USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 445 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 HIS : no HE2:sc= -4.61! C(o=-5.1!,f=-9.7!) USER MOD Set 1.2: A 53 SER OG : rot 171:sc= -0.449 USER MOD Set 2.1: A 5 ASN : amide:sc= -0.634 K(o=-12,f=-22!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -11.2! C(o=-12!,f=-18!) USER MOD Single : A 1 ARG N :NH3+ -105:sc= 0.111 (180deg=0) USER MOD Single : A 7 GLN :FLIP amide:sc= -1.47 F(o=-3.3!,f=-1.5) USER MOD Single : A 8 SER OG : rot 144:sc= -0.866 USER MOD Single : A 9 SER OG : rot 180:sc= -0.468 USER MOD Single : A 10 GLN :FLIP amide:sc= -13.3! C(o=-16!,f=-13!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.154 USER MOD Single : A 18 SER OG : rot 180:sc= -0.554 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -127:sc= 0.321 USER MOD Single : A 25 TYR OH : rot -115:sc= 0.743 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.258 F(o=-1.4,f=-0.26) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.161 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 161:sc= -0.105 (180deg=-0.548) USER MOD Single : A 57 SER OG : rot 180:sc= -0.301 USER MOD Single : A 61 ASN : amide:sc= -2.19! C(o=-2.2!,f=-13!) USER MOD Single : A 62 ASN : amide:sc= -1.25! C(o=-1.3!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.544 0.308 0.416 1.00 0.75 N ATOM 2 CA ARG A 1 -0.034 1.403 1.283 1.00 0.54 C ATOM 3 C ARG A 1 0.455 2.564 0.424 1.00 0.47 C ATOM 4 O ARG A 1 0.632 2.426 -0.768 1.00 0.54 O ATOM 5 CB ARG A 1 1.161 0.909 2.120 1.00 0.32 C ATOM 6 CG ARG A 1 0.709 0.516 3.533 1.00 0.22 C ATOM 7 CD ARG A 1 1.941 0.411 4.434 1.00 0.18 C ATOM 8 NE ARG A 1 1.500 0.111 5.824 1.00 0.37 N ATOM 9 CZ ARG A 1 0.669 -0.873 6.032 1.00 0.21 C ATOM 10 NH1 ARG A 1 -0.599 -0.697 5.768 1.00 2.68 N ATOM 11 NH2 ARG A 1 1.135 -2.002 6.488 1.00 1.80 N ATOM 0 H1 ARG A 1 -1.584 0.298 0.445 1.00 0.75 H new ATOM 0 H2 ARG A 1 -0.226 0.463 -0.562 1.00 0.75 H new ATOM 0 H3 ARG A 1 -0.180 -0.604 0.758 1.00 0.75 H new ATOM 0 HA ARG A 1 -0.848 1.722 1.934 1.00 0.54 H new ATOM 0 HB2 ARG A 1 1.625 0.053 1.630 1.00 0.32 H new ATOM 0 HB3 ARG A 1 1.918 1.691 2.179 1.00 0.32 H new ATOM 0 HG2 ARG A 1 0.015 1.259 3.927 1.00 0.22 H new ATOM 0 HG3 ARG A 1 0.177 -0.435 3.508 1.00 0.22 H new ATOM 0 HD2 ARG A 1 2.606 -0.373 4.072 1.00 0.18 H new ATOM 0 HD3 ARG A 1 2.505 1.343 4.411 1.00 0.18 H new ATOM 0 HE ARG A 1 1.844 0.669 6.606 1.00 0.37 H new ATOM 0 HH11 ARG A 1 -0.925 0.199 5.405 1.00 2.68 H new ATOM 0 HH12 ARG A 1 -1.263 -1.456 5.925 1.00 2.68 H new ATOM 0 HH21 ARG A 1 2.132 -2.104 6.675 1.00 1.80 H new ATOM 0 HH22 ARG A 1 0.502 -2.784 6.657 1.00 1.80 H new ATOM 27 N ILE A 2 0.656 3.692 1.049 1.00 0.37 N ATOM 28 CA ILE A 2 1.136 4.878 0.290 1.00 0.32 C ATOM 29 C ILE A 2 2.027 5.734 1.169 1.00 0.28 C ATOM 30 O ILE A 2 1.969 5.656 2.377 1.00 0.31 O ATOM 31 CB ILE A 2 -0.065 5.734 -0.142 1.00 0.34 C ATOM 32 CG1 ILE A 2 -0.831 5.011 -1.252 1.00 0.47 C ATOM 33 CG2 ILE A 2 0.469 7.091 -0.680 1.00 0.25 C ATOM 34 CD1 ILE A 2 -2.031 5.851 -1.681 1.00 0.48 C ATOM 0 H ILE A 2 0.509 3.842 2.047 1.00 0.37 H new ATOM 0 HA ILE A 2 1.692 4.529 -0.580 1.00 0.32 H new ATOM 0 HB ILE A 2 -0.733 5.901 0.703 1.00 0.34 H new ATOM 0 HG12 ILE A 2 -0.175 4.835 -2.104 1.00 0.47 H new ATOM 0 HG13 ILE A 2 -1.165 4.035 -0.900 1.00 0.47 H new ATOM 0 HG21 ILE A 2 -0.369 7.714 -0.992 1.00 0.25 H new ATOM 0 HG22 ILE A 2 1.026 7.600 0.106 1.00 0.25 H new ATOM 0 HG23 ILE A 2 1.125 6.912 -1.532 1.00 0.25 H new ATOM 0 HD11 ILE A 2 -2.574 5.333 -2.472 1.00 0.48 H new ATOM 0 HD12 ILE A 2 -2.692 6.004 -0.828 1.00 0.48 H new ATOM 0 HD13 ILE A 2 -1.686 6.817 -2.051 1.00 0.48 H new ATOM 46 N CYS A 3 2.826 6.541 0.539 1.00 0.23 N ATOM 47 CA CYS A 3 3.735 7.423 1.326 1.00 0.21 C ATOM 48 C CYS A 3 4.022 8.713 0.561 1.00 0.27 C ATOM 49 O CYS A 3 4.312 8.688 -0.619 1.00 0.42 O ATOM 50 CB CYS A 3 5.074 6.709 1.564 1.00 0.31 C ATOM 51 SG CYS A 3 5.154 5.360 2.785 1.00 0.30 S ATOM 0 H CYS A 3 2.893 6.631 -0.475 1.00 0.23 H new ATOM 0 HA CYS A 3 3.247 7.652 2.273 1.00 0.21 H new ATOM 0 HB2 CYS A 3 5.406 6.306 0.607 1.00 0.31 H new ATOM 0 HB3 CYS A 3 5.801 7.465 1.861 1.00 0.31 H new ATOM 56 N PHE A 4 3.933 9.816 1.250 1.00 0.18 N ATOM 57 CA PHE A 4 4.200 11.122 0.582 1.00 0.24 C ATOM 58 C PHE A 4 5.703 11.275 0.402 1.00 0.29 C ATOM 59 O PHE A 4 6.451 11.077 1.340 1.00 0.60 O ATOM 60 CB PHE A 4 3.655 12.254 1.472 1.00 0.32 C ATOM 61 CG PHE A 4 2.136 12.338 1.299 1.00 0.35 C ATOM 62 CD1 PHE A 4 1.584 12.591 0.055 1.00 2.61 C ATOM 63 CD2 PHE A 4 1.298 12.103 2.367 1.00 2.18 C ATOM 64 CE1 PHE A 4 0.220 12.591 -0.120 1.00 2.72 C ATOM 65 CE2 PHE A 4 -0.072 12.108 2.191 1.00 2.07 C ATOM 66 CZ PHE A 4 -0.607 12.347 0.944 1.00 0.49 C ATOM 0 H PHE A 4 3.689 9.871 2.239 1.00 0.18 H new ATOM 0 HA PHE A 4 3.712 11.165 -0.392 1.00 0.24 H new ATOM 0 HB2 PHE A 4 3.905 12.065 2.516 1.00 0.32 H new ATOM 0 HB3 PHE A 4 4.118 13.203 1.200 1.00 0.32 H new ATOM 0 HD1 PHE A 4 2.231 12.790 -0.786 1.00 2.61 H new ATOM 0 HD2 PHE A 4 1.714 11.914 3.346 1.00 2.18 H new ATOM 0 HE1 PHE A 4 -0.199 12.783 -1.097 1.00 2.72 H new ATOM 0 HE2 PHE A 4 -0.725 11.924 3.032 1.00 2.07 H new ATOM 0 HZ PHE A 4 -1.678 12.342 0.806 1.00 0.49 H new ATOM 76 N ASN A 5 6.119 11.626 -0.794 1.00 0.09 N ATOM 77 CA ASN A 5 7.586 11.783 -1.032 1.00 0.12 C ATOM 78 C ASN A 5 8.011 13.141 -1.588 1.00 0.17 C ATOM 79 O ASN A 5 8.754 13.191 -2.548 1.00 0.25 O ATOM 80 CB ASN A 5 8.007 10.716 -2.034 1.00 0.34 C ATOM 81 CG ASN A 5 7.178 10.878 -3.301 1.00 0.55 C ATOM 82 OD1 ASN A 5 6.189 11.583 -3.329 1.00 1.50 O ATOM 83 ND2 ASN A 5 7.552 10.246 -4.369 1.00 1.19 N ATOM 0 H ASN A 5 5.518 11.807 -1.598 1.00 0.09 H new ATOM 0 HA ASN A 5 8.068 11.689 -0.059 1.00 0.12 H new ATOM 0 HB2 ASN A 5 9.068 10.811 -2.263 1.00 0.34 H new ATOM 0 HB3 ASN A 5 7.860 9.722 -1.611 1.00 0.34 H new ATOM 0 HD21 ASN A 5 7.016 10.341 -5.232 1.00 1.19 H new ATOM 0 HD22 ASN A 5 8.382 9.654 -4.347 1.00 1.19 H new ATOM 90 N HIS A 6 7.546 14.210 -0.988 1.00 0.31 N ATOM 91 CA HIS A 6 7.945 15.559 -1.498 1.00 0.52 C ATOM 92 C HIS A 6 8.813 16.298 -0.470 1.00 0.72 C ATOM 93 O HIS A 6 10.005 16.086 -0.432 1.00 1.90 O ATOM 94 CB HIS A 6 6.690 16.377 -1.803 1.00 0.37 C ATOM 95 CG HIS A 6 5.501 15.748 -1.149 1.00 0.33 C ATOM 96 ND1 HIS A 6 4.807 16.248 -0.218 1.00 0.40 N ATOM 97 CD2 HIS A 6 4.917 14.578 -1.459 1.00 0.23 C ATOM 98 CE1 HIS