USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 416 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 52 GLN : amide:sc= -4.33! C(o=-4.3!,f=-6.4!) USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 34 CYS SG : rot 171:sc= 1.78 USER MOD Set 2.2: A 37 CYS SG : rot -26:sc= -0.481 USER MOD Set 2.3: A 55 CYS SG : rot -139:sc= -1 USER MOD Set 2.4: A 58 CYS SG : rot 83:sc= -0.753 USER MOD Set 3.1: A 8 CYS SG : rot -157:sc= 1.16 USER MOD Set 3.2: A 11 CYS SG : rot -10:sc= -0.271 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -7.51! C(o=-9!,f=-9.5!) USER MOD Set 3.4: A 31 CYS SG : rot -60:sc= -2.39 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.475 X(o=-0.48,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc=0.000583 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 25 GLN : amide:sc= 0.837 K(o=0.84,f=-0.15) USER MOD Single : A 36 THR OG1 : rot 129:sc= 0.0877 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 165:sc= -0.0369 (180deg=-0.263) USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= -0.0119 (180deg=-0.137) USER MOD Single : A 44 GLN : amide:sc= -0.0028 X(o=-0.0028,f=-0.21) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0593) USER MOD Single : A 61 ASN : amide:sc= -0.128 K(o=-0.13,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 9.193 -14.133 -0.355 1.00 0.00 N ATOM 60 CA GLY A 7 8.878 -12.725 -0.205 1.00 0.00 C ATOM 61 C GLY A 7 8.106 -12.174 -1.387 1.00 0.00 C ATOM 62 O GLY A 7 7.998 -12.826 -2.426 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.295 -12.581 0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.802 -12.160 -0.084 1.00 0.00 H new ATOM 66 N CYS A 8 7.565 -10.970 -1.230 1.00 0.00 N ATOM 67 CA CYS A 8 6.796 -10.332 -2.291 1.00 0.00 C ATOM 68 C CYS A 8 7.605 -10.266 -3.584 1.00 0.00 C ATOM 69 O CYS A 8 8.736 -10.747 -3.647 1.00 0.00 O ATOM 70 CB CYS A 8 6.375 -8.923 -1.868 1.00 0.00 C ATOM 71 SG CYS A 8 7.723 -7.699 -1.912 1.00 0.00 S ATOM 0 H CYS A 8 7.645 -10.417 -0.377 1.00 0.00 H new ATOM 0 HA CYS A 8 5.904 -10.932 -2.471 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.570 -8.585 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.970 -8.965 -0.857 1.00 0.00 H new ATOM 0 HG CYS A 8 7.439 -6.712 -1.115 1.00 0.00 H new ATOM 76 N VAL A 9 7.015 -9.668 -4.614 1.00 0.00 N ATOM 77 CA VAL A 9 7.680 -9.537 -5.905 1.00 0.00 C ATOM 78 C VAL A 9 8.190 -8.117 -6.120 1.00 0.00 C ATOM 79 O VAL A 9 9.009 -7.866 -7.004 1.00 0.00 O ATOM 80 CB VAL A 9 6.736 -9.912 -7.063 1.00 0.00 C ATOM 81 CG1 VAL A 9 6.314 -11.370 -6.958 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.521 -8.997 -7.078 1.00 0.00 C ATOM 0 H VAL A 9 6.078 -9.267 -4.580 1.00 0.00 H new ATOM 0 HA VAL A 9 8.525 -10.226 -5.896 1.00 0.00 H new ATOM 0 HB VAL A 9 7.273 -9.781 -8.003 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.647 -11.616 -7.785 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.197 -12.008 -7.001 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.795 -11.531 -6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.865 -9.276 -7.903 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.981 -9.094 -6.136 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.845 -7.964 -7.206 1.00 0.00 H new ATOM 92 N LYS A 10 7.701 -7.189 -5.304 1.00 0.00 N ATOM 93 CA LYS A 10 8.108 -5.792 -5.402 1.00 0.00 C ATOM 94 C LYS A 10 9.478 -5.579 -4.767 1.00 0.00 C ATOM 95 O LYS A 10 10.482 -5.437 -5.466 1.00 0.00 O ATOM 96 CB LYS A 10 7.074 -4.890 -4.724 1.00 0.00 C ATOM 97 CG LYS A 10 7.441 -3.416 -4.752 1.00 0.00 C ATOM 98 CD LYS A 10 7.270 -2.826 -6.142 1.00 0.00 C ATOM 99 CE LYS A 10 7.354 -1.308 -6.117 1.00 0.00 C ATOM 100 NZ LYS A 10 7.680 -0.747 -7.457 1.00 0.00 N ATOM 0 H LYS A 10 7.022 -7.379 -4.567 1.00 0.00 H new ATOM 0 HA LYS A 10 8.172 -5.531 -6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.110 -5.025 -5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.952 -5.206 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.816 -2.871 -4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.474 -3.291 -4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.039 -3.223 -6.804 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.307 -3.132 -6.552 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.405 -0.898 -5.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.114 -0.998 -5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.728 0.290 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.598 -1.118 -7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.942 -1.021 -8.137 1.00 0.00 H new ATOM 114 N CYS A 11 9.514 -5.559 -3.439 1.00 0.00 N ATOM 115 CA CYS A 11 10.761 -5.365 -2.710 1.00 0.00 C ATOM 116 C CYS A 11 11.459 -6.698 -2.459 1.00 0.00 C ATOM 117 O CYS A 11 12.588 -6.738 -1.973 1.00 0.00 O ATOM 118 CB CYS A 11 10.493 -4.659 -1.379 1.00 0.00 C ATOM 119 SG CYS A 11 9.580 -5.671 -0.171 1.00 0.00 S ATOM 0 H CYS A 11 8.693 -5.675 -2.845 1.00 0.00 H new ATOM 0 HA CYS A 11 11.415 -4.742 -3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.445 -4.360 -0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.930 -3.746 -1.571 1.00 0.00 H new ATOM 0 HG CYS A 11 9.136 -6.746 -0.752 1.00 0.00 H new ATOM 124 N ASN A 12 10.777 -7.789 -2.795 1.00 0.00 N ATOM 125 CA ASN A 12 11.330 -9.125 -2.607 1.00 0.00 C ATOM 126 C ASN A 12 11.721 -9.351 -1.149 1.00 0.00 C ATOM 127 O ASN A 12 12.860 -9.710 -0.849 1.00 0.00 O ATOM 128 CB ASN A 12 12.548 -9.327 -3.511 1.00 0.00 C ATOM 129 CG ASN A 12 12.160 -9.567 -4.957 1.00 0.00 C ATOM 130 OD1 ASN A 12 12.433 -10.629 -5.517 1.00 0.00 O ATOM 131 ND2 ASN A 12 11.521 -8.577 -5.570 1.00 0.00 N ATOM 0 H ASN A 12 9.840 -7.773 -3.199 1.00 0.00 H new ATOM 0 HA ASN A 12 10.562 -9.851 -2.876 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.191 -8.449 -3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 12 13.130 -10.174 -3.148 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.236 -8.680 -6.544 1.00 0.00 H new ATOM 0 HD22 ASN A 12 11.315 -7.714 -5.067 1.00 0.00 H new ATOM 138 N LYS A 13 10.770 -9.138 -0.247 1.00 0.00 N ATOM 139 CA LYS A 13 11.012 -9.320 1.179 1.00 0.00 C ATOM 140 C LYS A 13 9.945 -10.213 1.803 1.00 0.00 C ATOM 141 O LYS A 13 8.814 -10.273 1.322 1.00 0.00 O ATOM 142 CB LYS A 13 11.037 -7.965 1.890 1.00 0.00 C ATOM 143 CG LYS A 13 12.237 -7.108 1.525 1.00 0.00 C ATOM 144 CD LYS A 13 12.332 -5.876 2.409 1.00 0.00 C ATOM 145 CE LYS A 13 13.729 -5.275 2.380 1.00 0.00 C ATOM 146 NZ LYS A 13 14.055 -4.693 1.048 1.00 0.00 N ATOM 0 H LYS A 13 9.823 -8.839 -0.478 1.00 0.00 H new ATOM 0 HA LYS A 13 11.981 -9.804 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.125 -7.420 1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.033 -8.129 2.968 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.149 -7.697 1.621 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.163 -6.803 0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.608 -5.132 2.077 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.070 -6.141 3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 13 13.807 -4.501 3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.460 -6.044 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 15.015 -4.294 1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 14.005 -5.437 0.