USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 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 31 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0,f=0.37) USER MOD Single : A 6 THR OG1 : rot 56:sc= 1 USER MOD Single : A 10 HIS : no HD1:sc= -0.484 K(o=-0.48,f=-1.4) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0218 K(o=-0.022,f=-1.9!) USER MOD Single : A 13 LYS NZ :NH3+ 154:sc= -0.0041 (180deg=-0.447) USER MOD Single : A 16 ASN : amide:sc=-0.00465 X(o=-0.0047,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -172:sc= -1.32 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.567 -0.173 -7.539 1.00 0.00 N ATOM 2 CA THR A 6 -9.462 -1.138 -7.783 1.00 0.00 C ATOM 3 C THR A 6 -8.158 -0.651 -7.155 1.00 0.00 C ATOM 4 O THR A 6 -7.157 -0.459 -7.846 1.00 0.00 O ATOM 5 CB THR A 6 -9.291 -1.310 -9.293 1.00 0.00 C ATOM 6 OG1 THR A 6 -8.712 -0.151 -9.868 1.00 0.00 O ATOM 7 CG2 THR A 6 -10.591 -1.581 -10.016 1.00 0.00 C ATOM 0 HA THR A 6 -9.711 -2.094 -7.322 1.00 0.00 H new ATOM 0 HB THR A 6 -8.641 -2.177 -9.412 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.859 0.043 -9.425 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.398 -1.693 -11.083 1.00 0.00 H new ATOM 0 HG22 THR A 6 -11.038 -2.497 -9.630 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.276 -0.749 -9.857 1.00 0.00 H new ATOM 15 N CYS A 7 -8.178 -0.452 -5.842 1.00 0.00 N ATOM 16 CA CYS A 7 -6.999 0.014 -5.122 1.00 0.00 C ATOM 17 C CYS A 7 -6.924 -0.607 -3.734 1.00 0.00 C ATOM 18 O CYS A 7 -7.899 -0.604 -2.983 1.00 0.00 O ATOM 19 CB CYS A 7 -7.008 1.539 -5.013 1.00 0.00 C ATOM 20 SG CYS A 7 -6.161 2.388 -6.386 1.00 0.00 S ATOM 0 H CYS A 7 -8.998 -0.606 -5.255 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.119 -0.296 -5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.041 1.883 -4.969 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.536 1.828 -4.074 1.00 0.00 H new ATOM 25 N ILE A 8 -5.758 -1.145 -3.412 1.00 0.00 N ATOM 26 CA ILE A 8 -5.529 -1.782 -2.132 1.00 0.00 C ATOM 27 C ILE A 8 -5.269 -0.746 -1.038 1.00 0.00 C ATOM 28 O ILE A 8 -4.983 0.416 -1.325 1.00 0.00 O ATOM 29 CB ILE A 8 -4.339 -2.764 -2.241 1.00 0.00 C ATOM 30 CG1 ILE A 8 -4.760 -4.158 -1.787 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.132 -2.274 -1.452 1.00 0.00 C ATOM 32 CD1 ILE A 8 -4.621 -5.207 -2.868 1.00 0.00 C ATOM 0 H ILE A 8 -4.948 -1.151 -4.032 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.426 -2.336 -1.858 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.040 -2.814 -3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.157 -4.450 -0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.797 -4.126 -1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.316 -2.990 -1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.814 -1.305 -1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.400 -2.175 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.937 -6.175 -2.479 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.246 -4.937 -3.720 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.580 -5.266 -3.186 1.00 0.00 H new ATOM 44 N GLY A 9 -5.371 -1.179 0.215 1.00 0.00 N ATOM 45 CA GLY A 9 -5.145 -0.280 1.331 1.00 0.00 C ATOM 46 C GLY A 9 -3.840 -0.564 2.050 1.00 0.00 C ATOM 47 O GLY A 9 -2.773 -0.143 1.603 1.00 0.00 O ATOM 0 H GLY A 9 -5.606 -2.136 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.141 0.748 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.971 -0.367 2.037 1.00 0.00 H new ATOM 51 N HIS A 10 -3.925 -1.280 3.167 1.00 0.00 N ATOM 52 CA HIS A 10 -2.742 -1.619 3.949 1.00 0.00 C ATOM 53 C HIS A 10 -2.826 -3.049 4.474 1.00 0.00 C ATOM 54 O HIS A 10 -3.801 -3.425 5.124 1.00 0.00 O ATOM 55 CB HIS A 10 -2.580 -0.644 5.117 1.00 0.00 C ATOM 56 CG HIS A 10 -3.749 -0.630 6.050 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.026 -0.290 5.654 1.00 0.00 N ATOM 58 CD2 HIS A 10 -3.833 -0.920 7.371 1.00 0.00 C ATOM 59 CE1 HIS A 10 -5.843 -0.369 6.689 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.144 -0.750 7.742 1.00 0.00 N ATOM 0 H HIS A 10 -4.800 -1.636 3.550 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.873 -1.542 3.296 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.682 -0.906 5.677 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.428 0.361 4.723 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.020 -1.227 8.012 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.902 -0.158 6.676 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.518 -0.895 8.680 1.00 0.00 H new ATOM 69 N TYR A 11 -1.798 -3.841 4.185 1.00 0.00 N ATOM 70 CA TYR A 11 -1.755 -5.228 4.626 1.00 0.00 C ATOM 71 C TYR A 11 -2.952 -6.004 4.086 1.00 0.00 C ATOM 72 O TYR A 11 -3.708 -6.610 4.845 1.00 0.00 O ATOM 73 CB TYR A 11 -1.723 -5.300 6.152 1.00 0.00 C ATOM 74 CG TYR A 11 -0.432 -4.789 6.752 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.148 -3.430 6.780 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.503 -5.667 7.287 1.00 0.00 C ATOM 77 CE1 TYR A 11 1.032 -2.959 7.325 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.684 -5.203 7.833 1.00 0.00 C ATOM 79 CZ TYR A 11 1.944 -3.849 7.850 1.00 0.00 C ATOM 80 OH TYR A 11 3.119 -3.384 8.394 1.00 0.00 O ATOM 0 H TYR A 11 -0.984 -3.544 3.647 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.845 -5.683 4.234 