A 6 3.836 15.473 0.063 1.00 0.35 C ATOM 99 NE2 HIS A 6 3.842 14.393 -0.698 1.00 0.23 N ATOM 0 H HIS A 6 6.920 14.209 -0.183 1.00 0.31 H new ATOM 0 HA HIS A 6 8.531 15.430 -2.408 1.00 0.52 H new ATOM 0 HB2 HIS A 6 6.815 17.399 -1.444 1.00 0.37 H new ATOM 0 HB3 HIS A 6 6.536 16.434 -2.880 1.00 0.37 H new ATOM 0 HD2 HIS A 6 5.268 13.890 -2.214 1.00 0.23 H new ATOM 0 HE1 HIS A 6 3.100 15.674 0.828 1.00 0.35 H new ATOM 0 HE2 HIS A 6 3.186 13.612 -0.701 1.00 0.23 H new ATOM 107 N GLN A 7 8.200 17.133 0.345 1.00 0.69 N ATOM 108 CA GLN A 7 8.965 17.903 1.381 1.00 0.52 C ATOM 109 C GLN A 7 8.190 19.162 1.772 1.00 0.60 C ATOM 110 O GLN A 7 7.331 19.613 1.046 1.00 0.90 O ATOM 111 CB GLN A 7 10.326 18.363 0.801 1.00 0.58 C ATOM 112 CG GLN A 7 11.461 17.409 1.215 1.00 0.43 C ATOM 113 CD GLN A 7 12.337 18.091 2.265 1.00 0.65 C ATOM 114 OE1 GLN A 7 11.766 18.733 3.247 1.00 1.02 O flip ATOM 115 NE2 GLN A 7 13.550 18.048 2.201 1.00 0.60 N flip ATOM 0 H GLN A 7 7.196 17.313 0.335 1.00 0.69 H new ATOM 0 HA GLN A 7 9.113 17.255 2.245 1.00 0.52 H new ATOM 0 HB2 GLN A 7 10.264 18.408 -0.286 1.00 0.58 H new ATOM 0 HB3 GLN A 7 10.550 19.371 1.149 1.00 0.58 H new ATOM 0 HG2 GLN A 7 11.046 16.484 1.616 1.00 0.43 H new ATOM 0 HG3 GLN A 7 12.060 17.139 0.345 1.00 0.43 H new ATOM 0 HE21 GLN A 7 14.003 17.548 1.436 1.00 0.60 H new ATOM 0 HE22 GLN A 7 14.115 18.512 2.912 1.00 0.60 H new ATOM 124 N SER A 8 8.520 19.696 2.919 1.00 0.42 N ATOM 125 CA SER A 8 7.835 20.931 3.408 1.00 0.51 C ATOM 126 C SER A 8 6.372 21.011 2.965 1.00 0.67 C ATOM 127 O SER A 8 5.516 20.347 3.518 1.00 1.18 O ATOM 128 CB SER A 8 8.577 22.141 2.834 1.00 0.48 C ATOM 129 OG SER A 8 8.769 21.811 1.467 1.00 2.66 O ATOM 0 H SER A 8 9.239 19.328 3.542 1.00 0.42 H new ATOM 0 HA SER A 8 7.849 20.913 4.498 1.00 0.51 H new ATOM 0 HB2 SER A 8 7.995 23.056 2.946 1.00 0.48 H new ATOM 0 HB3 SER A 8 9.527 22.304 3.342 1.00 0.48 H new ATOM 0 HG SER A 8 8.685 22.620 0.920 1.00 2.66 H new ATOM 135 N SER A 9 6.124 21.830 1.969 1.00 0.80 N ATOM 136 CA SER A 9 4.733 21.989 1.457 1.00 0.82 C ATOM 137 C SER A 9 4.619 21.558 -0.007 1.00 1.27 C ATOM 138 O SER A 9 4.584 20.383 -0.281 1.00 3.43 O ATOM 139 CB SER A 9 4.352 23.470 1.566 1.00 0.73 C ATOM 140 OG SER A 9 3.091 23.552 0.918 1.00 0.72 O ATOM 0 H SER A 9 6.828 22.393 1.492 1.00 0.80 H new ATOM 0 HA SER A 9 4.068 21.359 2.048 1.00 0.82 H new ATOM 0 HB2 SER A 9 4.287 23.789 2.606 1.00 0.73 H new ATOM 0 HB3 SER A 9 5.091 24.108 1.082 1.00 0.73 H new ATOM 0 HG SER A 9 2.769 24.477 0.944 1.00 0.72 H new ATOM 146 N GLN A 10 4.610 22.535 -0.898 1.00 0.82 N ATOM 147 CA GLN A 10 4.499 22.286 -2.375 1.00 0.68 C ATOM 148 C GLN A 10 3.519 21.139 -2.718 1.00 0.60 C ATOM 149 O GLN A 10 3.162 20.344 -1.878 1.00 0.70 O ATOM 150 CB GLN A 10 5.905 22.005 -2.995 1.00 0.91 C ATOM 151 CG GLN A 10 6.990 21.632 -1.966 1.00 1.99 C ATOM 152 CD GLN A 10 6.918 20.129 -1.705 1.00 2.12 C ATOM 153 OE1 GLN A 10 5.827 19.499 -2.025 1.00 2.90 O flip ATOM 154 NE2 GLN A 10 7.854 19.518 -1.231 1.00 2.06 N flip ATOM 0 H GLN A 10 4.677 23.522 -0.649 1.00 0.82 H new ATOM 0 HA GLN A 10 4.089 23.195 -2.814 1.00 0.68 H new ATOM 0 HB2 GLN A 10 5.814 21.195 -3.719 1.00 0.91 H new ATOM 0 HB3 GLN A 10 6.230 22.889 -3.544 1.00 0.91 H new ATOM 0 HG2 GLN A 10 7.977 21.904 -2.341 1.00 1.99 H new ATOM 0 HG3 GLN A 10 6.838 22.185 -1.039 1.00 1.99 H new ATOM 0 HE21 GLN A 10 8.710 20.012 -0.980 1.00 2.06 H new ATOM 0 HE22 GLN A 10 7.784 18.511 -1.084 1.00 2.06 H new ATOM 163 N PRO A 11 3.049 21.097 -3.951 1.00 0.49 N ATOM 164 CA PRO A 11 2.113 20.036 -4.364 1.00 0.43 C ATOM 165 C PRO A 11 2.577 18.668 -3.848 1.00 0.49 C ATOM 166 O PRO A 11 3.720 18.292 -4.014 1.00 1.18 O ATOM 167 CB PRO A 11 2.131 20.100 -5.900 1.00 0.33 C ATOM 168 CG PRO A 11 2.797 21.449 -6.295 1.00 0.34 C ATOM 169 CD PRO A 11 3.367 22.078 -5.014 1.00 0.45 C ATOM 0 HA PRO A 11 1.110 20.174 -3.960 1.00 0.43 H new ATOM 0 HB2 PRO A 11 2.689 19.260 -6.314 1.00 0.33 H new ATOM 0 HB3 PRO A 11 1.119 20.039 -6.300 1.00 0.33 H new ATOM 0 HG2 PRO A 11 3.589 21.286 -7.026 1.00 0.34 H new ATOM 0 HG3 PRO A 11 2.068 22.115 -6.757 1.00 0.34 H new ATOM 0 HD2 PRO A 11 4.442 22.242 -5.095 1.00 0.45 H new ATOM 0 HD3 PRO A 11 2.911 23.047 -4.810 1.00 0.45 H new ATOM 177 N GLN A 12 1.669 17.950 -3.233 1.00 0.54 N ATOM 178 CA GLN A 12 2.026 16.608 -2.690 1.00 0.51 C ATOM 179 C GLN A 12 2.065 15.501 -3.735 1.00 0.45 C ATOM 180 O GLN A 12 1.159 15.321 -4.525 1.00 0.57 O ATOM 181 CB GLN A 12 0.987 16.212 -1.635 1.00 0.61 C ATOM 182 CG GLN A 12 -0.351 15.928 -2.318 1.00 0.68 C ATOM 183 CD GLN A 12 -1.501 16.398 -1.422 1.00 0.82 C ATOM 184 OE1 GLN A 12 -1.479 16.223 -0.220 1.00 1.45 O ATOM 185 NE2 GLN A 12 -2.527 16.994 -1.969 1.00 2.20 N ATOM 0 H GLN A 12 0.701 18.236 -3.085 1.00 0.54 H new ATOM 0 HA GLN A 12 3.032 16.704 -2.281 1.00 0.51 H new ATOM 0 HB2 GLN A 12 1.324 15.330 -1.091 1.00 0.61 H new ATOM 0 HB3 GLN A 12 0.872 17.013 -0.904 1.00 0.61 H new ATOM 0 HG2 GLN A 12 -0.395 16.439 -3.280 1.00 0.68 H new ATOM 0 HG3 GLN A 12 -0.448 14.861 -2.520 1.00 0.68 H new ATOM 0 HE21 GLN A 12 -2.552 17.144 -2.978 1.00 2.20 H new ATOM 0 HE22 GLN A 12 -3.303 17.309 -1.387 1.00 2.20 H new ATOM 194 N THR A 13 3.150 14.791 -3.700 1.00 0.29 N ATOM 195 CA THR A 13 3.355 13.663 -4.638 1.00 0.21 C ATOM 196 C THR A 13 3.368 12.399 -3.794 1.00 0.19 C ATOM 197 O THR A 13 3.559 12.483 -2.603 1.00 0.68 O ATOM 198 CB THR A 13 4.714 13.835 -5.326 1.00 0.15 C ATOM 199 OG1 THR A 13 4.997 15.218 -5.246 1.00 1.30 O ATOM 200 CG2 THR A 13 4.604 13.556 -6.827 1.00 1.19 C ATOM 0 H THR A 13 3.918 14.948 -3.048 1.00 0.29 H new ATOM 0 HA THR A 13 2.576 13.620 -5.399 1.00 0.21 H new ATOM 0 HB THR A 13 5.448 13.173 -4.866 1.00 0.15 H new ATOM 0 HG1 THR A 13 5.862 15.400 -5.670 1.00 1.30 H new ATOM 0 HG21 THR A 13 5.581 13.684 -7.293 1.00 1.19 H new ATOM 0 HG22 THR A 13 4.259 12.534 -6.983 1.00 1.19 H new ATOM 0 HG23 THR A 13 3.894 14.251 -7.275 1.00 1.19 H new ATOM 208 N THR A 14 3.155 11.261 -4.380 1.00 0.58 N ATOM 209 CA THR A 14 3.170 10.031 -3.539 1.00 0.54 C ATOM 210 C THR A 14 3.835 8.876 -4.239 1.00 0.46 C ATOM 211 O THR A 14 4.270 8.973 -5.369 1.00 0.97 O ATOM 212 CB THR A 14 1.726 9.633 -3.215 1.00 0.53 C ATOM 213 OG1 THR A 14 1.253 8.951 -4.361 1.00 1.04 O ATOM 214 CG2 THR A 14 0.848 10.869 -3.116 1.00 0.95 C ATOM 0 H THR A 14 2.976 11.125 -5.375 1.00 0.58 H new ATOM 0 