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.373 -3.942 0.821 1.00 0.00 H new ATOM 160 N ALA A 14 10.313 -10.905 2.877 1.00 0.00 N ATOM 161 CA ALA A 14 9.386 -11.793 3.568 1.00 0.00 C ATOM 162 C ALA A 14 8.111 -11.055 3.963 1.00 0.00 C ATOM 163 O ALA A 14 8.155 -9.892 4.364 1.00 0.00 O ATOM 164 CB ALA A 14 10.050 -12.397 4.796 1.00 0.00 C ATOM 0 H ALA A 14 11.246 -10.868 3.287 1.00 0.00 H new ATOM 0 HA ALA A 14 9.113 -12.597 2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.346 -13.058 5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.928 -12.967 4.492 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.352 -11.600 5.475 1.00 0.00 H new ATOM 170 N ILE A 15 6.977 -11.738 3.845 1.00 0.00 N ATOM 171 CA ILE A 15 5.690 -11.147 4.191 1.00 0.00 C ATOM 172 C ILE A 15 5.291 -11.496 5.621 1.00 0.00 C ATOM 173 O ILE A 15 5.354 -12.656 6.030 1.00 0.00 O ATOM 174 CB ILE A 15 4.580 -11.614 3.231 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.811 -11.040 1.832 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.215 -11.202 3.760 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.916 -11.647 0.774 1.00 0.00 C ATOM 0 H ILE A 15 6.923 -12.701 3.513 1.00 0.00 H new ATOM 0 HA ILE A 15 5.805 -10.067 4.102 1.00 0.00 H new ATOM 0 HB ILE A 15 4.610 -12.702 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.649 -9.962 1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.852 -11.199 1.550 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.441 -11.539 3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.052 -11.655 4.738 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.172 -10.117 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.135 -11.193 -0.192 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.094 -12.721 0.719 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.873 -11.465 1.032 1.00 0.00 H new ATOM 189 N THR A 16 4.877 -10.484 6.378 1.00 0.00 N ATOM 190 CA THR A 16 4.467 -10.683 7.762 1.00 0.00 C ATOM 191 C THR A 16 3.333 -11.697 7.858 1.00 0.00 C ATOM 192 O THR A 16 2.845 -12.196 6.844 1.00 0.00 O ATOM 193 CB THR A 16 4.014 -9.361 8.409 1.00 0.00 C ATOM 194 OG1 THR A 16 2.890 -8.828 7.701 1.00 0.00 O ATOM 195 CG2 THR A 16 5.146 -8.345 8.412 1.00 0.00 C ATOM 0 H THR A 16 4.817 -9.518 6.055 1.00 0.00 H new ATOM 0 HA THR A 16 5.337 -11.062 8.298 1.00 0.00 H new ATOM 0 HB THR A 16 3.728 -9.567 9.441 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.608 -7.988 8.120 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.803 -7.419 8.874 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.989 -8.742 8.977 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.458 -8.145 7.387 1.00 0.00 H new ATOM 203 N SER A 17 2.917 -11.999 9.084 1.00 0.00 N ATOM 204 CA SER A 17 1.842 -12.957 9.313 1.00 0.00 C ATOM 205 C SER A 17 0.478 -12.294 9.141 1.00 0.00 C ATOM 206 O SER A 17 -0.458 -12.570 9.890 1.00 0.00 O ATOM 207 CB SER A 17 1.956 -13.558 10.715 1.00 0.00 C ATOM 208 OG SER A 17 2.007 -12.544 11.703 1.00 0.00 O ATOM 0 H SER A 17 3.308 -11.594 9.934 1.00 0.00 H new ATOM 0 HA SER A 17 1.935 -13.754 8.575 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.104 -14.211 10.904 1.00 0.00 H new ATOM 0 HB3 SER A 17 2.852 -14.176 10.777 1.00 0.00 H new ATOM 0 HG SER A 17 2.078 -12.955 12.590 1.00 0.00 H new ATOM 214 N GLY A 18 0.375 -11.416 8.148 1.00 0.00 N ATOM 215 CA GLY A 18 -0.877 -10.726 7.895 1.00 0.00 C ATOM 216 C GLY A 18 -0.779 -9.753 6.737 1.00 0.00 C ATOM 217 O GLY A 18 -1.337 -8.657 6.789 1.00 0.00 O ATOM 0 H GLY A 18 1.136 -11.170 7.514 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.656 -11.459 7.685 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.180 -10.188 8.793 1.00 0.00 H new ATOM 221 N GLY A 19 -0.065 -10.152 5.689 1.00 0.00 N ATOM 222 CA GLY A 19 0.093 -9.294 4.529 1.00 0.00 C ATOM 223 C GLY A 19 -1.069 -9.407 3.562 1.00 0.00 C ATOM 224 O GLY A 19 -2.168 -9.808 3.946 1.00 0.00 O ATOM 0 H GLY A 19 0.407 -11.054 5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.190 -8.259 4.857 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.018 -9.552 4.013 1.00 0.00 H new ATOM 228 N ILE A 20 -0.826 -9.052 2.304 1.00 0.00 N ATOM 229 CA ILE A 20 -1.861 -9.115 1.280 1.00 0.00 C ATOM 230 C ILE A 20 -1.362 -9.847 0.039 1.00 0.00 C ATOM 231 O ILE A 20 -0.181 -9.781 -0.302 1.00 0.00 O ATOM 232 CB ILE A 20 -2.339 -7.709 0.875 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.171 -6.888 0.323 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.974 -7.003 2.064 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.592 -5.838 -0.680 1.00 0.00 C ATOM 0 H ILE A 20 0.078 -8.718 1.970 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.698 -9.664 1.711 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.091 -7.809 0.092 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.656 -6.402 1.151 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.454 -7.561 -0.147 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.307 -6.010 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.828 -7.581 2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.242 -6.912 2.866 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.714 -5.295 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.081 -6.319 -1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.285 -5.142 -0.208 1.00 0.00 H new ATOM 247 N THR A 21 -2.271 -10.545 -0.636 1.00 0.00 N ATOM 248 CA THR A 21 -1.924 -11.289 -1.840 1.00 0.00 C ATOM 249 C THR A 21 -2.684 -10.760 -3.051 1.00 0.00 C ATOM 250 O THR A 21 -3.890 -10.522 -2.983 1.00 0.00 O ATOM 251 CB THR A 21 -2.222 -12.792 -1.677 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.640 -13.277 -0.462 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.678 -13.582 -2.858 1.00 0.00 C ATOM 0 H THR A 21 -3.253 -10.610 -0.369 1.00 0.00 H new ATOM 0 HA THR A 21 -0.854 -11.153 -1.998 1.00 0.00 H new ATOM 0 HB THR A 21 -3.303 -12.925 -1.639 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.835 -14.232 -0.364 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.900 -14.640 -2.721 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.145 -13.229 -3.778 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.599 -13.443 -2.923 1.00 0.00 H new ATOM 261 N TYR A 22 -1.972 -10.579 -4.158 1.00 0.00 N ATOM 262 CA TYR A 22 -2.580 -10.077 -5.384 1.00 0.00 C ATOM 263 C TYR