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.555 -4.721 6.553 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.875 -6.334 6.463 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.860 -2.730 6.369 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.303 -6.728 7.276 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.238 -1.899 7.339 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.401 -5.898 8.245 1.00 0.00 H new ATOM 0 HH TYR A 11 3.650 -4.140 8.721 1.00 0.00 H new ATOM 90 N GLN A 12 -3.117 -5.978 2.769 1.00 0.00 N ATOM 91 CA GLN A 12 -4.223 -6.678 2.124 1.00 0.00 C ATOM 92 C GLN A 12 -3.768 -8.026 1.576 1.00 0.00 C ATOM 93 O GLN A 12 -2.574 -8.261 1.401 1.00 0.00 O ATOM 94 CB GLN A 12 -4.807 -5.826 0.995 1.00 0.00 C ATOM 95 CG GLN A 12 -6.321 -5.898 0.900 1.00 0.00 C ATOM 96 CD GLN A 12 -7.013 -5.005 1.911 1.00 0.00 C ATOM 97 OE1 GLN A 12 -6.860 -5.181 3.120 1.00 0.00 O ATOM 98 NE2 GLN A 12 -7.780 -4.037 1.421 1.00 0.00 N ATOM 0 H GLN A 12 -2.500 -5.481 2.127 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.995 -6.852 2.874 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.510 -4.788 1.143 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.376 -6.149 0.047 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.632 -5.612 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.642 -6.929 1.052 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.879 -3.926 0.412 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.270 -3.405 2.054 1.00 0.00 H new ATOM 107 N LYS A 13 -4.725 -8.907 1.307 1.00 0.00 N ATOM 108 CA LYS A 13 -4.418 -10.231 0.780 1.00 0.00 C ATOM 109 C LYS A 13 -4.150 -10.173 -0.720 1.00 0.00 C ATOM 110 O LYS A 13 -5.049 -9.886 -1.512 1.00 0.00 O ATOM 111 CB LYS A 13 -5.570 -11.196 1.065 1.00 0.00 C ATOM 112 CG LYS A 13 -5.465 -11.886 2.416 1.00 0.00 C ATOM 113 CD LYS A 13 -6.480 -11.335 3.406 1.00 0.00 C ATOM 114 CE LYS A 13 -7.072 -12.438 4.271 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.019 -13.333 4.825 1.00 0.00 N ATOM 0 H LYS A 13 -5.720 -8.728 1.445 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.518 -10.591 1.278 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.512 -10.649 1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.602 -11.953 0.281 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.622 -12.957 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.459 -11.756 2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.002 -10.590 4.042 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.279 -10.827 2.865 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.638 -11.993 5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.774 -13.026 3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.359 -13.764 5.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.801 -14.081 4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.160 -12.780 5.019 1.00 0.00 H new ATOM 129 N CYS A 14 -2.908 -10.449 -1.105 1.00 0.00 N ATOM 130 CA CYS A 14 -2.520 -10.431 -2.510 1.00 0.00 C ATOM 131 C CYS A 14 -2.928 -11.728 -3.201 1.00 0.00 C ATOM 132 O CYS A 14 -3.411 -11.715 -4.333 1.00 0.00 O ATOM 133 CB CYS A 14 -1.008 -10.219 -2.641 1.00 0.00 C ATOM 134 SG CYS A 14 -0.539 -8.579 -3.284 1.00 0.00 S ATOM 0 H CYS A 14 -2.153 -10.688 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.037 -9.604 -2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.546 -10.360 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.600 -10.986 -3.300 1.00 0.00 H new ATOM 139 N VAL A 15 -2.728 -12.847 -2.511 1.00 0.00 N ATOM 140 CA VAL A 15 -3.075 -14.154 -3.056 1.00 0.00 C ATOM 141 C VAL A 15 -4.576 -14.406 -2.964 1.00 0.00 C ATOM 142 O VAL A 15 -5.226 -14.718 -3.962 1.00 0.00 O ATOM 143 CB VAL A 15 -2.331 -15.285 -2.321 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.541 -16.613 -3.034 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.848 -14.962 -2.205 1.00 0.00 C ATOM 0 H VAL A 15 -2.327 -12.874 -1.573 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.772 -14.151 -4.103 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.740 -15.370 -1.314 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.008 -17.400 -2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.605 -16.848 -3.060 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.160 -16.543 -4.053 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.339 -15.772 -1.683 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.421 -14.848 -3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.720 -14.034 -1.647 1.00 0.00 H new ATOM 155 N ASN A 16 -5.122 -14.268 -1.761 1.00 0.00 N ATOM 156 CA ASN A 16 -6.547 -14.479 -1.537 1.00 0.00 C ATOM 157 C ASN A 16 -7.377 -13.492 -2.351 1.00 0.00 C ATOM 158 O ASN A 16 -8.362 -13.867 -2.986 1.00 0.00 O ATOM 159 CB ASN A 16 -6.879 -14.341 -0.051 1.00 0.00 C ATOM 160 CG ASN A 16 -7.831 -15.417 0.433 1.00 0.00 C ATOM 161 OD1 ASN A 16 -8.984 -15.138 0.765 1.00 0.00 O ATOM 162 ND2 ASN A 16 -7.353 -16.655 0.475 1.00 0.00 N ATOM 0 H ASN A 16 -4.598 -14.010 -0.925 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.794 -15.489 -1.863 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.958 -14.387 0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.321 -13.361 0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.948 -17.421 0.792 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.391 -16.840 0.190 1.00 0.00 H new ATOM 169 N ALA A 17 -6.970 -12.227 -2.328 1.00 0.00 N ATOM 170 CA ALA A 17 -7.674 -11.184 -3.064 1.00 0.00 C ATOM 171 C ALA A 17 -6.823 -10.655 -4.215 1.00 0.00 C ATOM 172 O ALA A 17 -5.677 -10.251 -4.017 1.00 0.00 O ATOM 173 CB ALA A 17 -8.062 -10.049 -2.129 1.00 0.00 C ATOM 0 H ALA A 17 -6.156 -11.900 -1.807 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.580 -11.619 -3.486 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.587 -9.277 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.713 -10.431 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.164 -9.624 -1.681 1.00 0.00 H new ATOM 179 N ASP A 18 -7.392 -10.661 -5.416 1.00 0.00 N ATOM 180 CA ASP A 18 -6.685 -10.182 -6.598 1.00 0.00 C ATOM 181 C ASP A 18 -6.988 -8.709 -6.854 1.00 0.00 C ATOM 182 O ASP A 18 -7.818 -8.373 -7.699 1.00 0.00 O ATOM 183 CB ASP A 18 -7.072 -11.014 -7.821 1.00 0.00 C ATOM 184 CG ASP A 18 -6.010 -10.981 -8.903 1.00 0.00 C ATOM 185 OD1 ASP A 18 -4.819 -10.826 -8.561 1.00 0.00 O ATOM 186 OD2 ASP A 18 -6.371 -11.110 -10.092 1.00 0.00 O ATOM 0 H ASP A 18 -8.340 -10.992 -5.596 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.615 -10.288 -6.419 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.243 -12.046 -7.515 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -8.012 -10.642 -8.227 1.00 0.00 H new ATOM 191 N LYS A 19 -6.310 -7.834 -6.120 1.00 0.00 N ATOM 192 CA LYS A 19 -6.506 -6.397 -6.269 1.00 0.00 C ATOM 193 C LYS A 19 -5.164 -5.672 -6.378 1.00 0.00 C ATOM 194 O LYS A 19 -4.241 -5.945 -5.609 1.00 0.00 O ATOM 195 CB LYS A 19 -7.301 -5.845 -5.083 1.00 0.00 C ATOM 196 CG LYS A 19 -8.800 -5.793 -5.327 1.00 0.00 C ATOM 197 CD LYS A 19 -9.559 -5.448 -4.055 1.00 0.00 C ATOM 198 CE LYS A 19 -9.590 -3.948 -3.814 1.00 0.00 C ATOM 199 NZ LYS A 19 -10.611 -3.570 -2.798 1.00 0.00 N ATOM 0 H LYS A 19 -5.620 -8.095 -5.416 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.068 -6.225 -7.187 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.105 -6.462 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.944 -4.841 -4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.019 -5.052 -6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.142 -6.756 -5.706 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.578 -5.828 -4.124 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.091 -5.944 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.607 -3.613 -3.483 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.803 -3.434 -4.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.601 -2.539 -2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.553 -3.867 -3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.394 -4.040 -1.896 1.00 0.00 H new ATOM 213 N PRO A 20 -5.033 -4.734 -7.335 1.00 0.00 N ATOM 214 CA PRO A 20 -3.791 -3.977 -7.530 1.00 0.00 C ATOM 215 C PRO A 20 -3.374 -3.217 -6.276 1.00 0.00 C ATOM 216 O PRO A 20 -4.217 -2.686 -5.550 1.00 0.00 O ATOM 217 CB PRO A 20 -4.135 -2.996 -8.656 1.00 0.00 C ATOM 218 CG PRO A 20 -5.303 -3.601 -9.353 1.00 0.00 C ATOM 219 CD PRO A 20 -6.076 -4.340 -8.299 1.00 0.00 C ATOM 0 HA PRO A 20 -2.952 -4.633 -7.762 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.379 -2.011 -8.259 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.294 -2.866 -9.337 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.918 -2.833 -9.822 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -4.978 -4.276 -10.144 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.834 -3.707 -7.837 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.592 -5.207 -8.711 1.00 0.00 H new ATOM 227 N CYS A 21 -2.069 -3.162 -6.028 1.00 0.00 N ATOM 228 CA CYS A 21 -1.542 -2.462 -4.862 1.00 0.00 C ATOM 229 C CYS A 21 -1.485 -0.959 -5.117 1.00 0.00 C ATOM 230 O CYS A 21 -0.599 -0.471 -5.820 1.00 0.00 O ATOM 231 CB CYS A 21 -0.149 -2.989 -4.510 1.00 0.00 C ATOM 232 SG CYS A 21 0.114 -3.260 -2.727 1.00 0.00 S ATOM 0 H CYS A 21 -1.358 -3.593 -6.618 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.211 -2.646 -4.021 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.017 -3.928 -5.038 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.598 -2.283 -4.874 1.00 0.00 H new ATOM 237 N CYS A 22 -2.438 -0.231 -4.545 1.00 0.00 N ATOM 238 CA CYS A 22 -2.501 1.216 -4.712 1.00 0.00 C ATOM 239 C CYS A 22 -1.521 1.918 -3.777 1.00 0.00 C ATOM 240 O CYS A 22 -0.836 1.275 -2.982 1.00 0.00 O ATOM 241 CB CYS A 22 -3.922 1.718 -4.450 1.00 0.00 C ATOM 242 SG CYS A 22 -4.445 3.076 -5.545 1.00 0.00 S ATOM 0 H CYS A 22 -3.178 -0.620 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.223 1.449 -5.740 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.617 0.886 -4.564 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.993 2.053 -3.415 1.00 0.00 H new ATOM 247 N SER A 23 -1.462 3.241 -3.880 1.00 0.00 N ATOM 248 CA SER A 23 -0.568 4.035 -3.045 1.00 0.00 C ATOM 249 C SER A 23 -1.319 5.190 -2.393 1.00 0.00 C ATOM 250 O SER A 23 -2.540 5.295 -2.511 1.00 0.00 O ATOM 251 CB SER A 23 0.597 4.574 -3.879 1.00 0.00 C ATOM 252 OG SER A 23 0.950 3.667 -4.909 1.00 0.00 O ATOM 0 H SER A 23 -2.023 3.787 -4.534 1.00 0.00 H new ATOM 0 HA SER A 23 -0.175 3.390 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.322 5.535 -4.315 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.458 4.751 -3.235 