HA THR A 14 3.735 10.254 -2.634 1.00 0.54 H new ATOM 0 HB THR A 14 1.697 9.060 -2.288 1.00 0.53 H new ATOM 0 HG1 THR A 14 0.327 8.667 -4.214 1.00 1.04 H new ATOM 0 HG21 THR A 14 -0.175 10.571 -2.885 1.00 0.95 H new ATOM 0 HG22 THR A 14 1.223 11.520 -2.326 1.00 0.95 H new ATOM 0 HG23 THR A 14 0.865 11.404 -4.065 1.00 0.95 H new ATOM 222 N LYS A 15 3.902 7.804 -3.528 1.00 0.42 N ATOM 223 CA LYS A 15 4.529 6.595 -4.087 1.00 0.56 C ATOM 224 C LYS A 15 4.043 5.369 -3.346 1.00 0.51 C ATOM 225 O LYS A 15 4.126 5.296 -2.130 1.00 0.41 O ATOM 226 CB LYS A 15 6.053 6.697 -3.926 1.00 0.71 C ATOM 227 CG LYS A 15 6.710 6.504 -5.296 1.00 1.06 C ATOM 228 CD LYS A 15 8.227 6.381 -5.123 1.00 1.40 C ATOM 229 CE LYS A 15 8.599 4.910 -4.922 1.00 1.94 C ATOM 230 NZ LYS A 15 9.847 4.795 -4.116 1.00 1.51 N ATOM 0 H LYS A 15 3.547 7.711 -2.576 1.00 0.42 H new ATOM 0 HA LYS A 15 4.264 6.512 -5.141 1.00 0.56 H new ATOM 0 HB2 LYS A 15 6.324 7.668 -3.511 1.00 0.71 H new ATOM 0 HB3 LYS A 15 6.410 5.941 -3.227 1.00 0.71 H new ATOM 0 HG2 LYS A 15 6.315 5.610 -5.778 1.00 1.06 H new ATOM 0 HG3 LYS A 15 6.475 7.347 -5.946 1.00 1.06 H new ATOM 0 HD2 LYS A 15 8.737 6.780 -6.000 1.00 1.40 H new ATOM 0 HD3 LYS A 15 8.555 6.971 -4.267 1.00 1.40 H new ATOM 0 HE2 LYS A 15 7.785 4.388 -4.420 1.00 1.94 H new ATOM 0 HE3 LYS A 15 8.738 4.428 -5.890 1.00 1.94 H new ATOM 0 HZ1 LYS A 15 10.086 3.791 -3.988 1.00 1.51 H new ATOM 0 HZ2 LYS A 15 10.625 5.276 -4.610 1.00 1.51 H new ATOM 0 HZ3 LYS A 15 9.702 5.237 -3.186 1.00 1.51 H new ATOM 244 N THR A 16 3.497 4.451 -4.082 1.00 0.65 N ATOM 245 CA THR A 16 3.004 3.228 -3.437 1.00 0.70 C ATOM 246 C THR A 16 4.205 2.431 -2.969 1.00 0.78 C ATOM 247 O THR A 16 4.998 1.990 -3.778 1.00 1.03 O ATOM 248 CB THR A 16 2.232 2.414 -4.471 1.00 0.85 C ATOM 249 OG1 THR A 16 1.919 3.323 -5.512 1.00 1.47 O ATOM 250 CG2 THR A 16 0.878 1.993 -3.906 1.00 2.79 C ATOM 0 H THR A 16 3.374 4.499 -5.093 1.00 0.65 H new ATOM 0 HA THR A 16 2.355 3.464 -2.594 1.00 0.70 H new ATOM 0 HB THR A 16 2.814 1.544 -4.774 1.00 0.85 H new ATOM 0 HG1 THR A 16 1.420 2.856 -6.215 1.00 1.47 H new ATOM 0 HG21 THR A 16 0.336 1.413 -4.653 1.00 2.79 H new ATOM 0 HG22 THR A 16 1.029 1.385 -3.014 1.00 2.79 H new ATOM 0 HG23 THR A 16 0.300 2.880 -3.647 1.00 2.79 H new ATOM 258 N CYS A 17 4.338 2.273 -1.683 1.00 0.57 N ATOM 259 CA CYS A 17 5.501 1.503 -1.189 1.00 0.66 C ATOM 260 C CYS A 17 5.677 0.248 -2.021 1.00 1.00 C ATOM 261 O CYS A 17 4.750 -0.508 -2.231 1.00 1.11 O ATOM 262 CB CYS A 17 5.292 1.134 0.275 1.00 0.35 C ATOM 263 SG CYS A 17 5.740 2.388 1.502 1.00 0.36 S ATOM 0 H CYS A 17 3.705 2.636 -0.970 1.00 0.57 H new ATOM 0 HA CYS A 17 6.399 2.115 -1.276 1.00 0.66 H new ATOM 0 HB2 CYS A 17 4.241 0.881 0.415 1.00 0.35 H new ATOM 0 HB3 CYS A 17 5.868 0.232 0.484 1.00 0.35 H new ATOM 268 N SER A 18 6.873 0.061 -2.475 1.00 1.25 N ATOM 269 CA SER A 18 7.163 -1.137 -3.311 1.00 1.59 C ATOM 270 C SER A 18 7.454 -2.376 -2.453 1.00 1.35 C ATOM 271 O SER A 18 7.724 -2.263 -1.274 1.00 0.97 O ATOM 272 CB SER A 18 8.396 -0.805 -4.166 1.00 2.03 C ATOM 273 OG SER A 18 7.914 -0.817 -5.504 1.00 4.30 O ATOM 0 H SER A 18 7.666 0.680 -2.308 1.00 1.25 H new ATOM 0 HA SER A 18 6.294 -1.370 -3.926 1.00 1.59 H new ATOM 0 HB2 SER A 18 8.812 0.167 -3.902 1.00 2.03 H new ATOM 0 HB3 SER A 18 9.188 -1.540 -4.023 1.00 2.03 H new ATOM 0 HG SER A 18 8.649 -0.610 -6.118 1.00 4.30 H new ATOM 279 N PRO A 19 7.394 -3.547 -3.067 1.00 1.62 N ATOM 280 CA PRO A 19 7.654 -4.802 -2.351 1.00 1.44 C ATOM 281 C PRO A 19 8.940 -4.683 -1.543 1.00 1.33 C ATOM 282 O PRO A 19 9.922 -4.143 -2.014 1.00 1.77 O ATOM 283 CB PRO A 19 7.793 -5.863 -3.459 1.00 1.89 C ATOM 284 CG PRO A 19 7.400 -5.192 -4.798 1.00 2.30 C ATOM 285 CD PRO A 19 7.107 -3.714 -4.509 1.00 2.15 C ATOM 0 HA PRO A 19 6.864 -5.057 -1.645 1.00 1.44 H new ATOM 0 HB2 PRO A 19 8.815 -6.239 -3.504 1.00 1.89 H new ATOM 0 HB3 PRO A 19 7.148 -6.718 -3.255 1.00 1.89 H new ATOM 0 HG2 PRO A 19 8.207 -5.287 -5.525 1.00 2.30 H new ATOM 0 HG3 PRO A 19 6.524 -5.679 -5.228 1.00 2.30 H new ATOM 0 HD2 PRO A 19 7.734 -3.060 -5.115 1.00 2.15 H new ATOM 0 HD3 PRO A 19 6.071 -3.464 -4.738 1.00 2.15 H new ATOM 293 N GLY A 20 8.917 -5.192 -0.345 1.00 0.90 N ATOM 294 CA GLY A 20 10.134 -5.106 0.504 1.00 1.03 C ATOM 295 C GLY A 20 9.979 -3.871 1.389 1.00 1.00 C ATOM 296 O GLY A 20 10.310 -3.881 2.558 1.00 1.16 O ATOM 0 H GLY A 20 8.116 -5.660 0.080 1.00 0.90 H new ATOM 0 HA2 GLY A 20 10.244 -6.004 1.112 1.00 1.03 H new ATOM 0 HA3 GLY A 20 11.029 -5.028 -0.113 1.00 1.03 H new ATOM 300 N GLU A 21 9.479 -2.825 0.785 1.00 1.04 N ATOM 301 CA GLU A 21 9.267 -1.562 1.522 1.00 1.02 C ATOM 302 C GLU A 21 7.874 -1.593 2.135 1.00 0.74 C ATOM 303 O GLU A 21 6.894 -1.625 1.419 1.00 0.64 O ATOM 304 CB GLU A 21 9.338 -0.415 0.509 1.00 1.17 C ATOM 305 CG GLU A 21 10.229 0.693 1.060 1.00 1.41 C ATOM 306 CD GLU A 21 11.696 0.271 0.944 1.00 1.69 C ATOM 307 OE1 GLU A 21 12.099 0.022 -0.179 1.00 2.33 O ATOM 308 OE2 GLU A 21 12.330 0.226 1.985 1.00 1.60 O ATOM 0 H GLU A 21 9.208 -2.800 -0.198 1.00 1.04 H new ATOM 0 HA GLU A 21 10.015 -1.432 2.304 1.00 1.02 H new ATOM 0 HB2 GLU A 21 9.734 -0.777 -0.440 1.00 1.17 H new ATOM 0 HB3 GLU A 21 8.339 -0.028 0.310 1.00 1.17 H new ATOM 0 HG2 GLU A 21 10.061 1.618 0.509 1.00 1.41 H new ATOM 0 HG3 GLU A 21 9.978 0.893 2.102 1.00 1.41 H new ATOM 315 N SER A 22 7.811 -1.603 3.437 1.00 0.76 N ATOM 316 CA SER A 22 6.480 -1.638 4.100 1.00 0.65 C ATOM 317 C SER A 22 6.385 -0.619 5.226 1.00 0.79 C ATOM 318 O SER A 22 6.015 -0.954 6.333 1.00 1.24 O ATOM 319 CB SER A 22 6.281 -3.039 4.689 1.00 0.67 C ATOM 320 OG SER A 22 7.473 -3.277 5.423 1.00 0.68 O ATOM 0 H SER A 22 8.615 -1.589 4.065 1.00 0.76 H new ATOM 0 HA SER A 22 5.715 -1.398 3.361 1.00 0.65 H new ATOM 0 HB2 SER A 22 5.402 -3.080 5.332 1.00 0.67 H new ATOM 0 HB3 SER A 22 6.139 -3.784 3.906 1.00 0.67 H new ATOM 0 HG SER A 22 7.429 -4.163 5.840 1.00 0.68 H new ATOM 326 N SER A 23 6.731 0.601 4.936 1.00 0.78 N ATOM 327 CA SER A 23 6.653 1.631 6.003 1.00 0.82 C ATOM 328 C SER A 23 6.647 3.035 5.432 1.00 0.67 C ATOM 329 O SER A 23 6.954 3.249 4.281 1.00 0.96 O ATOM 330 CB SER A 23 7.879 1.506 6.914 1.00 1.35 C ATOM 331 OG SER A 23 7.950 2.765 7.567 1.00 0.95 O ATOM 0 H SER A 23 7.058 0.925 4.026 1.00 0.78 H new ATOM 0 HA SER A 23 5.725 1.466 6.551 1.00 0.82 H new ATOM 0 HB2 SER A 23 7.764 0.691 7.629 1.00 1.35 