A 22 -2.262 -10.991 -6.564 1.00 0.00 C ATOM 264 O TYR A 22 -1.151 -11.506 -6.681 1.00 0.00 O ATOM 265 CB TYR A 22 -2.089 -8.658 -5.677 1.00 0.00 C ATOM 266 CG TYR A 22 -2.868 -7.962 -6.770 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.217 -7.669 -6.610 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.256 -7.597 -7.962 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.933 -7.034 -7.606 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.964 -6.960 -8.963 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.302 -6.681 -8.780 1.00 0.00 C ATOM 272 OH TYR A 22 -5.011 -6.047 -9.775 1.00 0.00 O ATOM 0 H TYR A 22 -0.973 -10.773 -4.231 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.661 -10.059 -5.243 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.151 -8.065 -4.764 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.037 -8.698 -5.961 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.714 -7.943 -5.691 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.208 -7.815 -8.109 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.981 -6.815 -7.466 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.472 -6.682 -9.884 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.419 -5.867 -10.535 1.00 0.00 H new ATOM 282 N GLN A 23 -3.247 -11.186 -7.434 1.00 0.00 N ATOM 283 CA GLN A 23 -3.073 -12.037 -8.605 1.00 0.00 C ATOM 284 C GLN A 23 -2.349 -13.328 -8.237 1.00 0.00 C ATOM 285 O GLN A 23 -1.470 -13.788 -8.966 1.00 0.00 O ATOM 286 CB GLN A 23 -2.295 -11.294 -9.692 1.00 0.00 C ATOM 287 CG GLN A 23 -3.138 -10.297 -10.471 1.00 0.00 C ATOM 288 CD GLN A 23 -2.351 -9.588 -11.555 1.00 0.00 C ATOM 289 OE1 GLN A 23 -1.180 -9.253 -11.370 1.00 0.00 O ATOM 290 NE2 GLN A 23 -2.990 -9.356 -12.696 1.00 0.00 N ATOM 0 H GLN A 23 -4.173 -10.767 -7.350 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.062 -12.292 -8.987 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.458 -10.768 -9.233 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.873 -12.021 -10.386 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.984 -10.816 -10.922 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.548 -9.558 -9.783 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.960 -9.651 -12.806 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.510 -8.883 -13.462 1.00 0.00 H new ATOM 299 N ASP A 24 -2.723 -13.907 -7.102 1.00 0.00 N ATOM 300 CA ASP A 24 -2.110 -15.146 -6.637 1.00 0.00 C ATOM 301 C ASP A 24 -0.606 -14.970 -6.449 1.00 0.00 C ATOM 302 O ASP A 24 0.178 -15.859 -6.779 1.00 0.00 O ATOM 303 CB ASP A 24 -2.384 -16.279 -7.627 1.00 0.00 C ATOM 304 CG ASP A 24 -3.669 -17.021 -7.317 1.00 0.00 C ATOM 305 OD1 ASP A 24 -4.622 -16.378 -6.830 1.00 0.00 O ATOM 306 OD2 ASP A 24 -3.721 -18.245 -7.561 1.00 0.00 O ATOM 0 H ASP A 24 -3.448 -13.538 -6.486 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.551 -15.402 -5.674 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.438 -15.871 -8.636 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.550 -16.981 -7.612 1.00 0.00 H new ATOM 311 N GLN A 25 -0.212 -13.817 -5.917 1.00 0.00 N ATOM 312 CA GLN A 25 1.198 -13.525 -5.687 1.00 0.00 C ATOM 313 C GLN A 25 1.387 -12.738 -4.395 1.00 0.00 C ATOM 314 O GLN A 25 0.527 -11.958 -3.983 1.00 0.00 O ATOM 315 CB GLN A 25 1.776 -12.741 -6.866 1.00 0.00 C ATOM 316 CG GLN A 25 2.028 -13.593 -8.099 1.00 0.00 C ATOM 317 CD GLN A 25 1.895 -12.807 -9.388 1.00 0.00 C ATOM 318 OE1 GLN A 25 2.737 -11.967 -9.707 1.00 0.00 O ATOM 319 NE2 GLN A 25 0.833 -13.076 -10.139 1.00 0.00 N ATOM 0 H GLN A 25 -0.849 -13.071 -5.638 1.00 0.00 H new ATOM 0 HA GLN A 25 1.730 -14.472 -5.594 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.090 -11.934 -7.126 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.713 -12.276 -6.558 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.028 -14.022 -8.041 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.324 -14.425 -8.111 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.160 -13.780 -9.837 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.691 -12.579 -11.018 1.00 0.00 H new ATOM 328 N PRO A 26 2.537 -12.945 -3.738 1.00 0.00 N ATOM 329 CA PRO A 26 2.866 -12.263 -2.482 1.00 0.00 C ATOM 330 C PRO A 26 3.135 -10.776 -2.683 1.00 0.00 C ATOM 331 O PRO A 26 4.031 -10.394 -3.436 1.00 0.00 O ATOM 332 CB PRO A 26 4.136 -12.977 -2.013 1.00 0.00 C ATOM 333 CG PRO A 26 4.752 -13.514 -3.259 1.00 0.00 C ATOM 334 CD PRO A 26 3.607 -13.860 -4.170 1.00 0.00 C ATOM 0 HA PRO A 26 2.045 -12.309 -1.766 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.811 -12.290 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.904 -13.777 -1.310 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.408 -12.776 -3.720 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.361 -14.393 -3.046 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.867 -13.708 -5.218 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.310 -14.903 -4.064 1.00 0.00 H new ATOM 342 N TRP A 27 2.354 -9.942 -2.006 1.00 0.00 N ATOM 343 CA TRP A 27 2.509 -8.495 -2.111 1.00 0.00 C ATOM 344 C TRP A 27 2.482 -7.844 -0.733 1.00 0.00 C ATOM 345 O TRP A 27 2.047 -8.453 0.244 1.00 0.00 O ATOM 346 CB TRP A 27 1.404 -7.906 -2.989 1.00 0.00 C ATOM 347 CG TRP A 27 1.717 -7.959 -4.454 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.464 -8.994 -5.308 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.343 -6.935 -5.234 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.895 -8.674 -6.574 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.437 -7.417 -6.555 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.831 -5.658 -4.947 1.00 0.00 C ATOM 353 CZ2 TRP A 27 3.000 -6.665 -7.582 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.390 -4.913 -5.968 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.470 -5.418 -7.273 1.00 0.00 C ATOM 0 H TRP A 27 1.608 -10.242 -1.379 1.00 0.00 H new ATOM 0 HA TRP A 27 3.476 -8.290 -2.570 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.476 -8.446 -2.803 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.233 -6.869 -2.699 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.995 -9.926 -5.030 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.823 -9.276 -7.394 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.772 -5.260 -3.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.064 -7.053 -8.