ATOM 474 OD2 ASP A 31 -2.067 -9.435 -13.899 1.00 5.32 O ATOM 0 H ASP A 31 -0.535 -5.837 -16.932 1.00 1.64 H new ATOM 0 HA ASP A 31 -0.157 -8.729 -17.150 1.00 2.11 H new ATOM 0 HB2 ASP A 31 -2.217 -7.440 -15.415 1.00 2.91 H new ATOM 0 HB3 ASP A 31 -2.782 -8.703 -16.491 1.00 2.91 H new ATOM 479 N HIS A 32 -2.752 -7.040 -18.240 1.00 2.58 N ATOM 480 CA HIS A 32 -3.580 -6.502 -19.299 1.00 3.02 C ATOM 481 C HIS A 32 -3.944 -5.097 -18.835 1.00 3.87 C ATOM 482 O HIS A 32 -3.733 -4.767 -17.673 1.00 5.18 O ATOM 483 CB HIS A 32 -4.809 -7.403 -19.474 1.00 3.49 C ATOM 484 CG HIS A 32 -5.802 -6.988 -20.532 1.00 3.45 C ATOM 485 ND1 HIS A 32 -5.824 -7.436 -21.841 1.00 3.99 N ATOM 486 CD2 HIS A 32 -6.926 -6.235 -20.322 1.00 4.24 C ATOM 487 CE1 HIS A 32 -6.940 -6.952 -22.420 1.00 4.83 C ATOM 488 NE2 HIS A 32 -7.621 -6.217 -21.517 1.00 4.91 N ATOM 0 H HIS A 32 -3.217 -6.982 -17.334 1.00 2.58 H new ATOM 0 HA HIS A 32 -3.087 -6.463 -20.270 1.00 3.02 H new ATOM 0 HB2 HIS A 32 -4.463 -8.410 -19.707 1.00 3.49 H new ATOM 0 HB3 HIS A 32 -5.331 -7.458 -18.519 1.00 3.49 H new ATOM 0 HD2 HIS A 32 -7.214 -5.749 -19.401 1.00 4.24 H new ATOM 0 HE1 HIS A 32 -7.241 -7.125 -23.443 1.00 4.83 H new ATOM 0 HE2 HIS A 32 -8.501 -5.730 -21.687 1.00 4.91 H new ATOM 497 N ARG A 33 -4.442 -4.277 -19.759 1.00 3.51 N ATOM 498 CA ARG A 33 -4.617 -2.828 -19.628 1.00 4.02 C ATOM 499 C ARG A 33 -3.399 -2.102 -19.027 1.00 3.01 C ATOM 500 O ARG A 33 -3.562 -1.054 -18.404 1.00 3.62 O ATOM 501 CB ARG A 33 -5.946 -2.446 -18.939 1.00 5.37 C ATOM 502 CG ARG A 33 -6.022 -2.885 -17.469 1.00 7.01 C ATOM 503 CD ARG A 33 -6.786 -1.923 -16.546 1.00 8.63 C ATOM 504 NE ARG A 33 -6.094 -0.633 -16.341 1.00 9.18 N ATOM 505 CZ ARG A 33 -4.912 -0.453 -15.721 1.00 9.96 C ATOM 506 NH1 ARG A 33 -4.207 -1.491 -15.269 1.00 10.28 N ATOM 507 NH2 ARG A 33 -4.414 0.771 -15.523 1.00 10.90 N ATOM 0 H ARG A 33 -4.751 -4.622 -20.668 1.00 3.51 H new ATOM 0 HA ARG A 33 -4.686 -2.458 -20.651 1.00 4.02 H new ATOM 0 HB2 ARG A 33 -6.077 -1.365 -18.995 1.00 5.37 H new ATOM 0 HB3 ARG A 33 -6.773 -2.896 -19.488 1.00 5.37 H new ATOM 0 HG2 ARG A 33 -6.497 -3.865 -17.422 1.00 7.01 H new ATOM 0 HG3 ARG A 33 -5.008 -3.003 -17.087 1.00 7.01 H new ATOM 0 HD2 ARG A 33 -7.773 -1.734 -16.967 1.00 8.63 H new ATOM 0 HD3 ARG A 33 -6.938 -2.403 -15.579 1.00 8.63 H new ATOM 0 HE ARG A 33 -6.556 0.201 -16.704 1.00 9.18 H new ATOM 0 HH11 ARG A 33 -4.561 -2.440 -15.391 1.00 10.28 H new ATOM 0 HH12 ARG A 33 -3.314 -1.336 -14.802 1.00 10.28 H new ATOM 0 HH21 ARG A 33 -4.931 1.590 -15.844 1.00 10.90 H new ATOM 0 HH22 ARG A 33 -3.517 0.886 -15.051 1.00 10.90 H new ATOM 521 N GLY A 34 -2.179 -2.612 -19.231 1.00 1.95 N ATOM 522 CA GLY A 34 -0.978 -1.911 -18.808 1.00 1.79 C ATOM 523 C GLY A 34 -0.709 -2.163 -17.334 1.00 1.21 C ATOM 524 O GLY A 34 -1.148 -3.166 -16.773 1.00 1.61 O ATOM 0 H GLY A 34 -2.005 -3.508 -19.687 1.00 1.95 H new ATOM 0 HA2 GLY A 34 -0.127 -2.244 -19.402 1.00 1.79 H new ATOM 0 HA3 GLY A 34 -1.092 -0.842 -18.986 1.00 1.79 H new ATOM 528 N THR A 35 0.050 -1.262 -16.710 1.00 1.35 N ATOM 529 CA THR A 35 0.344 -1.394 -15.295 1.00 0.96 C ATOM 530 C THR A 35 -0.945 -1.230 -14.487 1.00 0.90 C ATOM 531 O THR A 35 -1.800 -0.393 -14.798 1.00 1.22 O ATOM 532 CB THR A 35 1.489 -0.468 -14.854 1.00 1.13 C ATOM 533 OG1 THR A 35 2.120 -0.971 -13.692 1.00 1.70 O ATOM 534 CG2 THR A 35 1.053 0.979 -14.616 1.00 1.57 C ATOM 0 H THR A 35 0.464 -0.446 -17.160 1.00 1.35 H new ATOM 0 HA THR A 35 0.720 -2.397 -15.094 1.00 0.96 H new ATOM 0 HB THR A 35 2.193 -0.453 -15.686 1.00 1.13 H new ATOM 0 HG1 THR A 35 1.705 -1.821 -13.437 1.00 1.70 H new ATOM 0 HG21 THR A 35 1.914 1.572 -14.308 1.00 1.57 H new ATOM 0 HG22 THR A 35 0.640 1.391 -15.537 1.00 1.57 H new ATOM 0 HG23 THR A 35 0.294 1.006 -13.834 1.00 1.57 H new ATOM 542 N ILE A 36 -1.104 -2.066 -13.469 1.00 0.77 N ATOM 543 CA ILE A 36 -2.166 -2.007 -12.491 1.00 0.80 C ATOM 544 C ILE A 36 -1.552 -1.481 -11.202 1.00 0.74 C ATOM 545 O ILE A 36 -0.415 -1.839 -10.893 1.00 0.84 O ATOM 546 CB ILE A 36 -2.793 -3.409 -12.341 1.00 0.82 C ATOM 547 CG1 ILE A 36 -4.295 -3.299 -12.024 1.00 1.81 C ATOM 548 CG2 ILE A 36 -2.086 -4.297 -11.307 1.00 2.03 C ATOM 549 CD1 ILE A 36 -5.045 -4.616 -12.254 1.00 2.05 C ATOM 0 H ILE A 36 -0.460 -2.839 -13.301 1.00 0.77 H new ATOM 0 HA ILE A 36 -2.975 -1.340 -12.787 1.00 0.80 H new ATOM 0 HB ILE A 36 -2.659 -3.903 -13.303 1.00 0.82 H new ATOM 0 HG12 ILE A 36 -4.422 -2.990 -10.987 1.00 1.81 H new ATOM 0 HG13 ILE A 36 -4.737 -2.520 -12.645 1.00 1.81 H new ATOM 0 HG21 ILE A 36 -2.584 -5.266 -11.258 1.00 2.03 H new ATOM 0 HG22 ILE A 36 -1.045 -4.438 -11.599 1.00 2.03 H new ATOM 0 HG23 ILE A 36 -2.126 -3.819 -10.328 1.00 2.03 H new ATOM 0 HD11 ILE A 36 -6.100 -4.481 -12.015 1.00 2.05 H new ATOM 0 HD12 ILE A 36 -4.945 -4.914 -13.298 1.00 2.05 H new ATOM 0 HD13 ILE A 36 -4.624 -5.391 -11.613 1.00 2.05 H new ATOM 561 N ILE A 37 -2.278 -0.629 -10.475 1.00 0.65 N ATOM 562 CA ILE A 37 -1.968 -0.273 -9.095 1.00 0.50 C ATOM 563 C ILE A 37 -3.029 -0.889 -8.176 1.00 0.56 C ATOM 564 O ILE A 37 -4.208 -0.913 -8.530 1.00 0.88 O ATOM 565 CB ILE A 37 -1.932 1.254 -8.905 1.00 0.71 C ATOM 566 CG1 ILE A 37 -1.206 2.018 -10.029 1.00 0.87 C ATOM 567 CG2 ILE A 37 -1.312 1.600 -7.542 1.00 0.96 C ATOM 568 CD1 ILE A 37 0.283 1.685 -10.173 1.00 1.23 C ATOM 0 H ILE A 37 -3.109 -0.162 -10.837 1.00 0.65 H new ATOM 0 HA ILE A 37 -0.981 -0.661 -8.845 1.00 0.50 H new ATOM 0 HB ILE A 37 -2.970 1.585 -8.946 1.00 0.71 H new ATOM 0 HG12 ILE A 37 -1.705 1.806 -10.975 1.00 0.87 H new ATOM 0 HG13 ILE A 37 -1.309 3.088 -9.848 1.00 0.87 H new ATOM 0 HG21 ILE A 37 -1.291 2.683 -7.416 1.00 0.96 H new ATOM 0 HG22 ILE A 37 -1.909 1.154 -6.747 1.00 0.96 H new ATOM 0 HG23 ILE A 37 -0.296 1.209 -7.495 1.00 0.96 H new ATOM 0 HD11 ILE A 37 0.709 2.270 -10.988 1.00 1.23 H new ATOM 0 HD12 ILE A 37 0.801 1.925 -9.244 1.00 1.23 H new ATOM 0 HD13 ILE A 37 0.399 0.623 -10.389 1.00 1.23 H new ATOM 580 N GLU A 38 -2.609 -1.346 -6.998 1.00 0.47 N ATOM 581 CA GLU A 38 -3.433 -1.774 -5.879 1.00 0.54 C ATOM 582 C GLU A 38 -2.768 -1.163 -4.634 1.00 0.48 C ATOM 583 O GLU A 38 -1.592 -0.804 -4.692 1.00 0.52 O ATOM 584 CB GLU A 38 -3.492 -3.310 -5.900 1.00 0.70 C ATOM 585 CG GLU A 38 -4.249 -3.953 -4.731 1.00 0.86 C ATOM 586 CD GLU A 38 -3.319 -4.314 -3.585 1.00 2.05 C ATOM 587 OE1 GLU A 38 -2.522 -5.256 -3.777 1.00 3.30 O ATOM 588 OE2 GLU A 38 -3.389 -3.627 -2.545 1.00 3.03 O ATOM 0 H GLU A 38 -1.614 -1.431 -6.790 1.00 0.47 H new ATOM 0 HA GLU A 38 -4.471 -1.442 -5.907 1.00 0.54 H new ATOM 0 HB2 GLU A 38 -3.960 -3.626 -6.832 1.00 0.70 H new ATOM 0 HB3 GLU A 38 -2.473 -3.696 -5.908 1.00 0.70 H new ATOM 0 HG2 GLU A 38 -5.016 -3.266 -4.374 1.00 0.86 H new ATOM 0 HG3 GLU A 38 -4.761 -4.850 -5.079 1.00 0.86 H new ATOM 595 N ARG A 39 -3.513 -0.891 -3.563 1.00 0.57 N ATOM 596 CA ARG A 39 -3.041 -0.131 -2.430 1.00 0.59 C ATOM 597 C ARG A 39 -3.660 -0.675 -1.152 1.00 0.66 C ATOM 598 O ARG A 39 -4.833 -1.046 -1.161 1.00 0.92 O ATOM 599 CB ARG A 39 -3.536 1.298 -2.594 1.00 0.72 C ATOM 600 CG ARG A 39 -3.141 1.943 -3.904 1.00 1.45 C ATOM 601 CD ARG A 39 -3.555 3.399 -3.766 1.00 1.25 C ATOM 602 NE ARG A 39 -2.985 4.199 -4.828 1.00 1.52 N ATOM 603 CZ ARG A 39 -3.297 4.180 -6.127 1.00 2.01 C ATOM 604 NH1 ARG A 39 -4.240 3.350 -6.572 1.00 2.61 N ATOM 605 NH2 ARG A 39 -2.678 5.037 -6.938 1.00 2.50 N ATOM 0 H ARG A 39 -4.479 -1.204 -3.467 1.00 0.57 H new ATOM 0 HA ARG A 39 -1.954 -0.188 -2.376 1.00 0.59 H new ATOM 0 HB2 ARG A 39 -4.623 1.306 -2.511 1.00 0.72 H new ATOM 0 HB3 ARG A 39 -3.149 1.902 -1.773 1.00 0.72 H new ATOM 0 HG2 ARG A 39 -2.069 1.852 -4.081 1.00 1.45 H new ATOM 0 HG3 ARG A 39 -3.645 1.468 -4.746 1.00 1.45 H new ATOM 0 HD2 ARG A 39 -4.642 3.476 -3.790 1.00 1.25 H new ATOM 0 HD3 ARG A 39 -3.229 3.784 -2.800 1.00 1.25 H new ATOM 0 HE ARG A 39 -2.257 4.857 -4.552 1.00 1.52 H new ATOM 0 HH11 ARG A 39 -4.723 2.730 -5.921 1.00 2.61 H new ATOM 0 HH12 ARG A 39 -4.479 3.334 -7.563 1.00 2.61 H new ATOM 0 HH21 ARG A 39 -1.986 5.685 -6.563 1.00 2.50 H new ATOM 0 HH22 ARG A 39 -2.896 5.045 -7.934 1.00 2.50 H new ATOM 619 N GLY A 40 -2.932 -0.601 -0.037 1.00 0.55 N ATOM 620 CA GLY A 40 -3.549 -0.846 1.249 1.00 0.62 C ATOM 621 C GLY A 40 -2.630 -0.451 2.392 1.00 0.54 C ATOM 622 O GLY A 40 -1.620 0.224 2.195 1.00 0.46 O ATOM 0 H GLY A 40 -1.937 -0.378 -0.005 1.00 0.55 H new ATOM 0 HA2 GLY A 40 -4.481 -0.285 1.319 1.00 0.62 H new ATOM 0 HA3 GLY A 40 -3.806 -1.902 1.335 1.00 0.62 H new ATOM 626 N CYS A 41 -3.019 -0.852 3.598 1.00 0.60 N ATOM 627 CA CYS A 41 -2.396 -0.503 4.854 1.00 0.50 C ATOM 628 C CYS A 41 -1.511 -1.648 5.347 1.00 0.54 C ATOM 629 O CYS A 41 -1.602 -2.762 4.832 1.00 0.70 O ATOM 630 CB CYS A 41 -3.532 -0.184 5.814 1.00 0.61 C ATOM 631 SG CYS A 41 -4.610 -1.545 6.258 1.00 1.86 S ATOM 0 H CYS A 41 -3.825 -1.464 3.724 1.00 0.60 H new ATOM 0 HA CYS A 41 -1.735 0.359 4.761 1.00 0.50 H new ATOM 0 HB2 CYS A 41 -3.101 0.223 6.729 1.00 0.61 H new ATOM 0 HB3 CYS A 41 -4.142 0.604 5.371 1.00 0.61 H new ATOM 636 N GLY A 42 -0.600 -1.367 6.284 1.00 0.46 N ATOM 637 CA GLY A 42 0.391 -2.343 6.705 1.00 0.58 C ATOM 638 C GLY A 42 1.537 -2.398 5.695 1.00 0.54 C ATOM 639 O GLY A 42 1.725 -1.475 4.900 1.00 0.50 O ATOM 0 H GLY A 42 -0.534 -0.468 6.762 1.00 0.46 H new ATOM 0 HA2 GLY A 42 0.776 -2.080 7.690 1.00 0.58 H new ATOM 0 HA3 GLY A 42 -0.071 -3.326 6.796 1.00 0.58 H new ATOM 643 N CYS A 43 2.311 -3.485 5.724 1.00 0.58 N ATOM 