H new ATOM 0 HB3 SER A 23 8.783 1.302 6.341 1.00 1.35 H new ATOM 0 HG SER A 23 8.848 3.142 7.455 1.00 0.95 H new ATOM 337 N CYS A 24 6.285 3.956 6.272 1.00 0.62 N ATOM 338 CA CYS A 24 6.238 5.384 5.856 1.00 0.42 C ATOM 339 C CYS A 24 6.982 6.180 6.912 1.00 0.46 C ATOM 340 O CYS A 24 6.546 6.260 8.045 1.00 0.99 O ATOM 341 CB CYS A 24 4.792 5.891 5.819 1.00 0.20 C ATOM 342 SG CYS A 24 3.860 5.881 4.253 1.00 0.22 S ATOM 0 H CYS A 24 6.016 3.781 7.240 1.00 0.62 H new ATOM 0 HA CYS A 24 6.677 5.493 4.864 1.00 0.42 H new ATOM 0 HB2 CYS A 24 4.224 5.301 6.538 1.00 0.20 H new ATOM 0 HB3 CYS A 24 4.800 6.918 6.185 1.00 0.20 H new ATOM 347 N TYR A 25 8.078 6.759 6.527 1.00 0.59 N ATOM 348 CA TYR A 25 8.858 7.549 7.508 1.00 0.54 C ATOM 349 C TYR A 25 8.658 9.040 7.354 1.00 0.40 C ATOM 350 O TYR A 25 8.487 9.551 6.258 1.00 0.25 O ATOM 351 CB TYR A 25 10.343 7.235 7.310 1.00 0.61 C ATOM 352 CG TYR A 25 10.903 8.057 6.150 1.00 0.54 C ATOM 353 CD1 TYR A 25 11.309 9.364 6.339 1.00 2.41 C ATOM 354 CD2 TYR A 25 11.033 7.492 4.899 1.00 2.46 C ATOM 355 CE1 TYR A 25 11.835 10.092 5.292 1.00 2.41 C ATOM 356 CE2 TYR A 25 11.561 8.220 3.852 1.00 2.45 C ATOM 357 CZ TYR A 25 11.966 9.526 4.041 1.00 0.52 C ATOM 358 OH TYR A 25 12.500 10.250 2.996 1.00 0.57 O ATOM 0 H TYR A 25 8.465 6.720 5.584 1.00 0.59 H new ATOM 0 HA TYR A 25 8.511 7.273 8.504 1.00 0.54 H new ATOM 0 HB2 TYR A 25 10.895 7.458 8.223 1.00 0.61 H new ATOM 0 HB3 TYR A 25 10.474 6.172 7.109 1.00 0.61 H new ATOM 0 HD1 TYR A 25 11.214 9.819 7.314 1.00 2.41 H new ATOM 0 HD2 TYR A 25 10.719 6.471 4.737 1.00 2.46 H new ATOM 0 HE1 TYR A 25 12.147 11.113 5.453 1.00 2.41 H new ATOM 0 HE2 TYR A 25 11.658 7.764 2.878 1.00 2.45 H new ATOM 0 HH TYR A 25 11.817 10.380 2.305 1.00 0.57 H new ATOM 368 N HIS A 26 8.678 9.700 8.479 1.00 0.48 N ATOM 369 CA HIS A 26 8.501 11.166 8.486 1.00 0.37 C ATOM 370 C HIS A 26 9.619 11.802 9.303 1.00 0.29 C ATOM 371 O HIS A 26 9.595 11.778 10.517 1.00 0.21 O ATOM 372 CB HIS A 26 7.172 11.510 9.161 1.00 0.39 C ATOM 373 CG HIS A 26 7.071 13.032 9.259 1.00 0.32 C ATOM 374 ND1 HIS A 26 6.394 13.681 10.114 1.00 0.32 N ATOM 375 CD2 HIS A 26 7.688 13.992 8.490 1.00 0.29 C ATOM 376 CE1 HIS A 26 6.540 14.943 9.935 1.00 0.28 C ATOM 377 NE2 HIS A 26 7.347 15.213 8.924 1.00 0.27 N ATOM 0 H HIS A 26 8.811 9.277 9.397 1.00 0.48 H new ATOM 0 HA HIS A 26 8.517 11.536 7.461 1.00 0.37 H new ATOM 0 HB2 HIS A 26 6.338 11.109 8.586 1.00 0.39 H new ATOM 0 HB3 HIS A 26 7.121 11.060 10.153 1.00 0.39 H new ATOM 0 HD1 HIS A 26 5.816 13.259 10.841 1.00 0.32 H new ATOM 0 HD2 HIS A 26 8.349 13.791 7.660 1.00 0.29 H new ATOM 0 HE1 HIS A 26 6.059 15.697 10.540 1.00 0.28 H new ATOM 385 N LYS A 27 10.569 12.360 8.623 1.00 0.37 N ATOM 386 CA LYS A 27 11.698 12.999 9.342 1.00 0.30 C ATOM 387 C LYS A 27 11.436 14.489 9.521 1.00 0.21 C ATOM 388 O LYS A 27 11.396 15.219 8.559 1.00 0.09 O ATOM 389 CB LYS A 27 12.938 12.803 8.473 1.00 0.32 C ATOM 390 CG LYS A 27 14.202 12.864 9.327 1.00 0.36 C ATOM 391 CD LYS A 27 15.397 12.481 8.448 1.00 0.32 C ATOM 392 CE LYS A 27 16.699 12.894 9.136 1.00 0.32 C ATOM 393 NZ LYS A 27 17.868 12.610 8.256 1.00 0.35 N ATOM 0 H LYS A 27 10.616 12.403 7.605 1.00 0.37 H new ATOM 0 HA LYS A 27 11.826 12.557 10.330 1.00 0.30 H new ATOM 0 HB2 LYS A 27 12.883 11.842 7.962 1.00 0.32 H new ATOM 0 HB3 LYS A 27 12.975 13.573 7.702 1.00 0.32 H new ATOM 0 HG2 LYS A 27 14.337 13.866 9.735 1.00 0.36 H new ATOM 0 HG3 LYS A 27 14.121 12.183 10.174 1.00 0.36 H new ATOM 0 HD2 LYS A 27 15.396 11.406 8.265 1.00 0.32 H new ATOM 0 HD3 LYS A 27 15.317 12.969 7.477 1.00 0.32 H new ATOM 0 HE2 LYS A 27 16.668 13.956 9.378 1.00 0.32 H new ATOM 0 HE3 LYS A 27 16.806 12.356 10.078 1.00 0.32 H new ATOM 0 HZ1 LYS A 27 18.744 12.896 8.739 1.00 0.35 H new ATOM 0 HZ2 LYS A 27 17.905 11.592 8.046 1.00 0.35 H new ATOM 0 HZ3 LYS A 27 17.772 13.143 7.368 1.00 0.35 H new ATOM 407 N GLN A 28 11.266 14.906 10.752 1.00 0.36 N ATOM 408 CA GLN A 28 11.005 16.352 11.013 1.00 0.33 C ATOM 409 C GLN A 28 12.047 16.939 11.956 1.00 0.33 C ATOM 410 O GLN A 28 12.387 16.344 12.967 1.00 0.37 O ATOM 411 CB GLN A 28 9.627 16.491 11.673 1.00 0.46 C ATOM 412 CG GLN A 28 9.459 17.930 12.170 1.00 0.54 C ATOM 413 CD GLN A 28 7.970 18.231 12.361 1.00 0.79 C ATOM 414 OE1 GLN A 28 7.413 19.159 11.632 1.00 1.71 O flip ATOM 415 NE2 GLN A 28 7.302 17.627 13.177 1.00 0.88 N flip ATOM 0 H GLN A 28 11.297 14.311 11.580 1.00 0.36 H new ATOM 0 HA GLN A 28 11.047 16.887 10.064 1.00 0.33 H new ATOM 0 HB2 GLN A 28 8.841 16.244 10.960 1.00 0.46 H new ATOM 0 HB3 GLN A 28 9.535 15.792 12.504 1.00 0.46 H new ATOM 0 HG2 GLN A 28 9.993 18.066 13.111 1.00 0.54 H new ATOM 0 HG3 GLN A 28 9.893 18.627 11.453 1.00 0.54 H new ATOM 0 HE21 GLN A 28 7.731 16.900 13.750 1.00 0.88 H new ATOM 0 HE22 GLN A 28 6.312 17.847 13.289 1.00 0.88 H new ATOM 424 N TRP A 29 12.533 18.102 11.601 1.00 0.30 N ATOM 425 CA TRP A 29 13.557 18.766 12.448 1.00 0.30 C ATOM 426 C TRP A 29 13.866 20.165 11.920 1.00 0.27 C ATOM 427 O TRP A 29 13.927 20.367 10.735 1.00 0.20 O ATOM 428 CB TRP A 29 14.835 17.916 12.415 1.00 0.28 C ATOM 429 CG TRP A 29 15.695 18.257 11.187 1.00 0.24 C ATOM 430 CD1 TRP A 29 16.633 19.206 11.177 1.00 0.27 C ATOM 431 CD2 TRP A 29 15.704 17.610 10.018 1.00 0.21 C ATOM 432 NE1 TRP A 29 17.200 19.102 9.988 1.00 0.26 N ATOM 433 CE2 TRP A 29 16.692 18.139 9.203 1.00 0.24 C ATOM 434 CE3 TRP A 29 14.921 16.581 9.541 1.00 0.21 C ATOM 435 CZ2 TRP A 29 16.901 17.650 7.940 1.00 0.29 C ATOM 436 CZ3 TRP A 29 15.131 16.090 8.266 1.00 0.28 C ATOM 437 CH2 TRP A 29 16.122 16.627 7.468 1.00 0.32 C ATOM 0 H TRP A 29 12.263 18.615 10.762 1.00 0.30 H new ATOM 0 HA TRP A 29 13.181 18.858 13.467 1.00 0.30 H new ATOM 0 HB2 TRP A 29 15.411 18.085 13.325 1.00 0.28 H new ATOM 0 HB3 TRP A 29 14.572 16.858 12.396 1.00 0.28 H new ATOM 0 HD1 TRP A 29 16.875 19.904 11.965 1.00 0.27 H new ATOM 0 HE1 TRP A 29 17.965 19.707 9.690 1.00 0.26 H new ATOM 0 HE3 TRP A 29 14.145 16.159 10.162 1.00 0.21 H new ATOM 0 HZ2 TRP A 29 17.678 18.070 7.318 1.00 0.29 H new ATOM 0 HZ3 TRP A 29 14.518 15.283 7.892 1.00 0.28 H new ATOM 0 HH2 TRP A 29 16.283 16.241 6.472 1.00 0.32 H new ATOM 448 N SER A 30 14.039 21.109 12.809 1.00 0.37 N ATOM 449 CA SER A 30 14.345 22.497 12.352 1.00 0.33 C ATOM 450 C SER A 30 15.846 22.734 12.362 1.00 0.47 C ATOM 451 O SER A 30 16.564 22.108 13.117 1.00 0.51 O ATOM 452 