1.00 0.00 H new ATOM 0 HG SER A 23 1.695 4.035 -5.428 1.00 0.00 H new ATOM 258 N LYS A 24 -0.583 6.056 -1.704 1.00 0.00 N ATOM 259 CA LYS A 24 -1.181 7.204 -1.033 1.00 0.00 C ATOM 260 C LYS A 24 -0.135 8.277 -0.748 1.00 0.00 C ATOM 261 O LYS A 24 0.997 7.970 -0.372 1.00 0.00 O ATOM 262 CB LYS A 24 -1.850 6.768 0.272 1.00 0.00 C ATOM 263 CG LYS A 24 -0.900 6.086 1.244 1.00 0.00 C ATOM 264 CD LYS A 24 -1.654 5.250 2.265 1.00 0.00 C ATOM 265 CE LYS A 24 -2.254 6.116 3.361 1.00 0.00 C ATOM 266 NZ LYS A 24 -3.507 5.529 3.910 1.00 0.00 N ATOM 0 H LYS A 24 0.429 5.984 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.935 7.627 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.287 7.641 0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.670 6.088 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.207 5.451 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.302 6.838 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.446 4.692 1.766 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.979 4.518 2.707 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.528 6.239 4.165 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.462 7.110 2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.884 6.150 4.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.209 5.435 3.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.304 4.591 4.311 1.00 0.00 H new ATOM 280 N THR A 25 -0.521 9.536 -0.927 1.00 0.00 N ATOM 281 CA THR A 25 0.383 10.654 -0.689 1.00 0.00 C ATOM 282 C THR A 25 -0.343 11.801 0.006 1.00 0.00 C ATOM 283 O THR A 25 -1.457 12.165 -0.373 1.00 0.00 O ATOM 284 CB THR A 25 0.984 11.141 -2.008 1.00 0.00 C ATOM 285 OG1 THR A 25 1.635 12.387 -1.833 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.043 11.311 -3.107 1.00 0.00 C ATOM 0 H THR A 25 -1.454 9.807 -1.236 1.00 0.00 H new ATOM 0 HA THR A 25 1.186 10.308 -0.038 1.00 0.00 H new ATOM 0 HB THR A 25 1.689 10.365 -2.308 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.902 12.742 -2.706 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.450 11.658 -4.015 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.530 10.355 -3.301 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.790 12.042 -2.797 1.00 0.00 H new ATOM 294 N VAL A 26 0.292 12.366 1.028 1.00 0.00 N ATOM 295 CA VAL A 26 -0.294 13.470 1.777 1.00 0.00 C ATOM 296 C VAL A 26 -0.036 14.804 1.082 1.00 0.00 C ATOM 297 O VAL A 26 1.109 15.233 0.944 1.00 0.00 O ATOM 298 CB VAL A 26 0.261 13.531 3.214 1.00 0.00 C ATOM 299 CG1 VAL A 26 1.765 13.762 3.200 1.00 0.00 C ATOM 300 CG2 VAL A 26 -0.444 14.613 4.017 1.00 0.00 C ATOM 0 H VAL A 26 1.213 12.077 1.356 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.368 13.290 1.820 1.00 0.00 H new ATOM 0 HB VAL A 26 0.069 12.572 3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.137 13.802 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.254 12.946 2.668 1.00 0.00 H new ATOM 0 HG13 VAL A 26 1.984 14.704 2.698 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.037 14.639 5.028 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.289 15.580 3.539 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.511 14.396 4.061 1.00 0.00 H new ATOM 310 N ARG A 27 -1.110 15.456 0.647 1.00 0.00 N ATOM 311 CA ARG A 27 -1.001 16.741 -0.032 1.00 0.00 C ATOM 312 C ARG A 27 -2.002 17.743 0.533 1.00 0.00 C ATOM 313 O ARG A 27 -3.085 17.934 -0.022 1.00 0.00 O ATOM 314 CB ARG A 27 -1.228 16.569 -1.536 1.00 0.00 C ATOM 315 CG ARG A 27 -0.043 15.955 -2.265 1.00 0.00 C ATOM 316 CD ARG A 27 -0.038 16.326 -3.739 1.00 0.00 C ATOM 317 NE ARG A 27 -1.361 16.184 -4.348 1.00 0.00 N ATOM 318 CZ ARG A 27 -2.231 17.184 -4.490 1.00 0.00 C ATOM 319 NH1 ARG A 27 -1.934 18.404 -4.061 1.00 0.00 N ATOM 320 NH2 ARG A 27 -3.405 16.959 -5.064 1.00 0.00 N ATOM 0 H ARG A 27 -2.065 15.115 0.753 1.00 0.00 H new ATOM 0 HA ARG A 27 0.005 17.126 0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.105 15.941 -1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.449 17.542 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.884 16.292 -1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.075 14.870 -2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.304 17.355 -3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.674 15.693 -4.269 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.635 15.261 -4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.033 18.584 -3.618 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.607 19.162 -4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.640 16.023 -5.395 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.073 17.722 -5.174 1.00 0.00 H new ATOM 334 N TYR A 28 -1.633 18.379 1.640 1.00 0.00 N ATOM 335 CA TYR A 28 -2.499 19.362 2.281 1.00 0.00 C ATOM 336 C TYR A 28 -1.713 20.217 3.270 1.00 0.00 C ATOM 337 O TYR A 28 -2.250 20.663 4.283 1.00 0.00 O ATOM 338 CB TYR A 28 -3.655 18.664 2.999 1.00 0.00 C ATOM 339 CG TYR A 28 -4.683 19.617 3.563 1.00 0.00 C ATOM 340 CD1 TYR A 28 -5.223 20.630 2.780 1.00 0.00 C ATOM 341 CD2 TYR A 28 -5.114 19.506 4.880 1.00 0.00 C ATOM 342 CE1 TYR A 28 -6.163 21.504 3.293 1.00 0.00 C ATOM 343 CE2 TYR A 28 -6.053 20.375 5.399 1.00 0.00 C ATOM 344 CZ TYR A 28 -6.574 21.373 4.602 1.00 0.00 C ATOM 345 OH TYR A 28 -7.510 22.241 5.115 1.00 0.00 O ATOM 0 H TYR A 28 -0.741 18.231 2.112 