644 CA CYS A 43 3.384 -3.748 4.770 1.00 0.57 C ATOM 645 C CYS A 43 3.618 -5.257 4.683 1.00 0.52 C ATOM 646 O CYS A 43 4.490 -5.783 5.376 1.00 0.61 O ATOM 647 CB CYS A 43 4.674 -3.035 5.185 1.00 0.59 C ATOM 648 SG CYS A 43 6.052 -3.365 4.060 1.00 1.00 S ATOM 0 H CYS A 43 2.206 -4.219 6.425 1.00 0.58 H new ATOM 0 HA CYS A 43 3.091 -3.364 3.793 1.00 0.57 H new ATOM 0 HB2 CYS A 43 4.493 -1.961 5.225 1.00 0.59 H new ATOM 0 HB3 CYS A 43 4.950 -3.349 6.192 1.00 0.59 H new ATOM 653 N PRO A 44 2.828 -5.989 3.881 1.00 0.51 N ATOM 654 CA PRO A 44 3.052 -7.407 3.684 1.00 0.45 C ATOM 655 C PRO A 44 4.272 -7.585 2.777 1.00 0.45 C ATOM 656 O PRO A 44 4.582 -6.706 1.972 1.00 0.49 O ATOM 657 CB PRO A 44 1.777 -7.918 3.010 1.00 0.68 C ATOM 658 CG PRO A 44 1.332 -6.715 2.177 1.00 0.84 C ATOM 659 CD PRO A 44 1.746 -5.513 3.032 1.00 0.72 C ATOM 0 HA PRO A 44 3.249 -7.951 4.608 1.00 0.45 H new ATOM 0 HB2 PRO A 44 1.970 -8.792 2.388 1.00 0.68 H new ATOM 0 HB3 PRO A 44 1.021 -8.207 3.740 1.00 0.68 H new ATOM 0 HG2 PRO A 44 1.819 -6.700 1.202 1.00 0.84 H new ATOM 0 HG3 PRO A 44 0.257 -6.728 1.997 1.00 0.84 H new ATOM 0 HD2 PRO A 44 2.075 -4.683 2.407 1.00 0.72 H new ATOM 0 HD3 PRO A 44 0.910 -5.151 3.630 1.00 0.72 H new ATOM 667 N LYS A 45 4.941 -8.736 2.876 1.00 0.78 N ATOM 668 CA LYS A 45 5.878 -9.166 1.852 1.00 0.92 C ATOM 669 C LYS A 45 5.134 -10.070 0.886 1.00 1.25 C ATOM 670 O LYS A 45 4.128 -10.691 1.222 1.00 1.64 O ATOM 671 CB LYS A 45 7.097 -9.838 2.481 1.00 1.32 C ATOM 672 CG LYS A 45 8.199 -10.244 1.486 1.00 1.56 C ATOM 673 CD LYS A 45 9.413 -10.922 2.145 1.00 2.41 C ATOM 674 CE LYS A 45 10.432 -9.984 2.815 1.00 3.58 C ATOM 675 NZ LYS A 45 9.908 -9.293 4.011 1.00 4.75 N ATOM 0 H LYS A 45 4.847 -9.383 3.659 1.00 0.78 H new ATOM 0 HA LYS A 45 6.267 -8.312 1.298 1.00 0.92 H new ATOM 0 HB2 LYS A 45 7.526 -9.161 3.220 1.00 1.32 H new ATOM 0 HB3 LYS A 45 6.767 -10.727 3.018 1.00 1.32 H new ATOM 0 HG2 LYS A 45 7.775 -10.921 0.745 1.00 1.56 H new ATOM 0 HG3 LYS A 45 8.537 -9.357 0.951 1.00 1.56 H new ATOM 0 HD2 LYS A 45 9.048 -11.624 2.895 1.00 2.41 H new ATOM 0 HD3 LYS A 45 9.933 -11.507 1.386 1.00 2.41 H new ATOM 0 HE2 LYS A 45 11.313 -10.561 3.097 1.00 3.58 H new ATOM 0 HE3 LYS A 45 10.758 -9.239 2.089 1.00 3.58 H new ATOM 0 HZ1 LYS A 45 10.694 -9.064 4.652 1.00 4.75 H new ATOM 0 HZ2 LYS A 45 9.430 -8.416 3.723 1.00 4.75 H new ATOM 0 HZ3 LYS A 45 9.231 -9.912 4.501 1.00 4.75 H new ATOM 689 N VAL A 46 5.641 -10.083 -0.336 1.00 1.16 N ATOM 690 CA VAL A 46 4.990 -10.615 -1.519 1.00 1.28 C ATOM 691 C VAL A 46 6.072 -11.133 -2.471 1.00 1.22 C ATOM 692 O VAL A 46 7.259 -10.952 -2.193 1.00 1.33 O ATOM 693 CB VAL A 46 4.091 -9.525 -2.136 1.00 1.36 C ATOM 694 CG1 VAL A 46 2.820 -9.348 -1.295 1.00 2.08 C ATOM 695 CG2 VAL A 46 4.807 -8.168 -2.239 1.00 1.47 C ATOM 0 H VAL A 46 6.566 -9.703 -0.538 1.00 1.16 H new ATOM 0 HA VAL A 46 4.337 -11.455 -1.283 1.00 1.28 H new ATOM 0 HB VAL A 46 3.839 -9.857 -3.143 1.00 1.36 H new ATOM 0 HG11 VAL A 46 2.193 -8.576 -1.741 1.00 2.08 H new ATOM 0 HG12 VAL A 46 2.270 -10.289 -1.264 1.00 2.08 H new ATOM 0 HG13 VAL A 46 3.092 -9.054 -0.281 1.00 2.08 H new ATOM 0 