CB SER A 30 13.683 23.493 13.314 1.00 0.14 C ATOM 453 OG SER A 30 13.361 24.605 12.489 1.00 0.85 O ATOM 0 H SER A 30 13.983 20.982 13.819 1.00 0.37 H new ATOM 0 HA SER A 30 13.966 22.632 11.339 1.00 0.33 H new ATOM 0 HB2 SER A 30 12.792 23.069 13.777 1.00 0.14 H new ATOM 0 HB3 SER A 30 14.358 23.777 14.121 1.00 0.14 H new ATOM 0 HG SER A 30 12.927 25.298 13.029 1.00 0.85 H new ATOM 459 N ASP A 31 16.305 23.631 11.531 1.00 0.60 N ATOM 460 CA ASP A 31 17.775 23.875 11.525 1.00 0.84 C ATOM 461 C ASP A 31 18.210 25.146 10.784 1.00 0.59 C ATOM 462 O ASP A 31 18.947 25.939 11.336 1.00 1.72 O ATOM 463 CB ASP A 31 18.441 22.676 10.846 1.00 1.52 C ATOM 464 CG ASP A 31 19.377 23.172 9.744 1.00 0.43 C ATOM 465 OD1 ASP A 31 20.402 23.724 10.110 1.00 2.33 O ATOM 466 OD2 ASP A 31 19.015 22.970 8.597 1.00 1.88 O ATOM 0 H ASP A 31 15.750 24.186 10.879 1.00 0.60 H new ATOM 0 HA ASP A 31 18.077 24.009 12.564 1.00 0.84 H new ATOM 0 HB2 ASP A 31 19.000 22.094 11.578 1.00 1.52 H new ATOM 0 HB3 ASP A 31 17.683 22.015 10.425 1.00 1.52 H new ATOM 471 N PHE A 32 17.762 25.329 9.561 1.00 0.77 N ATOM 472 CA PHE A 32 18.180 26.559 8.816 1.00 0.84 C ATOM 473 C PHE A 32 17.030 27.247 8.073 1.00 0.87 C ATOM 474 O PHE A 32 16.647 28.345 8.424 1.00 1.39 O ATOM 475 CB PHE A 32 19.252 26.131 7.801 1.00 1.53 C ATOM 476 CG PHE A 32 19.072 26.902 6.496 1.00 1.23 C ATOM 477 CD1 PHE A 32 19.407 28.240 6.420 1.00 0.84 C ATOM 478 CD2 PHE A 32 18.572 26.266 5.375 1.00 1.74 C ATOM 479 CE1 PHE A 32 19.245 28.932 5.239 1.00 1.13 C ATOM 480 CE2 PHE A 32 18.411 26.957 4.194 1.00 1.97 C ATOM 481 CZ PHE A 32 18.748 28.291 4.126 1.00 1.70 C ATOM 0 H PHE A 32 17.140 24.696 9.058 1.00 0.77 H new ATOM 0 HA PHE A 32 18.551 27.285 9.539 1.00 0.84 H new ATOM 0 HB2 PHE A 32 20.246 26.317 8.209 1.00 1.53 H new ATOM 0 HB3 PHE A 32 19.180 25.060 7.613 1.00 1.53 H new ATOM 0 HD1 PHE A 32 19.798 28.746 7.290 1.00 0.84 H new ATOM 0 HD2 PHE A 32 18.306 25.221 5.425 1.00 1.74 H new ATOM 0 HE1 PHE A 32 19.508 29.978 5.186 1.00 1.13 H new ATOM 0 HE2 PHE A 32 18.021 26.453 3.322 1.00 1.97 H new ATOM 0 HZ PHE A 32 18.623 28.834 3.201 1.00 1.70 H new ATOM 491 N ARG A 33 16.501 26.611 7.063 1.00 0.76 N ATOM 492 CA ARG A 33 15.390 27.246 6.319 1.00 0.68 C ATOM 493 C ARG A 33 14.143 27.296 7.200 1.00 0.53 C ATOM 494 O ARG A 33 13.220 28.042 6.943 1.00 0.65 O ATOM 495 CB ARG A 33 15.145 26.397 5.051 1.00 0.90 C ATOM 496 CG ARG A 33 13.648 26.245 4.775 1.00 2.87 C ATOM 497 CD ARG A 33 13.452 25.605 3.397 1.00 2.85 C ATOM 498 NE ARG A 33 13.277 26.679 2.375 1.00 2.01 N ATOM 499 CZ ARG A 33 12.089 27.185 2.167 1.00 3.49 C ATOM 500 NH1 ARG A 33 11.145 26.414 1.698 1.00 3.43 N ATOM 501 NH2 ARG A 33 11.886 28.447 2.427 1.00 5.22 N ATOM 0 H ARG A 33 16.789 25.692 6.728 1.00 0.76 H new ATOM 0 HA ARG A 33 15.633 28.271 6.038 1.00 0.68 H new ATOM 0 HB2 ARG A 33 15.631 26.866 4.195 1.00 0.90 H new ATOM 0 HB3 ARG A 33 15.598 25.413 5.174 1.00 0.90 H new ATOM 0 HG2 ARG A 33 13.185 25.628 5.545 1.00 2.87 H new ATOM 0 HG3 ARG A 33 13.159 27.219 4.810 1.00 2.87 H new ATOM 0 HD2 ARG A 33 14.312 24.985 3.146 1.00 2.85 H new ATOM 0 HD3 ARG A 33 12.580 24.951 3.408 1.00 2.85 H new ATOM 0 HE ARG A 33 14.079 27.016 1.842 1.00 2.01 H new ATOM 0 HH11 ARG A 33 11.340 25.433 1.499 1.00 3.43 H new ATOM 0 HH12 ARG A 33 10.213 26.793 1.530 1.00 3.43 H new ATOM 0 HH21 ARG A 33 12.647 29.023 2.787 1.00 5.22 H new ATOM 0 HH22 ARG A 33 10.966 28.858 2.271 1.00 5.22 H new ATOM 515 N GLY A 34 14.164 26.510 8.241 1.00 0.42 N ATOM 516 CA GLY A 34 13.005 26.473 9.171 1.00 0.50 C ATOM 517 C GLY A 34 12.649 25.019 9.443 1.00 0.60 C ATOM 518 O GLY A 34 13.450 24.135 9.209 1.00 1.73 O ATOM 0 H GLY A 34 14.937 25.891 8.487 1.00 0.42 H new ATOM 0 HA2 GLY A 34 13.251 26.983 10.102 1.00 0.50 H new ATOM 0 HA3 GLY A 34 12.154 26.996 8.736 1.00 0.50 H new ATOM 522 N THR A 35 11.470 24.782 9.926 1.00 1.10 N ATOM 523 CA THR A 35 11.101 23.377 10.196 1.00 1.01 C ATOM 524 C THR A 35 11.294 22.543 8.931 1.00 0.83 C ATOM 525 O THR A 35 10.515 22.626 8.001 1.00 0.92 O ATOM 526 CB THR A 35 9.633 23.325 10.624 1.00 1.30 C ATOM 527 OG1 THR A 35 9.338 24.621 11.119 1.00 0.85 O ATOM 528 CG2 THR A 35 9.460 22.398 11.834 1.00 1.72 C ATOM 0 H THR A 35 10.761 25.483 10.141 1.00 1.10 H new ATOM 0 HA THR A 35 11.733 22.975 10.988 1.00 1.01 H new ATOM 0 HB THR A 35 9.013 22.992 9.792 1.00 1.30 H new ATOM 0 HG1 THR A 35 8.403 24.655 11.411 1.00 0.85 H new ATOM 0 HG21 THR A 35 8.410 22.372 12.126 1.00 1.72 H new ATOM 0 HG22 THR A 35 9.788 21.392 11.572 1.00 1.72 H new ATOM 0 HG23 THR A 35 10.059 22.770 12.666 1.00 1.72 H new ATOM 536 N ILE A 36 12.333 21.754 8.924 1.00 0.60 N ATOM 537 CA ILE A 36 12.608 20.904 7.737 1.00 0.46 C ATOM 538 C ILE A 36 11.882 19.567 7.884 1.00 0.34 C ATOM 539 O ILE A 36 11.895 18.976 8.947 1.00 0.30 O ATOM 540 CB ILE A 36 14.129 20.692 7.662 1.00 0.38 C ATOM 541 CG1 ILE A 36 14.734 21.719 6.712 1.00 0.47 C ATOM 542 CG2 ILE A 36 14.459 19.286 7.130 1.00 0.32 C ATOM 543 CD1 ILE A 36 16.259 21.715 6.858 1.00 0.49 C ATOM 0 H ILE A 36 13.001 21.663 9.689 1.00 0.60 H new ATOM 0 HA ILE A 36 12.253 21.380 6.823 1.00 0.46 H new ATOM 0 HB ILE A 36 14.541 20.803 8.665 1.00 0.38 H new ATOM 0 HG12 ILE A 36 14.456 21.487 5.684 1.00 0.47 H new ATOM 0 HG13 ILE A 36 14.340 22.711 6.933 1.00 0.47 H new ATOM 0 HG21 ILE A 36 15.541 19.158 7.085 1.00 0.32 H new ATOM 0 HG22 ILE A 36 14.032 18.536 7.796 1.00 0.32 H new ATOM 0 HG23 ILE A 36 14.038 19.167 6.132 1.00 0.32 H new ATOM 0 HD11 ILE A 36 16.691 22.449 6.179 1.00 0.49 H new ATOM 0 HD12 ILE A 36 16.527 21.968 7.884 1.00 0.49 H new ATOM 0 HD13 ILE A 36 16.645 20.725 6.616 1.00 0.49 H new ATOM 555 N ILE A 37 11.259 19.118 6.818 1.00 0.34 N ATOM 556 CA ILE A 37 10.533 17.819 6.898 1.00 0.35 C ATOM 557 C ILE A 37 10.783 16.928 5.686 1.00 0.35 C ATOM 558 O ILE A 37 10.404 17.253 4.578 1.00 0.58 O ATOM 559 CB ILE A 37 9.024 18.081 6.974 1.00 0.39 C ATOM 560 CG1 ILE A 37 8.639 18.504 8.391 1.00 0.48 C ATOM 561 CG2 ILE A 37 8.293 16.764 6.652 1.00 0.46 C ATOM 562 CD1 ILE A 37 7.475 19.495 8.320 1.00 0.53 C ATOM 0 H ILE A 37 11.224 19.589 5.914 1.00 0.34 H new ATOM 0 HA ILE A 37 10.904 17.309 7.787 1.00 0.35 H new ATOM 0 HB ILE A 37 8.753 18.869 6.271 1.00 0.39 H new ATOM 0 HG12 ILE A 37 8.355 17.632 8.979 1.00 0.48 H new ATOM 0 HG13 ILE A 37 9.492 18.962 8.892 1.00 0.48 H new ATOM 0 HG21 ILE A 37 