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.903 20.013 1.506 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -4.146 17.984 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -3.253 18.055 3.809 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.903 20.736 1.754 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.707 18.727 5.508 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.573 22.286 2.671 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.378 20.274 6.424 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.691 22.012 6.050 1.00 0.00 H new ATOM 355 N GLY A 29 -0.438 20.440 2.968 1.00 0.00 N ATOM 356 CA GLY A 29 0.401 21.241 3.840 1.00 0.00 C ATOM 357 C GLY A 29 1.865 21.180 3.452 1.00 0.00 C ATOM 358 O GLY A 29 2.204 20.777 2.339 1.00 0.00 O ATOM 0 H GLY A 29 0.029 20.081 2.135 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.064 22.277 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.286 20.896 4.867 1.00 0.00 H new ATOM 362 N ASP A 30 2.736 21.580 4.373 1.00 0.00 N ATOM 363 CA ASP A 30 4.173 21.570 4.121 1.00 0.00 C ATOM 364 C ASP A 30 4.689 20.141 3.980 1.00 0.00 C ATOM 365 O ASP A 30 3.908 19.194 3.891 1.00 0.00 O ATOM 366 CB ASP A 30 4.914 22.288 5.251 1.00 0.00 C ATOM 367 CG ASP A 30 5.888 23.329 4.734 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.933 22.937 4.173 1.00 0.00 O ATOM 369 OD2 ASP A 30 5.604 24.536 4.889 1.00 0.00 O ATOM 0 H ASP A 30 2.472 21.915 5.300 1.00 0.00 H new ATOM 0 HA ASP A 30 4.359 22.096 3.185 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.190 22.767 5.910 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.454 21.555 5.851 1.00 0.00 H new ATOM 374 N SER A 31 6.010 19.994 3.963 1.00 0.00 N ATOM 375 CA SER A 31 6.631 18.680 3.834 1.00 0.00 C ATOM 376 C SER A 31 6.228 18.015 2.521 1.00 0.00 C ATOM 377 O SER A 31 5.347 18.501 1.812 1.00 0.00 O ATOM 378 CB SER A 31 6.237 17.789 5.013 1.00 0.00 C ATOM 379 OG SER A 31 7.327 16.985 5.431 1.00 0.00 O ATOM 0 H SER A 31 6.671 20.768 4.037 1.00 0.00 H new ATOM 0 HA SER A 31 7.713 18.814 3.835 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.898 18.408 5.844 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.400 17.152 4.728 1.00 0.00 H new ATOM 0 HG SER A 31 7.050 16.426 6.187 1.00 0.00 H new ATOM 385 N LYS A 32 6.879 16.901 2.205 1.00 0.00 N ATOM 386 CA LYS A 32 6.589 16.167 0.978 1.00 0.00 C ATOM 387 C LYS A 32 6.974 14.697 1.119 1.00 0.00 C ATOM 388 O LYS A 32 8.037 14.278 0.663 1.00 0.00 O ATOM 389 CB LYS A 32 7.334 16.794 -0.203 1.00 0.00 C ATOM 390 CG LYS A 32 6.454 17.666 -1.084 1.00 0.00 C ATOM 391 CD LYS A 32 7.201 18.894 -1.578 1.00 0.00 C ATOM 392 CE LYS A 32 6.377 19.675 -2.590 1.00 0.00 C ATOM 393 NZ LYS A 32 7.100 20.881 -3.082 1.00 0.00 N ATOM 0 H LYS A 32 7.611 16.486 2.781 1.00 0.00 H new ATOM 0 HA LYS A 32 5.516 16.225 0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.161 17.394 0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.769 16.000 -0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.103 17.085 -1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.572 17.977 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.446 19.537 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.144 18.590 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.131 19.030 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.434 19.978 -2.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.505 21.386 -3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.313 21.509 -2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.988 20.591 -3.539 1.00 0.00 H new ATOM 407 N ASN A 33 6.100 13.922 1.753 1.00 0.00 N ATOM 408 CA ASN A 33 6.348 12.498 1.953 1.00 0.00 C ATOM 409 C ASN A 33 5.267 11.659 1.279 1.00 0.00 C ATOM 410 O ASN A 33 4.089 11.754 1.621 1.00 0.00 O ATOM 411 CB ASN A 33 6.403 12.174 3.447 1.00 0.00 C ATOM 412 CG ASN A 33 7.466 12.974 4.173 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.663 12.771 3.963 1.00 0.00 O ATOM 414 ND2 ASN A 33 7.035 13.890 5.032 1.00 0.00 N ATOM 0 H ASN A 33 5.215 14.255 2.137 1.00 0.00 H new ATOM 0 HA ASN A 33 7.309 12.254 1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.430 12.376 3.896 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.600 11.110 3.578 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.705 14.459 5.549 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.034 14.024 5.175 1.00 0.00 H new ATOM 421 N VAL A 34 5.677 10.836 0.318 1.00 0.00 N ATOM 422 CA VAL A 34 4.745 9.980 -0.405 1.00 0.00 C ATOM 423 C VAL A 34 4.848 8.534 0.066 1.00 0.00 C ATOM 424 O VAL A 34 5.897 8.100 0.543 1.00 0.00 O ATOM 425 CB VAL A 34 4.995 10.032 -1.923 1.00 0.00 C ATOM 426 CG1 VAL A 34 4.673 11.414 -2.471 1.00 0.00 C ATOM 427 CG2 VAL A 34 6.432 9.646 -2.241 1.00 0.00 C ATOM 0 H VAL A 34 6.649 10.745 0.023 1.00 0.00 H new ATOM 0 HA VAL A 34 3.744 10.357 -0.197 1.00 0.00 H new ATOM 0 HB VAL A 34 4.334 9.312 -2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.856 11.431 -3.545 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.626 11.647 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.306 12.155 -1.983 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.590 9.688 -3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.113 10.339 -1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.624 8.634 -1.886 1.00 