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.772 -3.925 -5.757 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.911 -4.811 -8.050 1.00 0.00 H new ATOM 366 N HIS A 28 2.951 -6.602 -0.661 1.00 0.00 N ATOM 367 CA HIS A 28 2.979 -5.867 0.599 1.00 0.00 C ATOM 368 C HIS A 28 2.039 -4.667 0.550 1.00 0.00 C ATOM 369 O HIS A 28 1.595 -4.258 -0.522 1.00 0.00 O ATOM 370 CB HIS A 28 4.402 -5.403 0.911 1.00 0.00 C ATOM 371 CG HIS A 28 5.352 -6.528 1.187 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.631 -6.332 1.667 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.203 -7.866 1.051 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.227 -7.502 1.811 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.383 -8.449 1.445 1.00 0.00 N ATOM 0 H HIS A 28 3.317 -6.084 -1.460 1.00 0.00 H new ATOM 0 HA HIS A 28 2.642 -6.537 1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.777 -4.819 0.071 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.378 -4.739 1.775 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.050 -5.426 1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.321 -8.380 0.698 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.234 -7.658 2.168 1.00 0.00 H new ATOM 383 N ALA A 29 1.740 -4.107 1.718 1.00 0.00 N ATOM 384 CA ALA A 29 0.854 -2.953 1.807 1.00 0.00 C ATOM 385 C ALA A 29 1.513 -1.709 1.223 1.00 0.00 C ATOM 386 O ALA A 29 0.841 -0.850 0.651 1.00 0.00 O ATOM 387 CB ALA A 29 0.450 -2.709 3.253 1.00 0.00 C ATOM 0 H ALA A 29 2.098 -4.434 2.615 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.041 -3.167 1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.212 -1.844 3.305 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.069 -3.587 3.639 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.341 -2.521 3.853 1.00 0.00 H new ATOM 393 N ASP A 30 2.830 -1.618 1.370 1.00 0.00 N ATOM 394 CA ASP A 30 3.580 -0.477 0.856 1.00 0.00 C ATOM 395 C ASP A 30 4.009 -0.716 -0.588 1.00 0.00 C ATOM 396 O ASP A 30 4.240 0.230 -1.342 1.00 0.00 O ATOM 397 CB ASP A 30 4.808 -0.212 1.729 1.00 0.00 C ATOM 398 CG ASP A 30 4.474 -0.193 3.208 1.00 0.00 C ATOM 399 OD1 ASP A 30 4.307 -1.284 3.792 1.00 0.00 O ATOM 400 OD2 ASP A 30 4.377 0.913 3.780 1.00 0.00 O ATOM 0 H ASP A 30 3.401 -2.320 1.841 1.00 0.00 H new ATOM 0 HA ASP A 30 2.929 0.397 0.883 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.558 -0.980 1.539 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.251 0.743 1.447 1.00 0.00 H new ATOM 405 N CYS A 31 4.115 -1.985 -0.967 1.00 0.00 N ATOM 406 CA CYS A 31 4.518 -2.349 -2.320 1.00 0.00 C ATOM 407 C CYS A 31 3.325 -2.314 -3.271 1.00 0.00 C ATOM 408 O CYS A 31 3.475 -2.048 -4.463 1.00 0.00 O ATOM 409 CB CYS A 31 5.151 -3.741 -2.329 1.00 0.00 C ATOM 410 SG CYS A 31 6.749 -3.838 -1.460 1.00 0.00 S ATOM 0 H CYS A 31 3.927 -2.779 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 31 5.254 -1.621 -2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.458 -4.447 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.292 -4.057 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 31 7.599 -3.031 -2.023 1.00 0.00 H new ATOM 415 N PHE A 32 2.139 -2.584 -2.734 1.00 0.00 N ATOM 416 CA PHE A 32 0.920 -2.585 -3.534 1.00 0.00 C ATOM 417 C PHE A 32 0.356 -1.173 -3.667 1.00 0.00 C ATOM 418 O PHE A 32 -0.844 -0.988 -3.867 1.00 0.00 O ATOM 419 CB PHE A 32 -0.127 -3.507 -2.905 1.00 0.00 C ATOM 420 CG PHE A 32 -1.267 -3.835 -3.827 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.087 -4.705 -4.890 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.518 -3.273 -3.630 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.134 -5.009 -5.740 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.569 -3.574 -4.475 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.376 -4.442 -5.533 1.00 0.00 C ATOM 0 H PHE A 32 1.997 -2.805 -1.748 1.00 0.00 H new ATOM 0 HA PHE A 32 1.168 -2.954 -4.529 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.356 -4.433 -2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.522 -3.035 -2.005 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.118 -5.151 -5.057 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.673 -2.592 -2.806 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.981 -5.689 -6.565 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.540 -3.132 -4.309 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.195 -4.676 -6.197 1.00 0.00 H new ATOM 435 N VAL A 33 1.232 -0.179 -3.553 1.00 0.00 N ATOM 436 CA VAL A 33 0.823 1.216 -3.661 1.00 0.00 C ATOM 437 C VAL A 33 1.000 1.732 -5.085 1.00 0.00 C ATOM 438 O VAL A 33 1.754 1.162 -5.875 1.00 0.00 O ATOM 439 CB VAL A 33 1.626 2.112 -2.699 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.396 1.687 -1.257 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.106 2.073 -3.046 1.00 0.00 C ATOM 0 H VAL A 33 2.229 -0.314 -3.386 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.232 1.258 -3.391 1.00 0.00 H new ATOM 0 HB VAL A 33 1.278 3.139 -2.810 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.971 2.331 -0.592 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.336 1.772 -1.017 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.716 0.653 -1.127 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.658 2.711 -2.357 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.472 1.049 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.250 2.430 -4.066 1.00 0.00 H new ATOM 451 N CYS A 34 0.300 2.815 -5.407 1.00 0.00 N ATOM 452 CA CYS A 34 0.379 3.409 -6.736 1.00 0.00 C ATOM 453 C CYS A 34 1.821 3.760 -7.090 1.00 0.00 C ATOM 454 O CYS A 34 2.675 3.887 -6.212 1.00 0.00 O ATOM 455 CB CYS A 34 -0.496 4.663 -6.809 1.00 0.00 C ATOM 456 SG CYS A 34 0.201 6.107 -5.945 1.00 0.00 S ATOM 0 H CYS A 34 -0.328 3.299 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 34 0.015 2.677 -7.457 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.655 4.921 -7.856 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.474 4.436 -6.384 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.507 7.162 -6.222 1.00 0.00 H new ATOM 461 N VAL A 35 2.085 3.917 -8.384 1.00 0.00 N ATOM 462 CA VAL A 35 3.423 4.255 -8.855 1.00 0.00 C ATOM 463 C VAL A 35 3.568 5.758 -9.066 1.00 0.00 C ATOM 464 O VAL A 35 4.231 6.204 -10.003 1.00 0.00 O ATOM 465 CB VAL A 35 3.754 3.528 -10.172 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.734 2.021 -9.970 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.782 3.941 -11.267 1.00 0.00 C ATOM 0 H VAL A 35 1.390 3.816 -9.124 1.00 0.00 H new ATOM 0 HA VAL A 35 4.122 3.931 -8.084 1.00 0.00 H new ATOM 0 HB VAL A 35 4.759 3.815 -10.483 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.970 1.525 -10.911 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.474 1.745 -9.219 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.744 1.712 -9.635 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.031 3.418 -12.190 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.766 3.685 -10.967 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.852 5.017 -11.429 1.00 0.00 H new ATOM 477 N THR A 36 2.943 6.537 -8.189 1.00 0.00 N ATOM 478 CA THR A 36 3.001 7.990 -8.279 1.00 0.00 C ATOM 479 C THR A 36 3.316 8.613 -6.924 1.00 0.00 C ATOM 480 O THR A 36 4.424 9.100 -6.695 