7.216 16.925 6.700 1.00 0.46 H new ATOM 0 HG22 ILE A 37 8.566 16.432 5.651 1.00 0.46 H new ATOM 0 HG23 ILE A 37 8.579 16.002 7.378 1.00 0.46 H new ATOM 0 HD11 ILE A 37 7.195 19.801 9.328 1.00 0.53 H new ATOM 0 HD12 ILE A 37 7.777 20.371 7.746 1.00 0.53 H new ATOM 0 HD13 ILE A 37 6.622 19.020 7.835 1.00 0.53 H new ATOM 574 N GLU A 38 11.415 15.816 5.934 1.00 0.15 N ATOM 575 CA GLU A 38 11.709 14.863 4.836 1.00 0.17 C ATOM 576 C GLU A 38 10.723 13.704 4.972 1.00 0.26 C ATOM 577 O GLU A 38 10.319 13.376 6.071 1.00 0.54 O ATOM 578 CB GLU A 38 13.151 14.365 5.010 1.00 0.28 C ATOM 579 CG GLU A 38 14.013 14.870 3.853 1.00 0.49 C ATOM 580 CD GLU A 38 15.387 14.200 3.920 1.00 2.53 C ATOM 581 OE1 GLU A 38 15.418 13.005 3.677 1.00 3.44 O ATOM 582 OE2 GLU A 38 16.326 14.921 4.214 1.00 4.26 O ATOM 0 H GLU A 38 11.741 15.527 6.856 1.00 0.15 H new ATOM 0 HA GLU A 38 11.609 15.323 3.853 1.00 0.17 H new ATOM 0 HB2 GLU A 38 13.556 14.717 5.959 1.00 0.28 H new ATOM 0 HB3 GLU A 38 13.169 13.276 5.041 1.00 0.28 H new ATOM 0 HG2 GLU A 38 13.532 14.646 2.901 1.00 0.49 H new ATOM 0 HG3 GLU A 38 14.120 15.953 3.909 1.00 0.49 H new ATOM 589 N ARG A 39 10.344 13.100 3.881 1.00 0.19 N ATOM 590 CA ARG A 39 9.375 11.971 3.999 1.00 0.22 C ATOM 591 C ARG A 39 9.547 10.932 2.877 1.00 0.28 C ATOM 592 O ARG A 39 10.218 11.180 1.894 1.00 0.36 O ATOM 593 CB ARG A 39 7.980 12.604 3.894 1.00 0.11 C ATOM 594 CG ARG A 39 8.021 13.714 2.831 1.00 0.18 C ATOM 595 CD ARG A 39 6.596 14.138 2.459 1.00 0.32 C ATOM 596 NE ARG A 39 6.018 14.956 3.572 1.00 0.43 N ATOM 597 CZ ARG A 39 5.974 16.263 3.477 1.00 0.39 C ATOM 598 NH1 ARG A 39 5.774 16.813 2.311 1.00 1.58 N ATOM 599 NH2 ARG A 39 6.127 16.980 4.557 1.00 1.77 N ATOM 0 H ARG A 39 10.652 13.329 2.936 1.00 0.19 H new ATOM 0 HA ARG A 39 9.533 11.442 4.939 1.00 0.22 H new ATOM 0 HB2 ARG A 39 7.242 11.849 3.624 1.00 0.11 H new ATOM 0 HB3 ARG A 39 7.678 13.014 4.857 1.00 0.11 H new ATOM 0 HG2 ARG A 39 8.577 14.571 3.210 1.00 0.18 H new ATOM 0 HG3 ARG A 39 8.547 13.360 1.944 1.00 0.18 H new ATOM 0 HD2 ARG A 39 6.605 14.715 1.535 1.00 0.32 H new ATOM 0 HD3 ARG A 39 5.978 13.259 2.279 1.00 0.32 H new ATOM 0 HE ARG A 39 5.657 14.495 4.407 1.00 0.43 H new ATOM 0 HH11 ARG A 39 5.654 16.227 1.485 1.00 1.58 H new ATOM 0 HH12 ARG A 39 5.738 17.829 2.226 1.00 1.58 H new ATOM 0 HH21 ARG A 39 6.278 16.522 5.456 1.00 1.77 H new ATOM 0 HH22 ARG A 39 6.096 17.998 4.502 1.00 1.77 H new ATOM 613 N GLY A 40 8.933 9.781 3.052 1.00 0.32 N ATOM 614 CA GLY A 40 9.049 8.709 2.001 1.00 0.36 C ATOM 615 C GLY A 40 8.836 7.308 2.606 1.00 0.39 C ATOM 616 O GLY A 40 8.659 7.172 3.801 1.00 0.45 O ATOM 0 H GLY A 40 8.365 9.538 3.863 1.00 0.32 H new ATOM 0 HA2 GLY A 40 8.313 8.885 1.216 1.00 0.36 H new ATOM 0 HA3 GLY A 40 10.032 8.760 1.533 1.00 0.36 H new ATOM 620 N CYS A 41 8.857 6.288 1.766 1.00 0.48 N ATOM 621 CA CYS A 41 8.655 4.901 2.296 1.00 0.57 C ATOM 622 C CYS A 41 9.900 4.381 3.024 1.00 0.41 C ATOM 623 O CYS A 41 11.006 4.795 2.737 1.00 0.53 O ATOM 624 CB CYS A 41 8.356 3.922 1.138 1.00 0.69 C ATOM 625 SG CYS A 41 7.757 2.274 1.603 1.00 0.90 S ATOM 0 H CYS A 41 9.002 6.358 0.759 1.00 0.48 H new ATOM 0 HA CYS A 41 7.819 4.953 2.993 1.00 0.57 H new ATOM 0 HB2 CYS A 41 7.614 4.383 0.485 1.00 0.69 H new ATOM 0 HB3 CYS A 41 9.266 3.801 0.551 1.00 0.69 H new ATOM 630 N GLY A 42 9.689 3.477 3.957 1.00 0.77 N ATOM 631 CA GLY A 42 10.844 2.907 4.721 1.00 0.92 C ATOM 632 C GLY A 42 10.931 3.483 6.141 1.00 1.61 C ATOM 633 O GLY A 42 9.962 3.976 6.678 1.00 3.77 O ATOM 0 H GLY A 42 8.773 3.113 4.219 1.00 0.77 H new ATOM 0 HA2 GLY A 42 10.744 1.823 4.774 1.00 0.92 H new ATOM 0 HA3 GLY A 42 11.771 3.116 4.187 1.00 0.92 H new ATOM 637 N CYS A 43 12.101 3.366 6.720 1.00 0.50 N ATOM 638 CA CYS A 43 12.326 3.886 8.105 1.00 0.63 C ATOM 639 C CYS A 43 13.830 3.913 8.438 1.00 0.83 C ATOM 640 O CYS A 43 14.310 3.125 9.228 1.00 1.04 O ATOM 641 CB CYS A 43 11.610 2.952 9.093 1.00 0.88 C ATOM 642 SG CYS A 43 11.193 3.633 10.719 1.00 1.49 S ATOM 0 H CYS A 43 12.916 2.929 6.289 1.00 0.50 H new ATOM 0 HA CYS A 43 11.936 4.901 8.177 1.00 0.63 H new ATOM 0 HB2 CYS A 43 10.688 2.607 8.625 1.00 0.88 H new ATOM 0 HB3 CYS A 43 12.239 2.075 9.245 1.00 0.88 H new ATOM 647 N PRO A 44 14.542 4.839 7.825 1.00 0.91 N ATOM 648 CA PRO A 44 15.998 4.988 8.041 1.00 1.07 C ATOM 649 C PRO A 44 16.336 5.560 9.419 1.00 0.95 C ATOM 650 O PRO A 44 15.464 5.810 10.225 1.00 0.80 O ATOM 651 CB PRO A 44 16.443 5.991 6.963 1.00 1.16 C ATOM 652 CG PRO A 44 15.169 6.543 6.273 1.00 1.12 C ATOM 653 CD PRO A 44 13.963 5.798 6.860 1.00 0.99 C ATOM 0 HA PRO A 44 16.494 4.019 7.985 1.00 1.07 H new ATOM 0 HB2 PRO A 44 17.017 6.803 7.410 1.00 1.16 H new ATOM 0 HB3 PRO A 44 17.092 5.505 6.234 1.00 1.16 H new ATOM 0 HG2 PRO A 44 15.076 7.616 6.443 1.00 1.12 H new ATOM 0 HG3 PRO A 44 15.223 6.394 5.195 1.00 1.12 H new ATOM 0 HD2 PRO A 44 13.274 6.486 7.351 1.00 0.99 H new ATOM 0 HD3 PRO A 44 13.399 5.284 6.082 1.00 0.99 H new ATOM 661 N THR A 45 17.611 5.744 9.660 1.00 1.12 N ATOM 662 CA THR A 45 18.047 6.298 10.968 1.00 1.12 C ATOM 663 C THR A 45 18.225 7.814 10.882 1.00 0.84 C ATOM 664 O THR A 45 18.230 8.378 9.807 1.00 0.81 O ATOM 665 CB THR A 45 19.390 5.663 11.332 1.00 1.51 C ATOM 666 OG1 THR A 45 19.715 4.822 10.242 1.00 1.57 O ATOM 667 CG2 THR A 45 19.241 4.712 12.524 1.00 1.71 C ATOM 0 H THR A 45 18.364 5.533 9.005 1.00 1.12 H new ATOM 0 HA THR A 45 17.291 6.078 11.722 1.00 1.12 H new ATOM 0 HB THR A 45 20.117 6.443 11.557 1.00 1.51 H new ATOM 0 HG1 THR A 45 20.574 4.382 10.413 1.00 1.57 H new ATOM 0 HG21 THR A 45 20.210 4.273 12.763 1.00 1.71 H new ATOM 0 HG22 THR A 45 18.870 5.265 13.387 1.00 1.71 H new ATOM 0 HG23 THR A 45 18.536 3.920 12.271 1.00 1.71 H new ATOM 675 N VAL A 46 18.386 8.442 12.018 1.00 0.69 N ATOM 676 CA VAL A 46 18.566 9.919 12.029 1.00 0.41 C ATOM 677 C VAL A 46 19.510 10.354 13.142 1.00 0.49 C ATOM 678 O VAL A 46 20.241 9.555 13.693 1.00 0.51 O ATOM 679 CB VAL A 46 17.202 10.552 12.288 1.00 0.26 C ATOM 680 CG1 VAL A 46 16.211 10.028 11.254 1.00 0.15 C ATOM 681 CG2 VAL A 46 16.720 10.171 13.689 1.00 0.56 C ATOM 0 H VAL A 46 18.400 7.995 12.935 1.00 0.69 H new ATOM 0 HA VAL A 46 18.988 10.231 11.074 1.00 0.41 H new ATOM 0 HB VAL A 46 17.278 11.637 12.215 1.00 0.26 H new ATOM 0 HG11 VAL A 46 15.232 10.474 11.430 1.00 0.15 H new ATOM 0 HG12 VAL A 46 16.555 10.291 10.254 