0.00 H new ATOM 437 N ARG A 35 3.754 7.792 -0.071 1.00 0.00 N ATOM 438 CA ARG A 35 3.721 6.394 0.340 1.00 0.00 C ATOM 439 C ARG A 35 3.411 5.486 -0.846 1.00 0.00 C ATOM 440 O ARG A 35 2.684 5.872 -1.762 1.00 0.00 O ATOM 441 CB ARG A 35 2.678 6.190 1.442 1.00 0.00 C ATOM 442 CG ARG A 35 3.187 5.368 2.616 1.00 0.00 C ATOM 443 CD ARG A 35 2.530 5.791 3.921 1.00 0.00 C ATOM 444 NE ARG A 35 3.515 6.120 4.949 1.00 0.00 N ATOM 445 CZ ARG A 35 4.171 7.277 5.004 1.00 0.00 C ATOM 446 NH1 ARG A 35 3.950 8.216 4.093 1.00 0.00 N ATOM 447 NH2 ARG A 35 5.049 7.495 5.973 1.00 0.00 N ATOM 0 H ARG A 35 2.878 8.136 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 35 4.705 6.131 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.350 7.164 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.803 5.698 1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.990 4.312 2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.268 5.481 2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.891 6.656 3.741 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.886 4.988 4.280 1.00 0.00 H new ATOM 0 HE ARG A 35 3.711 5.422 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.275 8.053 3.346 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.455 9.101 4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.222 6.776 6.676 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.552 8.381 6.016 1.00 0.00 H new ATOM 461 N LYS A 36 3.967 4.279 -0.823 1.00 0.00 N ATOM 462 CA LYS A 36 3.749 3.317 -1.897 1.00 0.00 C ATOM 463 C LYS A 36 3.700 1.894 -1.348 1.00 0.00 C ATOM 464 O LYS A 36 4.688 1.388 -0.818 1.00 0.00 O ATOM 465 CB LYS A 36 4.857 3.433 -2.946 1.00 0.00 C ATOM 466 CG LYS A 36 4.605 2.601 -4.193 1.00 0.00 C ATOM 467 CD LYS A 36 5.169 3.272 -5.434 1.00 0.00 C ATOM 468 CE LYS A 36 4.821 2.495 -6.694 1.00 0.00 C ATOM 469 NZ LYS A 36 4.965 3.329 -7.919 1.00 0.00 N ATOM 0 H LYS A 36 4.571 3.944 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 36 2.790 3.541 -2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.966 4.479 -3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.802 3.125 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.058 1.617 -4.073 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.533 2.446 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.777 4.286 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.252 3.355 -5.344 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.468 1.621 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.797 2.128 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.719 2.762 -8.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.329 4.150 -7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.948 3.658 -8.001 1.00 0.00 H new ATOM 483 N PHE A 37 2.541 1.254 -1.480 1.00 0.00 N ATOM 484 CA PHE A 37 2.362 -0.109 -0.995 1.00 0.00 C ATOM 485 C PHE A 37 2.705 -1.124 -2.082 1.00 0.00 C ATOM 486 O PHE A 37 2.279 -0.988 -3.229 1.00 0.00 O ATOM 487 CB PHE A 37 0.923 -0.321 -0.523 1.00 0.00 C ATOM 488 CG PHE A 37 0.659 0.215 0.855 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.670 1.580 1.095 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.400 -0.645 1.910 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.427 2.077 2.362 1.00 0.00 C ATOM 492 CE2 PHE A 37 0.157 -0.154 3.179 1.00 0.00 C ATOM 493 CZ PHE A 37 0.170 1.208 3.405 1.00 0.00 C ATOM 0 H PHE A 37 1.713 1.658 -1.918 1.00 0.00 H new ATOM 0 HA PHE A 37 3.040 -0.259 -0.154 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.244 0.159 -1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.697 -1.387 -0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.871 2.263 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.388 -1.711 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.438 3.143 2.536 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.043 -0.835 3.993 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.020 1.594 4.396 1.00 0.00 H new ATOM 503 N ILE A 38 3.479 -2.140 -1.712 1.00 0.00 N ATOM 504 CA ILE A 38 3.881 -3.177 -2.653 1.00 0.00 C ATOM 505 C ILE A 38 3.223 -4.510 -2.314 1.00 0.00 C ATOM 506 O ILE A 38 2.625 -4.665 -1.250 1.00 0.00 O ATOM 507 CB ILE A 38 5.409 -3.361 -2.660 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.933 -3.488 -1.229 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.080 -2.196 -3.373 1.00 0.00 C ATOM 510 CD1 ILE A 38 7.091 -4.450 -1.092 1.00 0.00 C ATOM 0 H ILE A 38 3.840 -2.266 -0.766 1.00 0.00 H new ATOM 0 HA ILE A 38 3.554 -2.854 -3.642 1.00 0.00 H new ATOM 0 HB ILE A 38 5.648 -4.278 -3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.245 -2.505 -0.876 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.120 -3.816 -0.581 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.160 -2.341 -3.370 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.724 -2.145 -4.402 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.837 -1.266 -2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.410 -4.489 -0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.779 -5.444 -1.413 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.920 -4.112 -1.713 1.00 0.00 H new ATOM 522 N CYS A 39 3.340 -5.471 -3.225 1.00 0.00 N ATOM 523 CA CYS A 39 2.760 -6.793 -3.022 1.00 0.00 C ATOM 524 C CYS A 39 3.842 -7.812 -2.680 1.00 0.00 C ATOM 525 O CYS A 39 4.505 -8.350 -3.566 1.00 0.00 O ATOM 526 CB CYS A 39 1.999 -7.236 -4.274 1.00 0.00 C ATOM 527 SG CYS A 39 1.268 -8.902 -4.153 1.00 0.00 S ATOM 0 H CYS A 39 3.832 -5.358 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 39 2.064 -6.735 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.205 -6.517 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.678 -7.210 -5.126 1.00 0.00 H new ATOM 532 N ASP A 40 4.017 -8.071 -1.388 1.00 0.00 N ATOM 533 CA ASP A 40 5.020 -9.025 -0.928 1.00 0.00 C ATOM 534 C ASP A 40 4.483 -10.451 -0.985 1.00 0.00 C ATOM 535 O ASP A 40 3.684 -10.856 -0.141 1.00 0.00 O ATOM 536 CB ASP A 40 5.459 -8.689 0.498 1.00 0.00 C ATOM 537 CG ASP A 40 6.917 -9.021 0.749 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.782 -8.188 0.408 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.193 -10.114 1.286 1.00 0.00 O ATOM 0 H ASP A 40 3.477 -7.634 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 40 5.882 -8.955 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.294 -7.628 0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.837 -9.238 1.205 1.00 0.00 H new ATOM 544 N ARG A 41 4.928 -11.206 -1.984 1.00 0.00 N ATOM 545 CA ARG A 41 4.492 -12.588 -2.150 1.00 0.00 C ATOM 546 C ARG A 41 5.567 -13.563 -1.675 1.00 0.00 C ATOM 547 O ARG A 41 5.601 -14.718 -2.099 1.00 0.00 O ATOM 548 CB ARG A 41 4.150 -12.861 -3.617 1.00 0.00 C ATOM 549 CG ARG A 41 2.745 -13.399 -3.825 1.00 0.00 C ATOM 550 CD ARG A 41 2.551 -13.926 -5.238 1.00 0.00 C ATOM 551 NE ARG A 41 2.169 -12.867 -6.171 1.00 0.00 N ATOM 552 CZ ARG A 41 3.040 -12.096 -6.822 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.346 -12.261 -6.650 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.602 -11.158 -7.648 1.00 0.00 N ATOM 0 H ARG A 41 5.590 -10.885 -2.690 1.00 0.00 H new ATOM 0 HA ARG A 41 3.601 -12.737 -1.540 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.264 -11.938 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.867 -13.575 -4.021 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.551 -14.197 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.020 -12.610 -3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.474 -14.395 -5.580 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.783 -14.700 -5.234 1.00 0.00 H new ATOM 0 HE ARG A 41 1.175 -12.708 -6.334 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.690 -12.982 -6.016 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.006 -11.667 -7.152 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.600 -11.027 -7.785 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.267 -10.567 -8.147 1.00 0.00 H new ATOM 568 N ASP A 42 6.443 -13.092 -0.793 1.00 0.00 N ATOM 569 CA ASP A 42 7.517 -13.924 -0.264 1.00 0.00 C ATOM 570 C ASP A 42 7.158 -14.459 1.119 1.00 0.00 C ATOM 571 O ASP A 42 7.234 -15.663 1.369 1.00 0.00 O ATOM 572 CB ASP A 42 8.821 -13.128 -0.192 1.00 0.00 C ATOM 573 CG ASP A 42 9.616 -13.203 -1.481 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.106 -14.303 -1.812 1.00 0.00 O ATOM 575 OD2 ASP A 42 9.748 -12.163 -2.159 1.00 0.00 O ATOM 0 H ASP A 42 6.430 -12.139 -0.430 1.00 0.00 H new ATOM 0 HA ASP A 42 7.653 -14.769 -0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.595 -12.085 0.032 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.429 -13.506 0.629 1.00 0.00 H new ATOM 580 N GLY A 43 6.769 -13.557 2.013 1.00 0.00 N ATOM 581 CA GLY A 43 6.404 -13.959 3.360 1.00 0.00 C ATOM 582 C GLY A 43 5.102 -14.734 3.403 1.00 0.00 C ATOM 583 O GLY A 43 5.102 -15.964 3.351 1.00 0.00 O ATOM 0 H GLY A 43 6.700 -12.556 1.830 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.201 -14.571 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.316 -13.073 3.989 1.00 0.00 H new ATOM 587 N GLU A 44 3.989 -14.013 3.497 1.00 0.00 N ATOM 588 CA GLU A 44 2.674 -14.640 3.547 1.00 0.00 C ATOM 589 C GLU A 44 1.884 -14.354 2.274 1.00 0.00 C ATOM 590 O GLU A 44 1.081 -15.176 1.832 1.00 0.00 O ATOM 591 CB GLU A 44 1.895 -14.143 4.767 1.00 0.00 C ATOM 592 CG GLU A 44 1.590 -12.654 4.727 1.00 0.00 C ATOM 593 CD GLU A 44 1.045 -12.136 6.043 1.00 0.00 C ATOM 594 OE1 GLU A 44 1.696 -12.361 7.085 1.00 0.00 O ATOM 595 OE2 GLU A 44 -0.033 -11.504 6.033 1.00 0.00 O ATOM 0 H GLU A 44 3.972 -12.994 3.540 1.00 0.00 H new ATOM 0 HA GLU A 44 2.817 -15.717 3.629 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.958 -14.696 4.840 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.467 -14.365 5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.498 -12.107 4.474 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.867 -12.456 3.935 1.00 0.00 H new ATOM 602 N GLY A 45 2.116 -13.183 1.689 1.00 0.00 N ATOM 603 CA GLY A 45 1.418 -12.811 0.473 1.00 0.00 C ATOM 604 C GLY A 45 0.370 -11.742 0.711 1.00 0.00 C ATOM 605 O GLY A 45 -0.828 -12.008 0.618 1.00 0.00 O ATOM 0 H GLY A 45 2.775 -12.486 2.036 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.139 -12.452 -0.261 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.942 -13.694 0.046 1.00 0.00 H new ATOM 609 N VAL A 46 0.821 -10.529 1.018 1.00 0.00 N ATOM 610 CA VAL A 46 -0.092 -9.419 1.270 1.00 0.00 C ATOM 611 C VAL A 46 0.504 -8.095 0.804 1.00 0.00 C ATOM 612 O VAL A 46 1.712 -7.985 0.595 1.00 0.00 O ATOM 613 CB VAL A 46 -0.444 -9.304 2.766 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.371 -10.434 3.187 