HG21 VAL A 46 4.133 -7.433 -2.680 1.00 1.47 H new ATOM 0 HG22 VAL A 46 5.104 -7.837 -1.244 1.00 1.47 H new ATOM 0 HG23 VAL A 46 5.692 -8.270 -2.867 1.00 1.47 H new ATOM 705 N LYS A 47 5.680 -11.821 -3.552 1.00 1.39 N ATOM 706 CA LYS A 47 6.643 -12.487 -4.426 1.00 1.67 C ATOM 707 C LYS A 47 7.191 -11.492 -5.455 1.00 1.29 C ATOM 708 O LYS A 47 6.584 -10.445 -5.683 1.00 0.81 O ATOM 709 CB LYS A 47 6.019 -13.732 -5.082 1.00 2.15 C ATOM 710 CG LYS A 47 6.220 -15.003 -4.238 1.00 3.51 C ATOM 711 CD LYS A 47 5.910 -16.294 -5.020 1.00 4.35 C ATOM 712 CE LYS A 47 4.443 -16.464 -5.446 1.00 3.93 C ATOM 713 NZ LYS A 47 3.532 -16.637 -4.296 1.00 4.00 N ATOM 0 H LYS A 47 4.707 -11.928 -3.837 1.00 1.39 H new ATOM 0 HA LYS A 47 7.485 -12.840 -3.831 1.00 1.67 H new ATOM 0 HB2 LYS A 47 4.953 -13.564 -5.233 1.00 2.15 H new ATOM 0 HB3 LYS A 47 6.461 -13.880 -6.067 1.00 2.15 H new ATOM 0 HG2 LYS A 47 7.249 -15.038 -3.881 1.00 3.51 H new ATOM 0 HG3 LYS A 47 5.579 -14.954 -3.358 1.00 3.51 H new ATOM 0 HD2 LYS A 47 6.536 -16.319 -5.912 1.00 4.35 H new ATOM 0 HD3 LYS A 47 6.195 -17.149 -4.407 1.00 4.35 H new ATOM 0 HE2 LYS A 47 4.133 -15.592 -6.022 1.00 3.93 H new ATOM 0 HE3 LYS A 47 4.358 -17.328 -6.105 1.00 3.93 H new ATOM 0 HZ1 LYS A 47 2.557 -16.747 -4.639 1.00 4.00 H new ATOM 0 HZ2 LYS A 47 3.808 -17.484 -3.759 1.00 4.00 H new ATOM 0 HZ3 LYS A 47 3.589 -15.802 -3.679 1.00 4.00 H new ATOM 727 N PRO A 48 8.350 -11.809 -6.050 1.00 1.64 N ATOM 728 CA PRO A 48 9.086 -10.898 -6.904 1.00 1.63 C ATOM 729 C PRO A 48 8.408 -10.782 -8.269 1.00 1.38 C ATOM 730 O PRO A 48 7.531 -11.572 -8.611 1.00 1.42 O ATOM 731 CB PRO A 48 10.499 -11.482 -6.990 1.00 2.22 C ATOM 732 CG PRO A 48 10.293 -12.984 -6.782 1.00 2.51 C ATOM 733 CD PRO A 48 9.046 -13.076 -5.902 1.00 2.19 C ATOM 0 HA PRO A 48 9.117 -9.881 -6.512 1.00 1.63 H new ATOM 0 HB2 PRO A 48 10.959 -11.272 -7.956 1.00 2.22 H new ATOM 0 HB3 PRO A 48 11.153 -11.059 -6.227 1.00 2.22 H new ATOM 0 HG2 PRO A 48 10.149 -13.501 -7.731 1.00 2.51 H new ATOM 0 HG3 PRO A 48 11.156 -13.441 -6.298 1.00 2.51 H new ATOM 0 HD2 PRO A 48 8.412 -13.907 -6.211 1.00 2.19 H new ATOM 0 HD3 PRO A 48 9.317 -13.252 -4.861 1.00 2.19 H new ATOM 741 N GLY A 49 8.754 -9.744 -9.033 1.00 1.28 N ATOM 742 CA GLY A 49 8.209 -9.440 -10.338 1.00 1.04 C ATOM 743 C GLY A 49 6.854 -8.748 -10.216 1.00 0.69 C ATOM 744 O GLY A 49 6.575 -7.780 -10.917 1.00 1.34 O ATOM 0 H GLY A 49 9.456 -9.066 -8.735 1.00 1.28 H new ATOM 0 HA2 GLY A 49 8.901 -8.799 -10.885 1.00 1.04 H new ATOM 0 HA3 GLY A 49 8.102 -10.359 -10.915 1.00 1.04 H new ATOM 748 N VAL A 50 6.045 -9.210 -9.266 1.00 0.61 N ATOM 749 CA VAL A 50 4.855 -8.506 -8.839 1.00 0.87 C ATOM 750 C VAL A 50 5.338 -7.422 -7.875 1.00 0.93 C ATOM 751 O VAL A 50 5.455 -7.674 -6.677 1.00 1.28 O ATOM 752 CB VAL A 50 3.841 -9.473 -8.190 1.00 1.10 C ATOM 753 CG1 VAL A 50 2.472 -8.780 -8.116 1.00 1.63 C ATOM 754 CG2 VAL A 50 3.668 -10.756 -9.017 1.00 1.41 C ATOM 0 H VAL A 50 6.204 -10.089 -8.773 1.00 0.61 H new ATOM 0 HA VAL A 50 4.321 -8.058 -9.677 1.00 0.87 H new ATOM 0 HB VAL A 50 4.218 -9.736 -7.202 1.00 1.10 H new ATOM 0 HG11 VAL A 50 1.747 -9.454 -7.659 