1.00 0.00 O ATOM 481 CB THR A 36 1.675 8.574 -8.804 1.00 0.00 C ATOM 482 OG1 THR A 36 1.312 7.936 -10.033 1.00 0.00 O ATOM 483 CG2 THR A 36 1.793 10.075 -9.021 1.00 0.00 C ATOM 0 H THR A 36 2.390 6.185 -7.407 1.00 0.00 H new ATOM 0 HA THR A 36 3.799 8.231 -8.981 1.00 0.00 H new ATOM 0 HB THR A 36 0.902 8.391 -8.058 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.384 7.625 -9.978 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.845 10.465 -9.392 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.041 10.561 -8.077 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.578 10.277 -9.750 1.00 0.00 H new ATOM 491 N CYS A 37 2.336 8.594 -6.027 1.00 0.00 N ATOM 492 CA CYS A 37 2.508 9.157 -4.693 1.00 0.00 C ATOM 493 C CYS A 37 2.745 8.055 -3.664 1.00 0.00 C ATOM 494 O CYS A 37 2.958 8.329 -2.483 1.00 0.00 O ATOM 495 CB CYS A 37 1.280 9.980 -4.301 1.00 0.00 C ATOM 496 SG CYS A 37 -0.179 8.979 -3.867 1.00 0.00 S ATOM 0 H CYS A 37 1.414 8.194 -6.200 1.00 0.00 H new ATOM 0 HA CYS A 37 3.382 9.808 -4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.537 10.615 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.021 10.642 -5.127 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.109 7.827 -4.466 1.00 0.00 H new ATOM 501 N SER A 38 2.705 6.807 -4.122 1.00 0.00 N ATOM 502 CA SER A 38 2.912 5.663 -3.241 1.00 0.00 C ATOM 503 C SER A 38 1.847 5.619 -2.150 1.00 0.00 C ATOM 504 O SER A 38 2.161 5.575 -0.960 1.00 0.00 O ATOM 505 CB SER A 38 4.304 5.724 -2.609 1.00 0.00 C ATOM 506 OG SER A 38 5.313 5.780 -3.602 1.00 0.00 O ATOM 0 H SER A 38 2.531 6.563 -5.097 1.00 0.00 H new ATOM 0 HA SER A 38 2.832 4.755 -3.839 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.376 6.599 -1.964 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.459 4.849 -1.978 1.00 0.00 H new ATOM 0 HG SER A 38 6.193 5.820 -3.172 1.00 0.00 H new ATOM 512 N LYS A 39 0.584 5.629 -2.564 1.00 0.00 N ATOM 513 CA LYS A 39 -0.530 5.589 -1.624 1.00 0.00 C ATOM 514 C LYS A 39 -1.029 4.160 -1.433 1.00 0.00 C ATOM 515 O LYS A 39 -1.199 3.417 -2.399 1.00 0.00 O ATOM 516 CB LYS A 39 -1.673 6.478 -2.117 1.00 0.00 C ATOM 517 CG LYS A 39 -2.947 6.341 -1.301 1.00 0.00 C ATOM 518 CD LYS A 39 -4.002 7.342 -1.741 1.00 0.00 C ATOM 519 CE LYS A 39 -5.230 7.288 -0.845 1.00 0.00 C ATOM 520 NZ LYS A 39 -4.922 7.727 0.544 1.00 0.00 N ATOM 0 H LYS A 39 0.307 5.664 -3.545 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.176 5.963 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.348 7.518 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.890 6.233 -3.157 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.339 5.329 -1.404 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.721 6.489 -0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.581 8.347 -1.723 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.293 7.137 -2.771 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.012 7.923 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.622 6.271 -0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.809 7.920 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.397 6.976 1.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.344 8.591 0.515 1.00 0.00 H new ATOM 534 N LYS A 40 -1.263 3.783 -0.180 1.00 0.00 N ATOM 535 CA LYS A 40 -1.746 2.444 0.138 1.00 0.00 C ATOM 536 C LYS A 40 -3.026 2.130 -0.630 1.00 0.00 C ATOM 537 O LYS A 40 -4.119 2.521 -0.220 1.00 0.00 O ATOM 538 CB LYS A 40 -1.996 2.314 1.642 1.00 0.00 C ATOM 539 CG LYS A 40 -0.725 2.155 2.459 1.00 0.00 C ATOM 540 CD LYS A 40 -0.989 1.425 3.765 1.00 0.00 C ATOM 541 CE LYS A 40 0.111 1.687 4.782 1.00 0.00 C ATOM 542 NZ LYS A 40 0.041 3.069 5.331 1.00 0.00 N ATOM 0 H LYS A 40 -1.126 4.386 0.631 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.980 1.728 -0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.533 3.196 1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.643 1.455 1.821 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.016 1.606 1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.301 3.137 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.948 1.744 4.174 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.064 0.354 3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.031 0.968 5.597 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.083 1.531 4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.628 3.133 6.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.391 3.743 4.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.945 3.298 5.570 1.00 0.00 H new ATOM 556 N LEU A 41 -2.882 1.422 -1.745 1.00 0.00 N ATOM 557 CA LEU A 41 -4.028 1.053 -2.570 1.00 0.00 C ATOM 558 C LEU A 41 -4.831 -0.067 -1.917 1.00 0.00 C ATOM 559 O LEU A 41 -6.057 -0.103 -2.015 1.00 0.00 O ATOM 560 CB LEU A 41 -3.561 0.619 -3.960 1.00 0.00 C ATOM 561 CG LEU A 41 -2.737 1.642 -4.742 1.00 0.00 C ATOM 562 CD1 LEU A 41 -2.119 1.000 -5.974 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.598 2.834 -5.134 1.00 0.00 C ATOM 0 H LEU A 41 -1.984 1.092 -2.099 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.672 1.927 -2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.969 -0.290 -3.855 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.439 0.361 -4.552 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.931 1.998 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.536 1.743 -6.518 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.468 0.180 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.909 0.615 -6.619 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.995 3.552 -5.690 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.425 2.496 -5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.992 3.310 -4.236 1.00 0.00 H new ATOM 575 N ALA A 42 -4.131 -0.978 -1.249 1.00 0.00 N ATOM 576 CA ALA A 42 -4.780 -2.097 -0.577 1.00 0.00 C ATOM 577 C ALA A 42 -5.953 -1.622 0.273 1.00 0.00 C ATOM 578 O ALA A 42 -5.777 -0.858 1.220 1.00 0.00 O ATOM 579 CB ALA A 42 -3.775 -2.851 0.282 1.00 0.00 C ATOM 0 H ALA A 42 -3.115 -0.963 -1.159 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.168 -2.771 -1.340 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.273 -3.684 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.971 -3.232 -0.348 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.360 -2.178 1.032 1.00 0.00 H new ATOM 585 N GLY A 43 -7.153 -2.079 -0.074 1.00 0.00 N ATOM 586 CA GLY A 43 -8.338 -1.689 0.667 1.00 0.00 C ATOM 587 C GLY A 43 -8.918 -0.375 0.182 1.00 0.00 C ATOM 588 O GLY A 43 -10.135 -0.187 0.189 1.00 0.00 O ATOM 0 H GLY A 43 -7.325 -2.712 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.092 -2.471 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.090 -1.605 1.725 1.00 0.00 H new ATOM 592 N GLN A 44 -8.047 0.535 -0.239 1.00 0.00 N ATOM 593 CA GLN A 44 -8.480 1.839 -0.727 1.00 0.00 C ATOM 594 C GLN A 44 -8.771 1.791 -2.224 1.00 0.00 C ATOM 595 O GLN A 44 -8.117 1.062 -2.970 1.00 0.00 O ATOM 596 CB GLN A 44 -7.414 2.897 -0.436 1.00 0.00 C ATOM 597 CG GLN A 44 -7.644 4.209 -1.168 1.00 0.00 C ATOM 598 CD GLN A 44 -8.532 5.162 -0.392 1.00 0.00 C ATOM 599 OE1 GLN A 44 -8.272 5.461 0.774 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.587 5.645 -1.037 1.00 0.00 N ATOM 0 H GLN A 44 -7.037 0.394 -0.252 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.399 2.107 -0.205 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.387 3.089 0.637 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.437 2.502 -0.713 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.683 4.687 -1.359 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.097 4.005 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.764 5.370 -2.003 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -10.221 6.291 -0.566 1.00 0.00 H new ATOM 609 N ARG A 45 -9.755 2.572 -2.656 1.00 0.00 N ATOM 610 CA ARG A 45 -10.133 2.617 -4.063 1.00 0.00 C ATOM 611 C ARG A 45 -8.917 2.891 -4.944 1.00 0.00 C ATOM 612 O ARG A 45 -8.212 3.883 -4.757 1.00 0.00 O ATOM 613 CB ARG A 45 -11.195 3.694 -4.294 1.00 0.00 C ATOM 614 CG ARG A 45 -12.518 3.401 -3.606 1.00 0.00 C ATOM 615 CD ARG A 45 -13.590 4.401 -4.010 1.00 0.00 C ATOM 616 NE ARG A 45 -13.660 5.531 -3.088 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.137 6.725 -3.423 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.584 6.942 -4.652 1.00 0.00 N ATOM 619 NH2 ARG A 45 -14.168 7.704 -2.528 1.00 0.00 N ATOM 0 H ARG A 45 -10.305 3.182 -2.052 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.546 1.645 -4.333 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.814 4.651 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.367 3.799 -5.365 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.846 2.393 -3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.381 3.430 -2.525 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -13.384 4.766 -5.016 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -14.558 3.901 -4.044 1.00 0.00 H new ATOM 0 HE ARG A 45 -13.324 5.396 -2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.562 6.192 -5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -14.950 7.859 -4.907 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.825 7.541 -1.581 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -14.534 8.620 -2.787 1.00 0.00 H new ATOM 633 N PHE A 46 -8.677 2.004 -5.904 1.00 0.00 N ATOM 634 CA PHE A 46 -7.546 2.149 -6.813 1.00 0.00 C ATOM 635 C PHE A 46 -7.965 1.862 -8.252 1.00 0.00 C ATOM 636 O PHE A 46 -8.948 1.164 -8.498 1.00 0.00 O ATOM 637 CB PHE A 46 -6.412 1.207 -6.403 1.00 0.00 C ATOM 638 CG PHE A 46 -6.729 -0.244 -6.623 1.00 0.00 C ATOM 639 CD1 PHE A 46 -6.593 -0.815 -7.878 1.00 0.00 C ATOM 640 CD2 PHE A 46 -7.162 -1.039 -5.573 1.00 0.00 C ATOM 641 CE1 PHE A 46 -6.885 -2.150 -8.083 1.00 0.00 C ATOM 642 CE2 PHE A 46 -7.454 -2.375 -5.772 1.00 0.00 C ATOM 643 CZ PHE A 46 -7.315 -2.932 -7.028 1.00 0.00 C ATOM 0 H PHE A 46 -9.250 1.177 -6.073 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.194 3.179 -6.754 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.515 1.464 -6.967 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.182 1.365 -5.349 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.255 -0.210 -8.706 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.272 -0.609 -4.588 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -6.777 -2.582 -9.067 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -7.791 -2.983 -4.946 1.00 0.00 H new ATOM 0 HZ PHE A 46 -7.542 -3.976 -7.185 1.00 0.00 H new ATOM 653 N THR A 47 -7.210 2.408 -9.201 1.00 0.00 N ATOM 654 CA THR A 47 -7.503 2.214 -10.616 1.00 0.00 C ATOM 655 C THR A 47 -6.372 1.468 -11.314 1.00 0.00 C ATOM 656 O THR A 47 -5.220 1.901 -11.287 1.00 0.00 O ATOM 657 CB THR A 47 -7.733 3.558 -11.332 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.765 4.297 -10.667 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.118 3.338 -12.787 1.00 0.00 C ATOM 0 H THR A 47 -6.392 2.988 -9.015 1.00 0.00 H new ATOM 0 HA THR A 47 -8.416 1.620 -10.671 1.00 0.00 H new ATOM 0 HB THR A 47 -6.802 4.125 -11.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.904 5.151 -11.127 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.275 4.302 -13.271 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.319 2.801 -13.298 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.037 2.753 -12.836 1.00 0.00 H new ATOM 667 N ALA A 48 -6.707 0.344 -11.938 1.00 0.00 N ATOM 668 CA ALA A 48 -5.720 -0.462 -12.646 1.00 0.00 C ATOM 669 C ALA A 48 -5.604 -0.032 -14.104 1.00 0.00 C ATOM 670 O ALA A 48 -6.531 -0.221 -14.893 1.00 0.00 O ATOM 671 CB ALA A 48 -6.079 -1.937 -12.555 1.00 0.00 C ATOM 0 H ALA A 48 -7.656 -0.030 -11.968 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.752 -0.306 -12.171 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.333 -2.527 -13.088 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.102 -2.242 -11.509 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.059 -2.101 -13.003 1.00 0.00 H new ATOM 677 N VAL A 49 -4.461 0.546 -14.458 1.00 0.00 N ATOM 678 CA VAL A 49 -4.224 1.002 -15.822 1.00 0.00 C ATOM 679 C VAL A 49 -3.194 0.124 -16.524 1.00 0.00 C ATOM 680 O VAL A 49 -2.161 -0.217 -15.950 1.00 0.00 O ATOM 681 CB VAL A 49 -3.740 2.464 -15.850 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.500 2.920 -17.281 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.745 3.370 -15.154 1.00 0.00 C ATOM 0 H VAL A 49 -3.684 0.710 -13.818 1.00 0.00 H new ATOM 0 HA VAL A 49 -5.176 0.932 -16.348 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.794 2.526 -15.311 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.159 3.955 -17.281 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.741 2.288 -17.742 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.428 2.844 -17.847 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.388 4.399 -15.183 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.707 3.305 -15.663 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.862 3.055 -14.117 1.00 0.00 H new ATOM 693 N GLU A 50 -3.484 -0.238 -17.770 1.00 0.00 N ATOM 694 CA GLU A 50 -2.582 -1.077 -18.550 1.00 0.00 C ATOM 695 C GLU A 50 -1.127 -0.803 -18.180 1.00 0.00 C ATOM 696 O GLU A 50 -0.337 -1.729 -17.997 1.00 0.00 O ATOM 697 CB GLU A 50 -2.793 -0.837 -20.047 1.00 0.00 C ATOM 698 CG GLU A 50 -2.610 0.613 -20.462 1.00 0.00 C ATOM 699 CD GLU A 50 -3.148 0.894 -21.852 1.00 0.00 C ATOM 700 OE1 GLU A 50 -2.613 0.319 -22.823 1.00 0.00 O ATOM 701 OE2 GLU A 50 -4.105 1.688 -21.968 1.00 0.00 O ATOM 0 H GLU A 50 -4.335 0.036 -18.260 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.807 -2.119 -18.321 