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.819 -9.291 3.615 1.00 0.00 C ATOM 0 H VAL A 46 1.809 -10.290 1.098 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.999 -9.629 0.703 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.967 -8.361 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.608 -10.335 4.246 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.291 -10.387 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.880 -11.391 3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.549 -9.209 4.668 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.375 -10.214 3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.439 -8.440 3.332 1.00 0.00 H new ATOM 625 N CYS A 47 -0.352 -7.090 0.649 1.00 0.00 N ATOM 626 CA CYS A 47 0.087 -5.770 0.217 1.00 0.00 C ATOM 627 C CYS A 47 0.489 -4.923 1.419 1.00 0.00 C ATOM 628 O CYS A 47 -0.361 -4.495 2.199 1.00 0.00 O ATOM 629 CB CYS A 47 -1.023 -5.069 -0.572 1.00 0.00 C ATOM 630 SG CYS A 47 -0.758 -5.059 -2.375 1.00 0.00 S ATOM 0 H CYS A 47 -1.355 -7.166 0.817 1.00 0.00 H new ATOM 0 HA CYS A 47 0.955 -5.892 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.972 -5.559 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.109 -4.040 -0.222 1.00 0.00 H new ATOM 635 N VAL A 48 1.791 -4.693 1.563 1.00 0.00 N ATOM 636 CA VAL A 48 2.315 -3.905 2.674 1.00 0.00 C ATOM 637 C VAL A 48 2.877 -2.570 2.188 1.00 0.00 C ATOM 638 O VAL A 48 3.183 -2.409 1.006 1.00 0.00 O ATOM 639 CB VAL A 48 3.421 -4.667 3.431 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.813 -5.648 4.421 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.344 -5.387 2.457 1.00 0.00 C ATOM 0 H VAL A 48 2.504 -5.042 0.923 1.00 0.00 H new ATOM 0 HA VAL A 48 1.480 -3.721 3.350 1.00 0.00 H new ATOM 0 HB VAL A 48 4.015 -3.942 3.988 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.609 -6.176 4.945 1.00 0.00 H new ATOM 0 HG12 VAL A 48 2.201 -5.105 5.142 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.192 -6.367 3.886 1.00 0.00 H new ATOM 0 HG21 VAL A 48 5.117 -5.918 3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.767 -6.099 1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.810 -4.660 1.792 1.00 0.00 H new ATOM 651 N PRO A 49 3.018 -1.590 3.099 1.00 0.00 N ATOM 652 CA PRO A 49 3.546 -0.263 2.757 1.00 0.00 C ATOM 653 C PRO A 49 4.991 -0.321 2.276 1.00 0.00 C ATOM 654 O PRO A 49 5.703 -1.291 2.532 1.00 0.00 O ATOM 655 CB PRO A 49 3.459 0.516 4.074 1.00 0.00 C ATOM 656 CG PRO A 49 3.398 -0.526 5.138 1.00 0.00 C ATOM 657 CD PRO A 49 2.678 -1.695 4.529 1.00 0.00 C ATOM 0 HA PRO A 49 2.987 0.193 1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.325 1.164 4.206 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.576 1.155 4.097 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.399 -0.810 5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.869 -0.156 6.017 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.013 -2.641 4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.602 -1.635 4.693 1.00 0.00 H new ATOM 665 N PHE A 50 5.418 0.729 1.579 1.00 0.00 N ATOM 666 CA PHE A 50 6.781 0.802 1.064 1.00 0.00 C ATOM 667 C PHE A 50 7.167 2.244 0.750 1.00 0.00 C ATOM 668 O PHE A 50 6.352 3.157 0.879 1.00 0.00 O ATOM 669 CB PHE A 50 6.922 -0.065 -0.189 1.00 0.00 C ATOM 670 CG PHE A 50 8.099 -1.001 -0.145 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.407 -1.697 1.012 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.895 -1.184 -1.265 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.487 -2.558 1.054 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.977 -2.043 -1.229 1.00 0.00 C ATOM 675 CZ PHE A 50 10.273 -2.732 -0.069 1.00 0.00 C ATOM 0 H PHE A 50 4.840 1.540 1.358 1.00 0.00 H new ATOM 0 HA PHE A 50 7.456 0.426 1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.010 -0.647 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.016 0.583 -1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.795 -1.565 1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.667 -0.650 -2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.716 -3.094 1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.591 -2.176 -2.108 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.117 -3.405 -0.040 1.00 0.00 H new ATOM 685 N ASP A 51 8.414 2.441 0.334 1.00 0.00 N ATOM 686 CA ASP A 51 8.909 3.771 -0.001 1.00 0.00 C ATOM 687 C ASP A 51 8.791 4.714 1.193 1.00 0.00 C ATOM 688 O ASP A 51 7.696 5.156 1.541 1.00 0.00 O ATOM 689 CB ASP A 51 8.137 4.339 -1.193 1.00 0.00 C ATOM 690 CG ASP A 51 9.031 5.104 -2.149 1.00 0.00 C ATOM 691 OD1 ASP A 51 9.759 4.454 -2.930 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.002 6.352 -2.120 1.00 0.00 O ATOM 0 H ASP A 51 9.101 1.695 0.221 1.00 0.00 H new ATOM 0 HA ASP A 51 9.962 3.683 -0.267 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.650 3.524 -1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.348 4.999 -0.831 1.00 0.00 H new ATOM 697 N GLY A 52 9.924 5.018 1.816 1.00 0.00 N ATOM 698 CA GLY A 52 9.926 5.907 2.963 1.00 0.00 C ATOM 699 C GLY A 52 11.319 6.376 3.333 1.00 0.00 C ATOM 700 O GLY A 52 12.108 6.745 2.463 1.00 0.00 O ATOM 0 H GLY A 52 10.842 4.664 1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.300 6.773 2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.480 5.395 3.816 1.00 0.00 H new TER 704 GLY A 52