1.00 1.63 H new ATOM 0 HG12 VAL A 50 2.555 -7.874 -7.515 1.00 1.63 H new ATOM 0 HG13 VAL A 50 2.141 -8.519 -9.121 1.00 1.63 H new ATOM 0 HG21 VAL A 50 2.947 -11.410 -8.527 1.00 1.41 H new ATOM 0 HG22 VAL A 50 3.308 -10.501 -10.014 1.00 1.41 H new ATOM 0 HG23 VAL A 50 4.626 -11.269 -9.098 1.00 1.41 H new ATOM 764 N GLY A 51 5.651 -6.230 -8.386 1.00 0.85 N ATOM 765 CA GLY A 51 6.229 -5.137 -7.610 1.00 0.84 C ATOM 766 C GLY A 51 5.455 -4.797 -6.334 1.00 0.82 C ATOM 767 O GLY A 51 4.348 -5.285 -6.092 1.00 1.03 O ATOM 0 H GLY A 51 5.507 -5.995 -9.368 1.00 0.85 H new ATOM 0 HA2 GLY A 51 7.253 -5.398 -7.342 1.00 0.84 H new ATOM 0 HA3 GLY A 51 6.281 -4.248 -8.238 1.00 0.84 H new ATOM 771 N ILE A 52 6.076 -3.970 -5.496 1.00 0.70 N ATOM 772 CA ILE A 52 5.645 -3.631 -4.147 1.00 0.64 C ATOM 773 C ILE A 52 6.387 -2.357 -3.750 1.00 0.65 C ATOM 774 O ILE A 52 7.481 -2.102 -4.253 1.00 0.76 O ATOM 775 CB ILE A 52 5.962 -4.799 -3.181 1.00 0.54 C ATOM 776 CG1 ILE A 52 5.608 -4.517 -1.707 1.00 0.55 C ATOM 777 CG2 ILE A 52 7.449 -5.186 -3.230 1.00 0.58 C ATOM 778 CD1 ILE A 52 4.112 -4.336 -1.446 1.00 1.87 C ATOM 0 H ILE A 52 6.940 -3.494 -5.757 1.00 0.70 H new ATOM 0 HA ILE A 52 4.569 -3.464 -4.101 1.00 0.64 H new ATOM 0 HB ILE A 52 5.330 -5.612 -3.537 1.00 0.54 H new ATOM 0 HG12 ILE A 52 5.976 -5.339 -1.093 1.00 0.55 H new ATOM 0 HG13 ILE A 52 6.133 -3.618 -1.384 1.00 0.55 H new ATOM 0 HG21 ILE A 52 7.634 -6.009 -2.539 1.00 0.58 H new ATOM 0 HG22 ILE A 52 7.711 -5.496 -4.242 1.00 0.58 H new ATOM 0 HG23 ILE A 52 8.058 -4.328 -2.944 1.00 0.58 H new ATOM 0 HD11 ILE A 52 3.949 -4.142 -0.386 1.00 1.87 H new ATOM 0 HD12 ILE A 52 3.740 -3.495 -2.031 1.00 1.87 H new ATOM 0 HD13 ILE A 52 3.580 -5.242 -1.735 1.00 1.87 H new ATOM 790 N HIS A 53 5.813 -1.541 -2.870 1.00 0.59 N ATOM 791 CA HIS A 53 6.524 -0.488 -2.164 1.00 0.58 C ATOM 792 C HIS A 53 5.790 -0.271 -0.843 1.00 0.49 C ATOM 793 O HIS A 53 4.566 -0.350 -0.832 1.00 0.56 O ATOM 794 CB HIS A 53 6.544 0.794 -3.008 1.00 0.70 C ATOM 795 CG HIS A 53 7.298 1.912 -2.333 1.00 0.97 C ATOM 796 ND1 HIS A 53 8.675 2.020 -2.258 1.00 2.02 N ATOM 797 CD2 HIS A 53 6.749 2.874 -1.528 1.00 2.27 C ATOM 798 CE1 HIS A 53 8.958 3.034 -1.419 1.00 2.26 C ATOM 799 NE2 HIS A 53 7.805 3.566 -0.968 1.00 2.46 N ATOM 0 H HIS A 53 4.824 -1.597 -2.626 1.00 0.59 H new ATOM 0 HA HIS A 53 7.563 -0.762 -1.979 1.00 0.58 H new ATOM 0 HB2 HIS A 53 7.001 0.583 -3.975 1.00 0.70 H new ATOM 0 HB3 HIS A 53 5.520 1.114 -3.202 1.00 0.70 H new ATOM 0 HD2 HIS A 53 5.697 3.056 -1.363 1.00 2.27 H new ATOM 0 HE1 HIS A 53 9.950 3.367 -1.151 1.00 2.26 H new ATOM 0 HE2 HIS A 53 7.725 4.350 -0.320 1.00 2.46 H new ATOM 808 N CYS A 54 6.512 0.014 0.244 1.00 0.48 N ATOM 809 CA CYS A 54 5.927 0.348 1.538 1.00 0.45 C ATOM 810 C CYS A 54 6.398 1.733 1.953 1.00 0.49 C ATOM 811 O CYS A 54 7.437 2.193 1.481 1.00 0.54 O ATOM 812 CB CYS A 54 6.281 -0.696 2.597 1.00 0.52 C ATOM 813 SG CYS A 54 5.560 -2.332 2.326 1.00 1.50 S ATOM 0 H CYS A 54 7.532 0.018 0.246 1.00 0.48 H new ATOM 0 HA CYS A 54 4.841 0.349 1.447 1.00 0.45 H new ATOM 0 HB2 CYS A 54 7.366 -0.796 2.639 1.00 0.52 H new ATOM 0 HB3 CYS A 54 5.956 -0.329 3.571 1.00 0.52 H new ATOM 818 N CYS A 55 5.628 2.416 2.801 1.00 0.52 N ATOM 819 CA CYS A 55 5.949 3.744 3.293 1.00 0.61 C ATOM 820 C CYS A 55 5.317 3.954 4.667 1.00 0.50 C ATOM 821 O CYS A 55 4.470 3.170 5.094 1.00 0.41 O ATOM 822 CB CYS A 55 5.534 4.809 2.272 1.00 0.73 C ATOM 823 SG CYS A 55 3.808 4.803 1.723 1.00 0.67 S ATOM 0 H CYS A 55 4.750 2.050 3.168 1.00 0.52 H new ATOM 0 HA CYS A 55 7.027 3.842 3.418 1.00 0.61 H new ATOM 0 HB2 CYS A 55 5.749 5.788 2.699 1.00 0.73 H new ATOM 0 HB3 CYS A 55 6.168 4.699 1.393 1.00 0.73 H new ATOM 828 N GLN A 56 5.811 4.979 5.371 1.00 0.64 N ATOM 829 CA GLN A 56 5.730 5.104 6.826 1.00 0.66 C ATOM 830 C GLN A 56 5.199 6.483 7.250 1.00 0.67 C ATOM 831 O GLN A 56 5.495 6.961 8.347 1.00 0.82 O ATOM 832 CB GLN A 56 7.124 4.749 7.389 1.00 1.01 C ATOM 833 CG GLN A 56 7.446 5.008 8.872 1.00 1.45 C ATOM 834 CD GLN A 56 6.421 4.482 9.879 1.00 2.88 C ATOM 835 OE1 GLN A 56 5.459 3.798 9.543 1.00 3.71 O ATOM 836 NE2 GLN A 56 6.612 4.807 11.153 1.00 4.30 N ATOM 0 H GLN A 56 6.290 5.764 4.930 1.00 0.64 H new ATOM 0 HA GLN A 56 5.001 4.412 7.248 1.00 0.66 H new ATOM 0 HB2 GLN A 56 7.288 3.688 7.203 1.00 1.01 H new ATOM 0 HB3 GLN A 56 7.860 5.294 6.798 1.00 1.01 H new ATOM 0 HG2 GLN A 56 8.413 4.558 9.098 1.00 1.45 H new ATOM 0 HG3 GLN A 56 7.552 6.083 9.019 1.00 1.45 H new ATOM 0 HE21 GLN A 56 7.416 5.376 11.419 1.00 4.30 H new ATOM 0 HE22 GLN A 56 5.955 4.487 11.865 1.00 4.30 H new ATOM 845 N SER A 57 4.318 7.073 6.442 1.00 0.59 N ATOM 846 CA SER A 57 3.545 8.249 6.826 1.00 0.48 C ATOM 847 C SER A 57 2.074 7.917 6.611 1.00 0.50 C ATOM 848 O SER A 57 1.758 6.959 5.907 1.00 0.67 O ATOM 849 CB SER A 57 3.996 9.500 6.056 1.00 0.55 C ATOM 850 OG SER A 57 5.407 9.605 6.094 1.00 1.26 O ATOM 0 H SER A 57 4.121 6.744 5.497 1.00 0.59 H new ATOM 0 HA SER A 57 3.710 8.492 7.876 1.00 0.48 H new ATOM 0 HB2 SER A 57 3.654 9.445 5.022 1.00 0.55 H new ATOM 0 HB3 SER A 57 3.544 10.390 6.494 1.00 0.55 H new ATOM 0 HG SER A 57 5.689 10.403 5.600 1.00 1.26 H new ATOM 856 N ASP A 58 1.169 8.668 7.235 1.00 0.52 N ATOM 857 CA ASP A 58 -0.234 8.547 6.904 1.00 0.63 C ATOM 858 C ASP A 58 -0.415 9.023 5.464 1.00 0.58 C ATOM 859 O ASP A 58 0.323 9.885 4.990 1.00 0.67 O ATOM 860 CB ASP A 58 -1.077 9.387 7.876 1.00 0.74 C ATOM 861 CG ASP A 58 -0.670 10.849 7.818 1.00 1.80 C ATOM 862 OD1 ASP A 58 0.504 11.090 8.189 1.00 3.06 O ATOM 863 OD2 ASP A 58 -1.528 11.663 7.412 1.00 2.93 O ATOM 0 H ASP A 58 1.384 9.353 7.959 1.00 0.52 H new ATOM 0 HA ASP A 58 -0.566 7.513 6.993 1.00 0.63 H new ATOM 0 HB2 ASP A 58 -2.134 9.289 7.627 1.00 0.74 H new ATOM 0 HB3 ASP A 58 -0.953 9.010 8.891 1.00 0.74 H new ATOM 868 N LYS A 59 -1.381 8.432 4.759 1.00 0.50 N ATOM 869 CA LYS A 59 -1.758 8.830 3.409 1.00 0.53 C ATOM 870 C LYS A 59 -0.550 8.828 2.458 1.00 0.50 C ATOM 871 O LYS A 59 -0.499 9.603 1.509 1.00 0.72 O ATOM 872 CB LYS A 59 -2.463 10.205 3.443 1.00 0.72 C ATOM 873 CG LYS A 59 -3.337 10.449 4.689 1.00 1.28 C ATOM 874 CD LYS A 59 -3.923 11.871 4.740 1.00 1.32 C ATOM 875 CE LYS A 59 -5.091 12.119 3.774 1.00 1.50 C ATOM 876 NZ LYS A 59 -6.307 11.368 4.158 1.00 2.92 N ATOM 0 H LYS A 