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.094 -1.458 -20.608 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.797 -1.161 -20.320 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.115 1.259 -19.744 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.550 0.866 -20.429 1.00 0.00 H new ATOM 708 N ASP A 51 -0.781 0.475 -18.072 1.00 0.00 N ATOM 709 CA ASP A 51 0.578 0.873 -17.723 1.00 0.00 C ATOM 710 C ASP A 51 0.922 0.442 -16.301 1.00 0.00 C ATOM 711 O ASP A 51 1.741 -0.453 -16.095 1.00 0.00 O ATOM 712 CB ASP A 51 0.741 2.387 -17.865 1.00 0.00 C ATOM 713 CG ASP A 51 1.053 2.805 -19.288 1.00 0.00 C ATOM 714 OD1 ASP A 51 0.684 2.060 -20.220 1.00 0.00 O ATOM 715 OD2 ASP A 51 1.664 3.879 -19.470 1.00 0.00 O ATOM 0 H ASP A 51 -1.423 1.253 -18.221 1.00 0.00 H new ATOM 0 HA ASP A 51 1.264 0.376 -18.409 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.174 2.880 -17.537 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.540 2.727 -17.206 1.00 0.00 H new ATOM 720 N GLN A 52 0.292 1.086 -15.324 1.00 0.00 N ATOM 721 CA GLN A 52 0.533 0.770 -13.921 1.00 0.00 C ATOM 722 C GLN A 52 -0.706 1.053 -13.078 1.00 0.00 C ATOM 723 O GLN A 52 -1.762 1.402 -13.607 1.00 0.00 O ATOM 724 CB GLN A 52 1.720 1.577 -13.392 1.00 0.00 C ATOM 725 CG GLN A 52 2.990 1.398 -14.208 1.00 0.00 C ATOM 726 CD GLN A 52 4.050 2.427 -13.870 1.00 0.00 C ATOM 727 OE1 GLN A 52 4.820 2.254 -12.925 1.00 0.00 O ATOM 728 NE2 GLN A 52 4.096 3.506 -14.642 1.00 0.00 N ATOM 0 H GLN A 52 -0.389 1.830 -15.478 1.00 0.00 H new ATOM 0 HA GLN A 52 0.764 -0.293 -13.848 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.453 2.634 -13.378 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.917 1.285 -12.361 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.391 0.399 -14.035 1.00 0.00 H new ATOM 0 HG3 GLN A 52 2.748 1.466 -15.269 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.438 3.609 -15.415 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.789 4.232 -14.462 1.00 0.00 H new ATOM 737 N TYR A 53 -0.570 0.899 -11.766 1.00 0.00 N ATOM 738 CA TYR A 53 -1.680 1.135 -10.850 1.00 0.00 C ATOM 739 C TYR A 53 -1.630 2.552 -10.288 1.00 0.00 C ATOM 740 O TYR A 53 -0.608 2.985 -9.755 1.00 0.00 O ATOM 741 CB TYR A 53 -1.649 0.119 -9.707 1.00 0.00 C ATOM 742 CG TYR A 53 -1.414 -1.302 -10.165 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.182 -1.862 -11.179 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.425 -2.086 -9.584 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.972 -3.160 -11.601 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.207 -3.385 -10.001 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.983 -3.917 -11.009 1.00 0.00 C ATOM 748 OH TYR A 53 -0.769 -5.211 -11.426 1.00 0.00 O ATOM 0 H TYR A 53 0.297 0.612 -11.313 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.610 1.017 -11.407 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.864 0.400 -9.004 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.594 0.165 -9.165 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.957 -1.272 -11.645 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.184 -1.673 -8.793 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.579 -3.580 -12.390 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.567 -3.981 -9.540 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.036 -5.605 -10.908 1.00 0.00 H new ATOM 758 N TYR A 54 -2.741 3.270 -10.411 1.00 0.00 N ATOM 759 CA TYR A 54 -2.825 4.639 -9.917 1.00 0.00 C ATOM 760 C TYR A 54 -4.003 4.802 -8.962 1.00 0.00 C ATOM 761 O TYR A 54 -5.141 4.470 -9.296 1.00 0.00 O ATOM 762 CB TYR A 54 -2.963 5.617 -11.086 1.00 0.00 C ATOM 763 CG TYR A 54 -1.753 5.653 -11.991 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.545 4.663 -12.945 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.817 6.675 -11.893 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.440 4.691 -13.774 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.289 6.712 -12.719 1.00 0.00 C ATOM 768 CZ TYR A 54 0.473 5.718 -13.658 1.00 0.00 C ATOM 769 OH TYR A 54 1.575 5.750 -14.482 1.00 0.00 O ATOM 0 H TYR A 54 -3.596 2.926 -10.849 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.906 4.859 -9.373 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.839 5.345 -11.675 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.142 6.618 -10.692 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.259 3.859 -13.040 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.957 7.454 -11.158 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.292 3.913 -14.509 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.006 7.515 -12.630 1.00 0.00 H new ATOM 0 HH TYR A 54 2.118 6.539 -14.272 1.00 0.00 H new ATOM 779 N CYS A 55 -3.722 5.316 -7.769 1.00 0.00 N ATOM 780 CA CYS A 55 -4.756 5.525 -6.763 1.00 0.00 C ATOM 781 C CYS A 55 -5.744 6.598 -7.212 1.00 0.00 C ATOM 782 O CYS A 55 -5.352 7.626 -7.763 1.00 0.00 O ATOM 783 CB CYS A 55 -4.124 5.924 -5.428 1.00 0.00 C ATOM 784 SG CYS A 55 -3.473 7.625 -5.393 1.00 0.00 S ATOM 0 H CYS A 55 -2.786 5.596 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.298 4.588 -6.635 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.868 5.815 -4.639 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.314 5.231 -5.200 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.339 7.643 -4.758 1.00 0.00 H new ATOM 789 N VAL A 56 -7.027 6.350 -6.971 1.00 0.00 N ATOM 790 CA VAL A 56 -8.072 7.295 -7.349 1.00 0.00 C ATOM 791 C VAL A 56 -7.593 8.734 -7.195 1.00 0.00 C ATOM 792 O VAL A 56 -7.858 9.581 -8.048 1.00 0.00 O ATOM 793 CB VAL A 56 -9.343 7.094 -6.502 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.364 8.181 -6.806 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.933 5.714 -6.746 1.00 0.00 C ATOM 0 H VAL A 56 -7.368 5.503 -6.516 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.308 7.104 -8.396 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.072 7.167 -5.449 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.255 8.023 -6.199 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.936 9.157 -6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -10.633 8.143 -7.862 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.830 5.589 -6.140 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.190 5.609 -7.800 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -9.202 4.953 -6.474 1.00 0.00 H new ATOM 805 N ASP A 57 -6.888 9.003 -6.102 1.00 0.00 N ATOM 806 CA ASP A 57 -6.370 10.340 -5.836 1.00 0.00 C ATOM 807 C ASP A 57 -5.494 10.823 -6.988 1.00 0.00 C ATOM 808 O ASP A 57 -5.615 11.962 -7.440 1.00 0.00 O ATOM 809 CB ASP A 57 -5.571 10.351 -4.532 1.00 0.00 C ATOM 810 CG ASP A 57 -6.447 10.593 -3.319 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.611 10.140 -3.328 