1.00 0.15 H new ATOM 0 HG13 VAL A 46 16.136 8.944 11.338 1.00 0.15 H new ATOM 0 HG21 VAL A 46 15.746 10.623 13.874 1.00 0.56 H new ATOM 0 HG22 VAL A 46 16.637 9.087 13.763 1.00 0.56 H new ATOM 0 HG23 VAL A 46 17.434 10.531 14.430 1.00 0.56 H new ATOM 691 N LYS A 47 19.463 11.622 13.442 1.00 0.60 N ATOM 692 CA LYS A 47 20.333 12.174 14.512 1.00 0.74 C ATOM 693 C LYS A 47 19.472 12.585 15.713 1.00 0.80 C ATOM 694 O LYS A 47 18.282 12.781 15.573 1.00 0.81 O ATOM 695 CB LYS A 47 21.013 13.424 13.942 1.00 0.86 C ATOM 696 CG LYS A 47 22.406 13.059 13.423 1.00 1.03 C ATOM 697 CD LYS A 47 22.892 14.155 12.470 1.00 0.86 C ATOM 698 CE LYS A 47 22.353 13.885 11.062 1.00 2.70 C ATOM 699 NZ LYS A 47 23.331 13.087 10.272 1.00 1.44 N ATOM 0 H LYS A 47 18.854 12.302 12.987 1.00 0.60 H new ATOM 0 HA LYS A 47 21.065 11.433 14.834 1.00 0.74 H new ATOM 0 HB2 LYS A 47 20.411 13.842 13.135 1.00 0.86 H new ATOM 0 HB3 LYS A 47 21.090 14.191 14.712 1.00 0.86 H new ATOM 0 HG2 LYS A 47 23.101 12.951 14.256 1.00 1.03 H new ATOM 0 HG3 LYS A 47 22.375 12.099 12.907 1.00 1.03 H new ATOM 0 HD2 LYS A 47 22.554 15.131 12.819 1.00 0.86 H new ATOM 0 HD3 LYS A 47 23.982 14.181 12.455 1.00 0.86 H new ATOM 0 HE2 LYS A 47 21.406 13.350 11.126 1.00 2.70 H new ATOM 0 HE3 LYS A 47 22.152 14.829 10.556 1.00 2.70 H new ATOM 0 HZ1 LYS A 47 22.949 12.913 9.320 1.00 1.44 H new ATOM 0 HZ2 LYS A 47 24.226 13.611 10.196 1.00 1.44 H new ATOM 0 HZ3 LYS A 47 23.502 12.178 10.748 1.00 1.44 H new ATOM 713 N PRO A 48 20.074 12.704 16.876 1.00 0.94 N ATOM 714 CA PRO A 48 19.325 13.095 18.078 1.00 1.00 C ATOM 715 C PRO A 48 18.546 14.392 17.858 1.00 1.16 C ATOM 716 O PRO A 48 17.360 14.452 18.113 1.00 3.14 O ATOM 717 CB PRO A 48 20.399 13.301 19.159 1.00 1.22 C ATOM 718 CG PRO A 48 21.764 12.899 18.548 1.00 1.31 C ATOM 719 CD PRO A 48 21.516 12.465 17.096 1.00 1.11 C ATOM 0 HA PRO A 48 18.588 12.340 18.351 1.00 1.00 H new ATOM 0 HB2 PRO A 48 20.418 14.340 19.487 1.00 1.22 H new ATOM 0 HB3 PRO A 48 20.179 12.694 20.037 1.00 1.22 H new ATOM 0 HG2 PRO A 48 22.460 13.737 18.583 1.00 1.31 H new ATOM 0 HG3 PRO A 48 22.214 12.086 19.118 1.00 1.31 H new ATOM 0 HD2 PRO A 48 22.124 13.043 16.400 1.00 1.11 H new ATOM 0 HD3 PRO A 48 21.771 11.416 16.947 1.00 1.11 H new ATOM 727 N GLY A 49 19.224 15.405 17.387 1.00 1.59 N ATOM 728 CA GLY A 49 18.525 16.701 17.150 1.00 1.57 C ATOM 729 C GLY A 49 17.380 16.518 16.149 1.00 1.39 C ATOM 730 O GLY A 49 16.649 17.448 15.868 1.00 1.98 O ATOM 0 H GLY A 49 20.218 15.392 17.159 1.00 1.59 H new ATOM 0 HA2 GLY A 49 18.135 17.088 18.091 1.00 1.57 H new ATOM 0 HA3 GLY A 49 19.233 17.439 16.771 1.00 1.57 H new ATOM 734 N ILE A 50 17.252 15.320 15.639 1.00 0.62 N ATOM 735 CA ILE A 50 16.167 15.038 14.655 1.00 0.42 C ATOM 736 C ILE A 50 15.224 13.953 15.179 1.00 0.56 C ATOM 737 O ILE A 50 15.662 13.015 15.817 1.00 0.75 O ATOM 738 CB ILE A 50 16.823 14.543 13.364 1.00 0.36 C ATOM 739 CG1 ILE A 50 17.937 15.509 12.949 1.00 0.37 C ATOM 740 CG2 ILE A 50 15.761 14.511 12.259 1.00 0.26 C ATOM 741 CD1 ILE A 50 18.553 15.053 11.619 1.00 0.30 C ATOM 0 H ILE A 50 17.852 14.526 15.862 1.00 0.62 H new ATOM 0 HA ILE A 50 15.587 15.945 14.485 1.00 0.42 H new ATOM 0 HB ILE A 50 17.243 13.549 13.522 1.00 0.36 H new ATOM 0 HG12 ILE A 50 17.537 16.518 12.848 1.00 0.37 H new ATOM 0 HG13 ILE A 50 18.705 15.547 13.722 1.00 0.37 H new ATOM 0 HG21 ILE A 50 16.212 14.160 11.331 1.00 0.26 H new ATOM 0 HG22 ILE A 50 14.955 13.837 12.548 1.00 0.26 H new ATOM 0 HG23 ILE A 50 15.360 15.514 12.111 1.00 0.26 H new ATOM 0 HD11 ILE A 50 19.345 15.744 11.329 1.00 0.30 H new ATOM 0 HD12 ILE A 50 18.969 14.052 11.735 1.00 0.30 H new ATOM 0 HD13 ILE A 50 17.783 15.039 10.847 1.00 0.30 H new ATOM 753 N LYS A 51 13.949 14.101 14.896 1.00 0.53 N ATOM 754 CA LYS A 51 12.960 13.086 15.371 1.00 0.74 C ATOM 755 C LYS A 51 12.325 12.355 14.188 1.00 0.54 C ATOM 756 O LYS A 51 11.758 12.976 13.311 1.00 0.70 O ATOM 757 CB LYS A 51 11.854 13.815 16.147 1.00 1.11 C ATOM 758 CG LYS A 51 12.370 14.173 17.543 1.00 1.39 C ATOM 759 CD LYS A 51 11.879 15.573 17.916 1.00 1.88 C ATOM 760 CE LYS A 51 12.353 15.910 19.330 1.00 2.40 C ATOM 761 NZ LYS A 51 13.841 15.870 19.402 1.00 2.53 N ATOM 0 H LYS A 51 13.556 14.875 14.361 1.00 0.53 H new ATOM 0 HA LYS A 51 13.470 12.358 16.002 1.00 0.74 H new ATOM 0 HB2 LYS A 51 11.554 14.718 15.615 1.00 1.11 H new ATOM 0 HB3 LYS A 51 10.970 13.182 16.224 1.00 1.11 H new ATOM 0 HG2 LYS A 51 12.017 13.444 18.272 1.00 1.39 H new ATOM 0 HG3 LYS A 51 13.459 14.140 17.561 1.00 1.39 H new ATOM 0 HD2 LYS A 51 12.261 16.307 17.207 1.00 1.88 H new ATOM 0 HD3 LYS A 51 10.791 15.616 17.864 1.00 1.88 H new ATOM 0 HE2 LYS A 51 11.995 16.900 19.614 1.00 2.40 H new ATOM 0 HE3 LYS A 51 11.929 15.201 20.041 1.00 2.40 H new ATOM 0 HZ1 LYS A 51 14.162 16.397 20.239 1.00 2.53 H new ATOM 0 HZ2 LYS A 51 14.159 14.882 19.472 1.00 2.53 H new ATOM 0 HZ3 LYS A 51 14.242 16.303 18.545 1.00 2.53 H new ATOM 775 N LEU A 52 12.429 11.046 14.186 1.00 0.78 N ATOM 776 CA LEU A 52 11.834 10.265 13.061 1.00 0.57 C ATOM 777 C LEU A 52 10.505 9.632 13.456 1.00 0.52 C ATOM 778 O LEU A 52 10.462 8.715 14.252 1.00 0.41 O ATOM 779 CB LEU A 52 12.804 9.135 12.674 1.00 0.38 C ATOM 780 CG LEU A 52 12.265 8.374 11.447 1.00 0.24 C ATOM 781 CD1 LEU A 52 12.157 9.319 10.246 1.00 0.44 C ATOM 782 CD2 LEU A 52 13.233 7.248 11.088 1.00 0.21 C ATOM 0 H LEU A 52 12.894 10.493 14.906 1.00 0.78 H new ATOM 0 HA LEU A 52 11.663 10.949 12.230 1.00 0.57 H new ATOM 0 HB2 LEU A 52 13.788 9.549 12.452 1.00 0.38 H new ATOM 0 HB3 LEU A 52 12.929 8.449 13.512 1.00 0.38 H new ATOM 0 HG LEU A 52 11.281 7.971 11.687 1.00 0.24 H new ATOM 0 HD11 LEU A 52 11.775 8.771 9.385 1.00 0.44 H new ATOM 0 HD12 LEU A 52 11.477 10.136 10.486 1.00 0.44 H new ATOM 0 HD13 LEU A 52 13.142 9.723 10.011 1.00 0.44 H new ATOM 0 HD21 LEU A 52 12.856 6.707 10.220 1.00 0.21 H new ATOM 0 HD22 LEU A 52 14.211 7.669 10.856 1.00 0.21 H new ATOM 0 HD23 LEU A 52 13.324 6.563 11.931 1.00 0.21 H new ATOM 794 N SER A 53 9.448 10.136 12.887 1.00 0.66 N ATOM 795 CA SER A 53 8.111 9.579 13.207 1.00 0.72 C ATOM 796 C SER A 53 7.736 8.542 12.151 1.00 0.70 C ATOM 797 O SER A 53 7.285 8.889 11.077 1.00 0.67 O ATOM 798 CB SER A 53 7.087 10.722 13.171 1.00 0.93 C ATOM 799 OG SER A 53 7.705 11.714 12.365 1.00 1.98 O ATOM 0 H SER A 53 9.453 10.906 12.218 1.00 0.66 H new ATOM 0 HA SER A 