59 -1.930 7.651 5.119 1.00 0.50 H new ATOM 0 HA LYS A 59 -2.460 8.096 3.015 1.00 0.53 H new ATOM 0 HB2 LYS A 59 -1.706 10.988 3.388 1.00 0.72 H new ATOM 0 HB3 LYS A 59 -3.086 10.301 2.554 1.00 0.72 H new ATOM 0 HG2 LYS A 59 -4.152 9.725 4.703 1.00 1.28 H new ATOM 0 HG3 LYS A 59 -2.741 10.275 5.585 1.00 1.28 H new ATOM 0 HD2 LYS A 59 -4.261 12.074 5.756 1.00 1.32 H new ATOM 0 HD3 LYS A 59 -3.129 12.585 4.519 1.00 1.32 H new ATOM 0 HE2 LYS A 59 -5.318 13.185 3.748 1.00 1.50 H new ATOM 0 HE3 LYS A 59 -4.793 11.832 2.766 1.00 1.50 H new ATOM 0 HZ1 LYS A 59 -7.073 11.580 3.487 1.00 2.92 H new ATOM 0 HZ2 LYS A 59 -6.105 10.348 4.141 1.00 2.92 H new ATOM 0 HZ3 LYS A 59 -6.599 11.647 5.116 1.00 2.92 H new ATOM 890 N CYS A 60 0.431 7.955 2.693 1.00 0.53 N ATOM 891 CA CYS A 60 1.684 7.971 1.946 1.00 0.51 C ATOM 892 C CYS A 60 1.572 7.179 0.646 1.00 0.55 C ATOM 893 O CYS A 60 2.211 7.515 -0.348 1.00 0.67 O ATOM 894 CB CYS A 60 2.821 7.471 2.842 1.00 0.47 C ATOM 895 SG CYS A 60 2.801 5.718 3.281 1.00 0.45 S ATOM 0 H CYS A 60 0.378 7.223 3.402 1.00 0.53 H new ATOM 0 HA CYS A 60 1.911 8.996 1.652 1.00 0.51 H new ATOM 0 HB2 CYS A 60 3.766 7.686 2.343 1.00 0.47 H new ATOM 0 HB3 CYS A 60 2.808 8.052 3.764 1.00 0.47 H new ATOM 900 N ASN A 61 0.749 6.130 0.627 1.00 0.53 N ATOM 901 CA ASN A 61 0.672 5.196 -0.488 1.00 0.57 C ATOM 902 C ASN A 61 -0.275 5.705 -1.583 1.00 0.69 C ATOM 903 O ASN A 61 -1.194 5.000 -1.995 1.00 0.98 O ATOM 904 CB ASN A 61 0.288 3.798 0.025 1.00 0.52 C ATOM 905 CG ASN A 61 -1.112 3.754 0.637 1.00 0.45 C ATOM 906 OD1 ASN A 61 -1.524 4.688 1.324 1.00 0.50 O ATOM 907 ND2 ASN A 61 -1.836 2.663 0.415 1.00 0.53 N ATOM 0 H ASN A 61 0.114 5.906 1.393 1.00 0.53 H new ATOM 0 HA ASN A 61 1.655 5.119 -0.953 1.00 0.57 H new ATOM 0 HB2 ASN A 61 0.342 3.087 -0.799 1.00 0.52 H new ATOM 0 HB3 ASN A 61 1.015 3.477 0.771 1.00 0.52 H new ATOM 0 HD21 ASN A 61 -2.768 2.579 0.820 1.00 0.53 H new ATOM 0 HD22 ASN A 61 -1.460 1.910 -0.160 1.00 0.53 H new ATOM 914 N TYR A 62 -0.051 6.932 -2.058 1.00 0.65 N ATOM 915 CA TYR A 62 -0.905 7.547 -3.068 1.00 0.83 C ATOM 916 C TYR A 62 -0.805 6.811 -4.408 1.00 1.22 C ATOM 917 O TYR A 62 0.273 6.347 -4.781 1.00 1.67 O ATOM 918 CB TYR A 62 -0.545 9.023 -3.238 1.00 0.79 C ATOM 919 CG TYR A 62 -1.447 9.857 -4.135 1.00 1.05 C ATOM 920 CD1 TYR A 62 -2.844 9.855 -3.966 1.00 1.92 C ATOM 921 CD2 TYR A 62 -0.866 10.752 -5.052 1.00 2.29 C ATOM 922 CE1 TYR A 62 -3.652 10.749 -4.693 1.00 2.10 C ATOM 923 CE2 TYR A 62 -1.671 11.649 -5.776 1.00 2.59 C ATOM 924 CZ TYR A 62 -3.059 11.665 -5.578 1.00 1.81 C ATOM 925 OH TYR A 62 -3.824 12.574 -6.246 1.00 2.26 O ATOM 0 H TYR A 62 0.724 7.522 -1.754 1.00 0.65 H new ATOM 0 HA TYR A 62 -1.937 7.473 -2.726 1.00 0.83 H new ATOM 0 HB2 TYR A 62 -0.531 9.484 -2.250 1.00 0.79 H new ATOM 0 HB3 TYR A 62 0.470 9.081 -3.631 1.00 0.79 H new ATOM 0 HD1 TYR A 62 -3.299 9.163 -3.274 1.00 1.92 H new ATOM 0 HD2 TYR A 62 0.204 10.750 -5.201 1.00 2.29 H new ATOM 0 HE1 TYR A 62 -4.725 10.731 -4.571 1.00 2.10 H new ATOM 0 HE2 TYR A 62 -1.220 12.327 -6.486 1.00 2.59 H new ATOM 0 HH TYR A 62 -3.251 13.129 -6.814 1.00 2.26 H new TER 935 TYR A 62