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.970 11.235 -2.360 1.00 0.00 O ATOM 0 H ASP A 57 -6.662 8.313 -5.386 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.218 11.018 -5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.053 9.399 -4.418 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.806 11.126 -4.584 1.00 0.00 H new ATOM 817 N CYS A 58 -4.610 9.949 -7.459 1.00 0.00 N ATOM 818 CA CYS A 58 -3.712 10.285 -8.557 1.00 0.00 C ATOM 819 C CYS A 58 -4.456 10.280 -9.889 1.00 0.00 C ATOM 820 O CYS A 58 -4.434 11.265 -10.628 1.00 0.00 O ATOM 821 CB CYS A 58 -2.544 9.298 -8.608 1.00 0.00 C ATOM 822 SG CYS A 58 -1.293 9.558 -7.310 1.00 0.00 S ATOM 0 H CYS A 58 -4.497 9.002 -7.097 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.324 11.288 -8.382 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.935 8.284 -8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -2.062 9.373 -9.583 1.00 0.00 H new ATOM 0 HG CYS A 58 -1.678 8.976 -6.213 1.00 0.00 H new ATOM 827 N TYR A 59 -5.113 9.166 -10.189 1.00 0.00 N ATOM 828 CA TYR A 59 -5.862 9.031 -11.432 1.00 0.00 C ATOM 829 C TYR A 59 -6.711 10.271 -11.694 1.00 0.00 C ATOM 830 O TYR A 59 -6.639 10.873 -12.766 1.00 0.00 O ATOM 831 CB TYR A 59 -6.755 7.790 -11.383 1.00 0.00 C ATOM 832 CG TYR A 59 -7.273 7.362 -12.738 1.00 0.00 C ATOM 833 CD1 TYR A 59 -8.281 8.075 -13.375 1.00 0.00 C ATOM 834 CD2 TYR A 59 -6.752 6.246 -13.381 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.758 7.687 -14.612 1.00 0.00 C ATOM 836 CE2 TYR A 59 -7.222 5.852 -14.619 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.225 6.575 -15.230 1.00 0.00 C ATOM 838 OH TYR A 59 -8.696 6.186 -16.464 1.00 0.00 O ATOM 0 H TYR A 59 -5.142 8.343 -9.588 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.146 8.923 -12.247 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.194 6.966 -10.941 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.602 7.988 -10.726 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.699 8.948 -12.895 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.967 5.677 -12.905 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -9.544 8.251 -15.092 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.806 4.982 -15.106 1.00 0.00 H new ATOM 0 HH TYR A 59 -8.215 5.385 -16.760 1.00 0.00 H new ATOM 848 N LYS A 60 -7.516 10.649 -10.706 1.00 0.00 N ATOM 849 CA LYS A 60 -8.378 11.818 -10.826 1.00 0.00 C ATOM 850 C LYS A 60 -7.560 13.070 -11.123 1.00 0.00 C ATOM 851 O LYS A 60 -7.958 13.906 -11.934 1.00 0.00 O ATOM 852 CB LYS A 60 -9.184 12.017 -9.540 1.00 0.00 C ATOM 853 CG LYS A 60 -10.348 12.981 -9.694 1.00 0.00 C ATOM 854 CD LYS A 60 -10.652 13.701 -8.392 1.00 0.00 C ATOM 855 CE LYS A 60 -11.808 14.677 -8.551 1.00 0.00 C ATOM 856 NZ LYS A 60 -11.437 15.842 -9.401 1.00 0.00 N ATOM 0 H LYS A 60 -7.589 10.162 -9.813 1.00 0.00 H new ATOM 0 HA LYS A 60 -9.064 11.648 -11.656 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.565 11.051 -9.207 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.520 12.385 -8.758 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.116 13.711 -10.469 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -11.232 12.435 -10.024 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.894 12.971 -7.620 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.765 14.238 -8.056 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.660 14.161 -8.993 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.123 15.030 -7.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.193 16.555 -9.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -10.550 16.258 -9.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.308 15.528 -10.384 1.00 0.00 H new ATOM 870 N ASN A 61 -6.413 13.192 -10.463 1.00 0.00 N ATOM 871 CA ASN A 61 -5.537 14.343 -10.658 1.00 0.00 C ATOM 872 C ASN A 61 -4.852 14.280 -12.020 1.00 0.00 C ATOM 873 O ASN A 61 -4.507 15.309 -12.601 1.00 0.00 O ATOM 874 CB ASN A 61 -4.486 14.403 -9.548 1.00 0.00 C ATOM 875 CG ASN A 61 -4.991 15.123 -8.312 1.00 0.00 C ATOM 876 OD1 ASN A 61 -5.920 15.927 -8.385 1.00 0.00 O ATOM 877 ND2 ASN A 61 -4.378 14.836 -7.169 1.00 0.00 N ATOM 0 H ASN A 61 -6.068 12.509 -9.789 1.00 0.00 H new ATOM 0 HA ASN A 61 -6.148 15.245 -10.620 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.188 13.390 -9.279 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.596 14.909 -9.921 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -4.673 15.289 -6.304 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.612 14.163 -7.156 1.00 0.00 H new ATOM 884 N PHE A 62 -4.660 13.066 -12.524 1.00 0.00 N ATOM 885 CA PHE A 62 -4.016 12.869 -13.818 1.00 0.00 C ATOM 886 C PHE A 62 -4.978 13.190 -14.959 1.00 0.00 C ATOM 887 O PHE A 62 -4.596 13.811 -15.951 1.00 0.00 O ATOM 888 CB PHE A 62 -3.516 11.429 -13.948 1.00 0.00 C ATOM 889 CG PHE A 62 -3.182 11.035 -15.359 1.00 0.00 C ATOM 890 CD1 PHE A 62 -2.192 11.702 -16.062 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.859 9.999 -15.982 1.00 0.00 C ATOM 892 CE1 PHE A 62 -1.881 11.342 -17.360 1.00 0.00 C ATOM 893 CE2 PHE A 62 -3.552 9.635 -17.279 1.00 0.00 C ATOM 894 CZ PHE A 62 -2.563 10.308 -17.969 1.00 0.00 C ATOM 0 H PHE A 62 -4.941 12.204 -12.057 1.00 0.00 H new ATOM 0 HA PHE A 62 -3.166 13.549 -13.880 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -2.631 11.303 -13.325 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -4.278 10.752 -13.561 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -1.657 12.513 -15.590 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.635 9.470 -15.448 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -1.106 11.869 -17.897 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -4.085 8.824 -17.753 1.00 0.00 H new ATOM 0 HZ PHE A 62 -2.324 10.026 -18.984 1.00 0.00 H new ATOM 904 N VAL A 63 -6.228 12.762 -14.810 1.00 0.00 N ATOM 905 CA VAL A 63 -7.245 13.004 -15.826 1.00 0.00 C ATOM 906 C VAL A 63 -7.794 14.422 -15.727 1.00 0.00 C ATOM 907 O VAL A 63 -8.422 14.922 -16.660 1.00 0.00 O ATOM 908 CB VAL A 63 -8.410 12.004 -15.703 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.932 10.589 -15.994 1.00 0.00 C ATOM 910 CG2 VAL A 63 -9.041 12.089 -14.321 1.00 0.00 C ATOM 0 H VAL A 63 -6.560 12.246 -13.995 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.763 12.871 -16.795 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.169 12.264 -16.441 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.769 9.896 -15.902 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.531 10.541 -17.006 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.154 10.314 -15.282 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.862 11.376 -14.252 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.292 11.855 -13.564 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -9.421 13.097 -14.156 1.00 0.00 H new