53 8.123 9.112 14.192 1.00 0.72 H new ATOM 0 HB2 SER A 53 6.139 10.395 12.744 1.00 0.93 H new ATOM 0 HB3 SER A 53 6.873 11.098 14.172 1.00 0.93 H new ATOM 0 HG SER A 53 7.059 12.424 12.168 1.00 1.98 H new ATOM 805 N CYS A 54 7.944 7.289 12.469 1.00 0.72 N ATOM 806 CA CYS A 54 7.605 6.219 11.489 1.00 0.71 C ATOM 807 C CYS A 54 6.263 5.568 11.798 1.00 0.70 C ATOM 808 O CYS A 54 5.834 5.507 12.933 1.00 0.82 O ATOM 809 CB CYS A 54 8.697 5.141 11.544 1.00 0.74 C ATOM 810 SG CYS A 54 10.016 5.226 10.307 1.00 0.72 S ATOM 0 H CYS A 54 8.330 6.965 13.356 1.00 0.72 H new ATOM 0 HA CYS A 54 7.541 6.673 10.500 1.00 0.71 H new ATOM 0 HB2 CYS A 54 9.158 5.179 12.531 1.00 0.74 H new ATOM 0 HB3 CYS A 54 8.214 4.168 11.455 1.00 0.74 H new ATOM 815 N CYS A 55 5.629 5.092 10.763 1.00 0.67 N ATOM 816 CA CYS A 55 4.311 4.432 10.935 1.00 0.68 C ATOM 817 C CYS A 55 4.044 3.485 9.771 1.00 0.75 C ATOM 818 O CYS A 55 4.226 3.840 8.622 1.00 0.79 O ATOM 819 CB CYS A 55 3.215 5.508 10.963 1.00 0.63 C ATOM 820 SG CYS A 55 3.653 7.169 10.390 1.00 0.52 S ATOM 0 H CYS A 55 5.971 5.133 9.803 1.00 0.67 H new ATOM 0 HA CYS A 55 4.312 3.866 11.866 1.00 0.68 H new ATOM 0 HB2 CYS A 55 2.381 5.153 10.358 1.00 0.63 H new ATOM 0 HB3 CYS A 55 2.852 5.591 11.988 1.00 0.63 H new ATOM 825 N GLU A 56 3.629 2.293 10.087 1.00 0.78 N ATOM 826 CA GLU A 56 3.348 1.316 9.007 1.00 0.86 C ATOM 827 C GLU A 56 1.902 1.411 8.559 1.00 0.69 C ATOM 828 O GLU A 56 1.100 0.541 8.830 1.00 0.80 O ATOM 829 CB GLU A 56 3.613 -0.085 9.551 1.00 1.17 C ATOM 830 CG GLU A 56 5.124 -0.306 9.563 1.00 1.82 C ATOM 831 CD GLU A 56 5.477 -1.493 10.466 1.00 1.80 C ATOM 832 OE1 GLU A 56 4.676 -1.773 11.341 1.00 0.67 O ATOM 833 OE2 GLU A 56 6.534 -2.054 10.227 1.00 3.89 O ATOM 0 H GLU A 56 3.474 1.956 11.037 1.00 0.78 H new ATOM 0 HA GLU A 56 3.988 1.529 8.151 1.00 0.86 H new ATOM 0 HB2 GLU A 56 3.204 -0.187 10.556 1.00 1.17 H new ATOM 0 HB3 GLU A 56 3.123 -0.835 8.930 1.00 1.17 H new ATOM 0 HG2 GLU A 56 5.480 -0.492 8.550 1.00 1.82 H new ATOM 0 HG3 GLU A 56 5.628 0.593 9.918 1.00 1.82 H new ATOM 840 N SER A 57 1.601 2.474 7.880 1.00 0.89 N ATOM 841 CA SER A 57 0.211 2.659 7.398 1.00 0.80 C ATOM 842 C SER A 57 0.184 3.515 6.138 1.00 0.65 C ATOM 843 O SER A 57 1.199 4.020 5.702 1.00 1.29 O ATOM 844 CB SER A 57 -0.590 3.368 8.495 1.00 0.80 C ATOM 845 OG SER A 57 0.321 3.474 9.581 1.00 2.97 O ATOM 0 H SER A 57 2.253 3.220 7.638 1.00 0.89 H new ATOM 0 HA SER A 57 -0.219 1.685 7.166 1.00 0.80 H new ATOM 0 HB2 SER A 57 -0.933 4.349 8.166 1.00 0.80 H new ATOM 0 HB3 SER A 57 -1.476 2.797 8.773 1.00 0.80 H new ATOM 0 HG SER A 57 -0.118 3.923 10.333 1.00 2.97 H new ATOM 851 N GLU A 58 -0.983 3.668 5.581 1.00 0.22 N ATOM 852 CA GLU A 58 -1.101 4.486 4.349 1.00 0.49 C ATOM 853 C GLU A 58 -0.953 5.974 4.668 1.00 0.33 C ATOM 854 O GLU A 58 -1.385 6.432 5.706 1.00 0.30 O ATOM 855 CB GLU A 58 -2.485 4.222 3.740 1.00 0.83 C ATOM 856 CG GLU A 58 -3.546 4.313 4.839 1.00 0.89 C ATOM 857 CD GLU A 58 -4.854 4.830 4.237 1.00 1.40 C ATOM 858 OE1 GLU A 58 -5.344 4.153 3.348 1.00 0.76 O ATOM 859 OE2 GLU A 58 -5.286 5.871 4.700 1.00 3.62 O ATOM 0 H GLU A 58 -1.854 3.264 5.924 1.00 0.22 H new ATOM 0 HA GLU A 58 -0.311 4.214 3.649 1.00 0.49 H new ATOM 0 HB2 GLU A 58 -2.694 4.949 2.955 1.00 0.83 H new ATOM 0 HB3 GLU A 58 -2.509 3.236 3.276 1.00 0.83 H new ATOM 0 HG2 GLU A 58 -3.702 3.334 5.291 1.00 0.89 H new ATOM 0 HG3 GLU A 58 -3.208 4.980 5.632 1.00 0.89 H new ATOM 866 N VAL A 59 -0.321 6.686 3.764 1.00 0.24 N ATOM 867 CA VAL A 59 -0.106 8.156 3.950 1.00 0.13 C ATOM 868 C VAL A 59 0.013 8.549 5.425 1.00 0.15 C ATOM 869 O VAL A 59 -0.975 8.801 6.087 1.00 0.25 O ATOM 870 CB VAL A 59 -1.284 8.923 3.318 1.00 0.29 C ATOM 871 CG1 VAL A 59 -1.065 9.048 1.802 1.00 0.31 C ATOM 872 CG2 VAL A 59 -2.595 8.176 3.568 1.00 0.41 C ATOM 0 H VAL A 59 0.059 6.306 2.897 1.00 0.24 H new ATOM 0 HA VAL A 59 0.835 8.414 3.464 1.00 0.13 H new ATOM 0 HB VAL A 59 -1.338 9.913 3.770 1.00 0.29 H new ATOM 0 HG11 VAL A 59 -1.899 9.591 1.357 1.00 0.31 H new ATOM 0 HG12 VAL A 59 -0.138 9.589 1.612 1.00 0.31 H new ATOM 0 HG13 VAL A 59 -1.002 8.054 1.360 1.00 0.31 H new ATOM 0 HG21 VAL A 59 -3.420 8.728 3.117 1.00 0.41 H new ATOM 0 HG22 VAL A 59 -2.538 7.182 3.125 1.00 0.41 H new ATOM 0 HG23 VAL A 59 -2.763 8.085 4.641 1.00 0.41 H new ATOM 882 N CYS A 60 1.230 8.594 5.909 1.00 0.14 N ATOM 883 CA CYS A 60 1.448 8.970 7.336 1.00 0.26 C ATOM 884 C CYS A 60 2.689 9.853 7.485 1.00 0.32 C ATOM 885 O CYS A 60 3.368 9.802 8.491 1.00 0.61 O ATOM 886 CB CYS A 60 1.657 7.684 8.158 1.00 0.27 C ATOM 887 SG CYS A 60 3.358 7.105 8.391 1.00 0.31 S ATOM 0 H CYS A 60 2.077 8.387 5.379 1.00 0.14 H new ATOM 0 HA CYS A 60 0.578 9.524 7.690 1.00 0.26 H new ATOM 0 HB2 CYS A 60 1.217 7.840 9.143 1.00 0.27 H new ATOM 0 HB3 CYS A 60 1.092 6.884 7.680 1.00 0.27 H new ATOM 892 N ASN A 61 2.965 10.650 6.483 1.00 0.23 N ATOM 893 CA ASN A 61 4.162 11.538 6.564 1.00 0.23 C ATOM 894 C ASN A 61 3.936 12.879 5.886 1.00 0.33 C ATOM 895 O ASN A 61 4.838 13.682 5.768 1.00 1.69 O ATOM 896 CB ASN A 61 5.318 10.847 5.855 1.00 0.43 C ATOM 897 CG ASN A 61 4.831 10.206 4.549 1.00 0.66 C ATOM 898 OD1 ASN A 61 3.654 10.188 4.247 1.00 1.41 O ATOM 899 ND2 ASN A 61 5.711 9.674 3.742 1.00 0.27 N ATOM 0 H ASN A 61 2.421 10.723 5.624 1.00 0.23 H new ATOM 0 HA ASN A 61 4.371 11.720 7.618 1.00 0.23 H new ATOM 0 HB2 ASN A 61 6.107 11.568 5.643 1.00 0.43 H new ATOM 0 HB3 ASN A 61 5.749 10.085 6.504 1.00 0.43 H new ATOM 0 HD21 ASN A 61 5.408 9.248 2.866 1.00 0.27 H new ATOM 0 HD22 ASN A 61 6.701 9.685 3.988 1.00 0.27 H new ATOM 906 N ASN A 62 2.741 13.075 5.459 1.00 1.20 N ATOM 907 CA ASN A 62 2.388 14.354 4.774 1.00 1.21 C ATOM 908 C ASN A 62 3.073 15.547 5.439 1.00 1.32 C ATOM 909 O ASN A 62 3.381 16.471 4.705 1.00 2.70 O ATOM 910 CB ASN A 62 0.870 14.554 4.872 1.00 1.83 C ATOM 911 CG ASN A 62 0.301 13.583 5.906 1.00 1.11 C ATOM 912 OD1 ASN A 62 0.829 13.432 6.991 1.00 2.71 O ATOM 913 ND2 ASN A 62 -0.775 12.906 5.612 1.00 1.72 N ATOM 914 OXT ASN A 62 3.245 15.469 6.644 1.00 2.04 O ATOM 0 H ASN A 62 1.976 12.407 5.549 1.00 1.20 H new ATOM 0 HA ASN A 62 2.718 14.295 3.737 1.00 1.21 H new ATOM 0 HB2 ASN A 62 0.644 15.581 5.157 1.00 1.83 H new ATOM 0 HB3 ASN A 62 0.405 14.383 3.901 1.00 1.83 H new ATOM 0 HD21 ASN A 62 -1.169 12.254 6.291 1.00 1.72 H new ATOM 0 HD22 ASN A 62 -1.222 13.028 4.704 1.00 1.72 H new